----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:30:04.095 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node317 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111211111112111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111111111111111111111222211 # atoms in fragment 1/2: 137 6 fragment masses (1/2) : 845.15 19.05 CMA distance (Bohr) : 3.025 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 317 : : # atomic orbitals 316 : : # shells 200 : : # electrons 323 : : 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 -172.8761739 -0.172876E+03 0.439E+00 1.38 0.0 T 2 -172.1915462 0.684628E+00 0.551E+00 0.20 1.0 T 3 -174.0093722 -0.181783E+01 0.319E+00 0.40 1.0 T 4 -174.1292640 -0.119892E+00 0.232E+00 1.05 1.0 T 5 -174.2313694 -0.102105E+00 0.155E+00 0.64 1.0 T 6 -174.0890043 0.142365E+00 0.173E+00 0.36 1.0 T 7 -174.2439324 -0.154928E+00 0.823E-01 0.46 1.0 T 8 -174.2441207 -0.188294E-03 0.470E-01 0.68 1.0 T 9 -174.2540512 -0.993052E-02 0.260E-01 0.54 1.0 T 10 -174.2545921 -0.540873E-03 0.166E-01 0.54 1.0 T 11 -174.2558571 -0.126498E-02 0.487E-02 0.58 1.0 T 12 -174.2558967 -0.396572E-04 0.321E-02 0.58 1.0 T 13 -174.2559561 -0.593423E-04 0.120E-02 0.57 1.0 T 14 -174.2559576 -0.148379E-05 0.599E-03 0.57 1.4 T 15 -174.2559593 -0.175218E-05 0.153E-03 0.57 5.5 T 16 -174.2559594 -0.115922E-06 0.827E-04 0.57 10.1 T 17 -174.2559594 0.687710E-07 0.105E-03 0.57 8.0 T 18 -174.2559594 -0.748739E-07 0.270E-04 0.57 31.0 T *** convergence criteria satisfied after 18 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6735055 -18.3270 ... ... ... ... 156 2.0000 -0.3451168 -9.3911 157 2.0000 -0.3435654 -9.3489 158 2.0000 -0.3318318 -9.0296 159 2.0000 -0.3140440 -8.5456 160 2.0000 -0.3108531 -8.4587 161 1.9766 -0.2767301 -7.5302 162 1.0234 -0.2696401 -7.3373 (HOMO) 163 0.0000 -0.2486230 -6.7654 (LUMO) 164 -0.2124001 -5.7797 165 -0.1197342 -3.2581 166 -0.0856017 -2.3293 167 -0.0456729 -1.2428 ... ... ... 316 2.2503381 61.2348 ------------------------------------------------------------- HL-Gap 0.0210171 Eh 0.5719 eV Fermi-level -0.2661582 Eh -7.2425 eV SCC (total) 0 d, 0 h, 0 min, 0.473 sec SCC setup ... 0 min, 0.005 sec ( 1.085%) Dispersion ... 0 min, 0.006 sec ( 1.187%) classical contributions ... 0 min, 0.001 sec ( 0.151%) integral evaluation ... 0 min, 0.016 sec ( 3.471%) iterations ... 0 min, 0.335 sec ( 70.875%) molecular gradient ... 0 min, 0.108 sec ( 22.822%) printout ... 0 min, 0.002 sec ( 0.398%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -172.205160413070 Eh :: :: total w/o Gsasa/hb -172.161888391059 Eh :: :: gradient norm 0.087832961179 Eh/a0 :: :: HOMO-LUMO gap 0.571904806464 eV :: ::.................................................:: :: SCC energy -174.255959445096 Eh :: :: -> isotropic ES 0.130372583275 Eh :: :: -> anisotropic ES 0.046983878886 Eh :: :: -> anisotropic XC 0.110326969531 Eh :: :: -> dispersion -0.197158872142 Eh :: :: -> Gsolv -0.055840235364 Eh :: :: -> Gelec -0.012568213353 Eh :: :: -> Gsasa -0.047795901883 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.036992377710 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000006 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 429 : : ANC micro-cycles 20 : : degrees of freedom 423 : :.................................................: : 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 1.0139814020268220E-002 Lowest eigenvalues of input Hessian 0.010000 0.010059 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010141 0.010250 0.010269 0.010295 0.010400 0.010461 0.010570 0.010747 0.010817 0.010895 Highest eigenvalues 1.450676 1.467463 1.467526 1.493122 1.503259 1.680935 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -174.2559594 -0.174256E+03 0.169E-04 0.57 0.0 T 2 -174.2559594 0.261226E-07 0.767E-04 0.57 10.9 T 3 -174.2559594 -0.274344E-07 0.111E-04 0.57 75.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.107 sec * total energy : -172.2051604 Eh change -0.3669527E-08 Eh gradient norm : 0.0878347 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4590305 α lambda -0.2300311E-01 maximum displ.: 0.1824245 α in ANC's #63, #175, #60, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -174.3530076 -0.174353E+03 0.732E-01 0.71 0.0 T 2 -174.3215134 0.314942E-01 0.249E+00 0.68 1.0 T 3 -174.3561380 -0.346246E-01 0.221E-01 0.69 1.0 T 4 -174.3562110 -0.729683E-04 0.144E-01 0.72 1.0 T 5 -174.3545034 0.170762E-02 0.192E-01 0.67 1.0 T 6 -174.3564540 -0.195066E-02 0.315E-02 0.71 1.0 T 7 -174.3564766 -0.226001E-04 0.182E-02 0.71 1.0 T 8 -174.3564659 0.107220E-04 0.176E-02 0.70 1.0 T 9 -174.3564859 -0.200374E-04 0.396E-03 0.70 2.1 T 10 -174.3564856 0.332600E-06 0.429E-03 0.71 2.0 T 11 -174.3564859 -0.268648E-06 0.240E-03 0.70 3.5 T 12 -174.3564863 -0.469256E-06 0.540E-04 0.71 15.5 T 13 -174.3564863 0.583384E-09 0.618E-04 0.71 13.5 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.107 sec * total energy : -172.2201502 Eh change -0.1498981E-01 Eh gradient norm : 0.0389648 Eh/α predicted -0.1392726E-01 ( -7.09%) displ. norm : 0.4813619 α lambda -0.9190428E-02 maximum displ.: 0.1897869 α in ANC's #63, #42, #37, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -174.4173381 -0.174417E+03 0.216E-01 0.66 0.0 T 2 -174.4123231 0.501501E-02 0.551E-01 0.70 1.0 T 3 -174.4174179 -0.509477E-02 0.142E-01 0.64 1.0 T 4 -174.4177558 -0.337946E-03 0.892E-02 0.67 1.0 T 5 -174.4178723 -0.116468E-03 0.287E-02 0.66 1.0 T 6 -174.4178824 -0.101367E-04 0.236E-02 0.66 1.0 T 7 -174.4178850 -0.256900E-05 0.458E-03 0.66 1.8 T 8 -174.4178837 0.124546E-05 0.700E-03 0.66 1.2 T 9 -174.4178853 -0.150627E-05 0.237E-03 0.66 3.5 T 10 -174.4178853 -0.153289E-07 0.152E-03 0.66 5.5 T 11 -174.4178854 -0.127324E-06 0.694E-04 0.66 12.1 T 12 -174.4178854 -0.370852E-08 0.730E-04 0.66 11.5 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.107 sec * total energy : -172.2250666 Eh change -0.4916328E-02 Eh gradient norm : 0.0198673 Eh/α predicted -0.5660185E-02 ( 15.13%) displ. norm : 0.3536358 α lambda -0.3158258E-02 maximum displ.: 0.1286179 α in ANC's #37, #60, #42, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -174.4231302 -0.174423E+03 0.276E-01 0.70 0.0 T 2 -174.4169772 0.615300E-02 0.766E-01 0.74 1.0 T 3 -174.4238728 -0.689568E-02 0.923E-02 0.70 1.0 T 4 -174.4239029 -0.300467E-04 0.752E-02 0.71 1.0 T 5 -174.4237539 0.148966E-03 0.753E-02 0.70 1.0 T 6 -174.4239847 -0.230808E-03 0.215E-02 0.71 1.0 T 7 -174.4239968 -0.120821E-04 0.666E-03 0.71 1.3 T 8 -174.4239917 0.515844E-05 0.105E-02 0.71 1.0 T 9 -174.4239991 -0.740547E-05 0.354E-03 0.71 2.4 T 10 -174.4239994 -0.382018E-06 0.149E-03 0.71 5.6 T 11 -174.4239994 0.464571E-07 0.105E-03 0.71 8.0 T 12 -174.4239995 -0.606041E-07 0.540E-04 0.71 15.5 T 13 -174.4239995 -0.732356E-08 0.252E-04 0.71 33.2 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.107 sec * total energy : -172.2270750 Eh change -0.2008421E-02 Eh gradient norm : 0.0144068 Eh/α predicted -0.1776652E-02 ( -11.54%) displ. norm : 0.4217681 α lambda -0.2284541E-02 maximum displ.: 0.1830677 α in ANC's #42, #37, #43, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -174.4174823 -0.174417E+03 0.192E-01 0.72 0.0 T 2 -174.4123606 0.512173E-02 0.477E-01 0.74 1.0 T 3 -174.4178480 -0.548740E-02 0.112E-01 0.71 1.0 T 4 -174.4181617 -0.313670E-03 0.423E-02 0.72 1.0 T 5 -174.4181456 0.160741E-04 0.472E-02 0.72 1.0 T 6 -174.4181696 -0.239812E-04 0.187E-02 0.72 1.0 T 7 -174.4181739 -0.435139E-05 0.572E-03 0.72 1.5 T 8 -174.4181740 -0.348784E-07 0.469E-03 0.72 1.8 T 9 -174.4181743 -0.293479E-06 0.256E-03 0.72 3.3 T 10 -174.4181744 -0.153567E-06 0.732E-04 0.72 11.4 T 11 -174.4181744 -0.414775E-08 0.759E-04 0.72 11.0 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.107 sec * total energy : -172.2287591 Eh change -0.1684136E-02 Eh gradient norm : 0.0116956 Eh/α predicted -0.1345467E-02 ( -20.11%) displ. norm : 0.5154617 α lambda -0.1873290E-02 maximum displ.: 0.2146714 α in ANC's #42, #37, #63, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -174.4097125 -0.174410E+03 0.182E-01 0.77 0.0 T 2 -174.4043861 0.532636E-02 0.413E-01 0.78 1.0 T 3 -174.4102030 -0.581684E-02 0.123E-01 0.76 1.0 T 4 -174.4105511 -0.348159E-03 0.409E-02 0.77 1.0 T 5 -174.4105392 0.119141E-04 0.445E-02 0.76 1.0 T 6 -174.4105613 -0.220424E-04 0.207E-02 0.77 1.0 T 7 -174.4105651 -0.381227E-05 0.581E-03 0.77 1.4 T 8 -174.4105650 0.107883E-06 0.622E-03 0.76 1.3 T 9 -174.4105656 -0.594225E-06 0.345E-03 0.77 2.4 T 10 -174.4105659 -0.343005E-06 0.859E-04 0.77 9.7 T 11 -174.4105659 0.134877E-07 0.781E-04 0.77 10.7 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.107 sec * total energy : -172.2301129 Eh change -0.1353799E-02 Eh gradient norm : 0.0125979 Eh/α predicted -0.1185513E-02 ( -12.43%) displ. norm : 0.5146289 α lambda -0.1372196E-02 maximum displ.: 0.2020375 α in ANC's #42, #24, #28, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -174.4132446 -0.174413E+03 0.135E-01 0.85 0.0 T 2 -174.4130351 0.209499E-03 0.243E-01 0.83 1.0 T 3 -174.4134672 -0.432112E-03 0.472E-02 0.84 1.0 T 4 -174.4134548 0.124114E-04 0.480E-02 0.84 1.0 T 5 -174.4134814 -0.266584E-04 0.223E-02 0.84 1.0 T 6 -174.4134883 -0.693010E-05 0.125E-02 0.84 1.0 T 7 -174.4134893 -0.100652E-05 0.435E-03 0.84 1.9 T 8 -174.4134889 0.423718E-06 0.379E-03 0.84 2.2 T 9 -174.4134894 -0.492658E-06 0.224E-03 0.84 3.7 T 10 -174.4134899 -0.460487E-06 0.854E-04 0.84 9.8 T 11 -174.4134899 -0.736685E-08 0.557E-04 0.84 15.0 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.107 sec * total energy : -172.2311662 Eh change -0.1053286E-02 Eh gradient norm : 0.0164165 Eh/α predicted -0.8678105E-03 ( -17.61%) displ. norm : 0.5853894 α lambda -0.1466081E-02 maximum displ.: 0.2189583 α in ANC's #42, #24, #28, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -174.4161147 -0.174416E+03 0.156E-01 0.93 0.0 T 2 -174.4125005 0.361417E-02 0.375E-01 0.88 1.0 T 3 -174.4167747 -0.427421E-02 0.475E-02 0.91 1.0 T 4 -174.4168014 -0.266755E-04 0.368E-02 0.91 1.0 T 5 -174.4167922 0.923827E-05 0.282E-02 0.90 1.0 T 6 -174.4168089 -0.167151E-04 0.628E-03 0.90 1.3 T 7 -174.4168092 -0.275360E-06 0.455E-03 0.90 1.8 T 8 -174.4168099 -0.749094E-06 0.294E-03 0.90 2.8 T 9 -174.4168097 0.210546E-06 0.220E-03 0.90 3.8 T 10 -174.4168101 -0.357526E-06 0.923E-04 0.90 9.1 T 11 -174.4168101 -0.922867E-08 0.346E-04 0.90 24.2 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.108 sec * total energy : -172.2322547 Eh change -0.1088491E-02 Eh gradient norm : 0.0198835 Eh/α predicted -0.9842406E-03 ( -9.58%) displ. norm : 0.4691961 α lambda -0.1407605E-02 maximum displ.: 0.1805622 α in ANC's #24, #42, #28, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -174.4259973 -0.174426E+03 0.181E-01 0.94 0.0 T 2 -174.4111096 0.148877E-01 0.522E-01 0.85 1.0 T 3 -174.4283399 -0.172302E-01 0.565E-02 0.90 1.0 T 4 -174.4284628 -0.122971E-03 0.345E-02 0.91 1.0 T 5 -174.4285098 -0.469377E-04 0.226E-02 0.91 1.0 T 6 -174.4285213 -0.115379E-04 0.148E-02 0.91 1.0 T 7 -174.4285267 -0.536450E-05 0.330E-03 0.91 2.5 T 8 -174.4285265 0.121387E-06 0.307E-03 0.91 2.7 T 9 -174.4285269 -0.334472E-06 0.949E-04 0.91 8.8 T 10 -174.4285269 -0.838131E-08 0.517E-04 0.91 16.2 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.107 sec * total energy : -172.2332241 Eh change -0.9694030E-03 Eh gradient norm : 0.0172787 Eh/α predicted -0.8587437E-03 ( -11.42%) displ. norm : 0.3762034 α lambda -0.1312288E-02 maximum displ.: 0.1329929 α in ANC's #24, #5, #15, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -174.4332063 -0.174433E+03 0.139E-01 0.91 0.0 T 2 -174.4219816 0.112247E-01 0.408E-01 0.85 1.0 T 3 -174.4349395 -0.129578E-01 0.516E-02 0.89 1.0 T 4 -174.4351072 -0.167727E-03 0.279E-02 0.90 1.0 T 5 -174.4351515 -0.442837E-04 0.177E-02 0.90 1.0 T 6 -174.4351581 -0.665801E-05 0.124E-02 0.90 1.0 T 7 -174.4351589 -0.789127E-06 0.265E-03 0.90 3.2 T 8 -174.4351592 -0.309647E-06 0.317E-03 0.90 2.6 T 9 -174.4351593 -0.547036E-07 0.116E-03 0.90 7.2 T 10 -174.4351593 -0.855871E-08 0.665E-04 0.90 12.6 T 11 -174.4351593 -0.330763E-07 0.470E-04 0.90 17.8 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.107 sec * total energy : -172.2341264 Eh change -0.9023524E-03 Eh gradient norm : 0.0142966 Eh/α predicted -0.7490098E-03 ( -16.99%) displ. norm : 0.5261559 α lambda -0.1341063E-02 maximum displ.: 0.1747964 α in ANC's #24, #5, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -174.4337974 -0.174434E+03 0.149E-01 0.84 0.0 T 2 -174.4294535 0.434395E-02 0.365E-01 0.82 1.0 T 3 -174.4346049 -0.515145E-02 0.514E-02 0.84 1.0 T 4 -174.4346094 -0.445498E-05 0.324E-02 0.84 1.0 T 5 -174.4346166 -0.720596E-05 0.187E-02 0.84 1.0 T 6 -174.4346219 -0.531989E-05 0.747E-03 0.84 1.1 T 7 -174.4346248 -0.283270E-05 0.386E-03 0.84 2.2 T 8 -174.4346254 -0.686877E-06 0.282E-03 0.84 3.0 T 9 -174.4346255 -0.931962E-07 0.188E-03 0.84 4.4 T 10 -174.4346256 -0.519024E-07 0.617E-04 0.84 13.5 T 11 -174.4346256 -0.585470E-08 0.316E-04 0.84 26.5 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.107 sec * total energy : -172.2350557 Eh change -0.9292836E-03 Eh gradient norm : 0.0132623 Eh/α predicted -0.8561663E-03 ( -7.87%) displ. norm : 0.4650057 α lambda -0.1342721E-02 maximum displ.: 0.1508249 α in ANC's #5, #9, #36, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -174.4318973 -0.174432E+03 0.920E-02 0.81 0.0 T 2 -174.4303728 0.152457E-02 0.176E-01 0.80 1.0 T 3 -174.4322177 -0.184491E-02 0.556E-02 0.81 1.0 T 4 -174.4322578 -0.401324E-04 0.287E-02 0.81 1.0 T 5 -174.4322586 -0.828051E-06 0.188E-02 0.81 1.0 T 6 -174.4322590 -0.340099E-06 0.876E-03 0.81 1.0 T 7 -174.4322661 -0.713433E-05 0.332E-03 0.81 2.5 T 8 -174.4322662 -0.806209E-07 0.226E-03 0.81 3.7 T 9 -174.4322662 -0.293359E-07 0.160E-03 0.81 5.2 T 10 -174.4322662 -0.210800E-07 0.642E-04 0.81 13.0 T 11 -174.4322663 -0.117168E-07 0.405E-04 0.81 20.6 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.107 sec * total energy : -172.2358209 Eh change -0.7651780E-03 Eh gradient norm : 0.0145117 Eh/α predicted -0.8165301E-03 ( 6.71%) displ. norm : 0.5043781 α lambda -0.1035168E-02 maximum displ.: 0.1770137 α in ANC's #5, #9, #24, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -174.4251874 -0.174425E+03 0.135E-01 0.76 0.0 T 2 -174.4242062 0.981290E-03 0.316E-01 0.76 1.0 T 3 -174.4254337 -0.122753E-02 0.334E-02 0.76 1.0 T 4 -174.4254346 -0.875848E-06 0.340E-02 0.76 1.0 T 5 -174.4254373 -0.270337E-05 0.162E-02 0.76 1.0 T 6 -174.4254419 -0.465528E-05 0.782E-03 0.76 1.1 T 7 -174.4254432 -0.127020E-05 0.501E-03 0.76 1.7 T 8 -174.4254439 -0.665297E-06 0.216E-03 0.76 3.9 T 9 -174.4254438 0.226225E-07 0.190E-03 0.76 4.4 T 10 -174.4254439 -0.600927E-07 0.679E-04 0.76 12.3 T 11 -174.4254439 -0.108591E-07 0.447E-04 0.76 18.7 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.107 sec * total energy : -172.2366099 Eh change -0.7889813E-03 Eh gradient norm : 0.0126295 Eh/α predicted -0.6492576E-03 ( -17.71%) displ. norm : 0.5307548 α lambda -0.1113272E-02 maximum displ.: 0.1890220 α in ANC's #5, #9, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -174.4252684 -0.174425E+03 0.131E-01 0.72 0.0 T 2 -174.4247267 0.541724E-03 0.297E-01 0.71 1.0 T 3 -174.4254714 -0.744663E-03 0.317E-02 0.71 1.0 T 4 -174.4254758 -0.441563E-05 0.300E-02 0.71 1.0 T 5 -174.4254782 -0.243103E-05 0.178E-02 0.72 1.0 T 6 -174.4254827 -0.445819E-05 0.631E-03 0.71 1.3 T 7 -174.4254829 -0.262311E-06 0.605E-03 0.72 1.4 T 8 -174.4254836 -0.702118E-06 0.191E-03 0.72 4.4 T 9 -174.4254836 0.223548E-07 0.186E-03 0.71 4.5 T 10 -174.4254837 -0.534476E-07 0.531E-04 0.72 15.8 T 11 -174.4254837 -0.211449E-08 0.344E-04 0.72 24.3 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.107 sec * total energy : -172.2375456 Eh change -0.9357431E-03 Eh gradient norm : 0.0133324 Eh/α predicted -0.7134429E-03 ( -23.76%) displ. norm : 0.6686823 α lambda -0.1500014E-02 maximum displ.: 0.2276661 α in ANC's #5, #9, #14, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -174.4265810 -0.174427E+03 0.183E-01 0.69 0.0 T 2 -174.4259108 0.670190E-03 0.425E-01 0.69 1.0 T 3 -174.4269316 -0.102088E-02 0.423E-02 0.68 1.0 T 4 -174.4269291 0.257729E-05 0.555E-02 0.68 1.0 T 5 -174.4269487 -0.196073E-04 0.208E-02 0.69 1.0 T 6 -174.4269565 -0.786921E-05 0.868E-03 0.68 1.0 T 7 -174.4269566 -0.774323E-07 0.775E-03 0.68 1.1 T 8 -174.4269577 -0.108846E-05 0.281E-03 0.68 3.0 T 9 -174.4269578 -0.731922E-07 0.244E-03 0.68 3.4 T 10 -174.4269579 -0.665561E-07 0.778E-04 0.68 10.8 T 11 -174.4269579 -0.664991E-08 0.474E-04 0.68 17.6 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.107 sec * total energy : -172.2387967 Eh change -0.1251086E-02 Eh gradient norm : 0.0173999 Eh/α predicted -0.1085363E-02 ( -13.25%) displ. norm : 0.6884618 α lambda -0.2089164E-02 maximum displ.: 0.2026082 α in ANC's #5, #37, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -174.4371004 -0.174437E+03 0.184E-01 0.67 0.0 T 2 -174.4360327 0.106768E-02 0.395E-01 0.65 1.0 T 3 -174.4374953 -0.146265E-02 0.512E-02 0.66 1.0 T 4 -174.4375010 -0.563202E-05 0.527E-02 0.66 1.0 T 5 -174.4375067 -0.570273E-05 0.318E-02 0.66 1.0 T 6 -174.4375248 -0.181145E-04 0.149E-02 0.66 1.0 T 7 -174.4375257 -0.943416E-06 0.620E-03 0.66 1.3 T 8 -174.4375262 -0.476368E-06 0.288E-03 0.66 2.9 T 9 -174.4375264 -0.168215E-06 0.185E-03 0.66 4.5 T 10 -174.4375264 -0.217678E-07 0.799E-04 0.66 10.5 T 11 -174.4375264 -0.459630E-08 0.340E-04 0.66 24.6 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.107 sec * total energy : -172.2401559 Eh change -0.1359211E-02 Eh gradient norm : 0.0268759 Eh/α predicted -0.1539698E-02 ( 13.28%) displ. norm : 0.6686930 α lambda -0.2259197E-02 maximum displ.: 0.2089466 α in ANC's #5, #37, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -174.4378461 -0.174438E+03 0.278E-01 0.70 0.0 T 2 -174.4356451 0.220102E-02 0.649E-01 0.69 1.0 T 3 -174.4385399 -0.289482E-02 0.481E-02 0.69 1.0 T 4 -174.4385486 -0.866291E-05 0.460E-02 0.69 1.0 T 5 -174.4385619 -0.132711E-04 0.345E-02 0.69 1.0 T 6 -174.4385727 -0.108266E-04 0.137E-02 0.69 1.0 T 7 -174.4385739 -0.124854E-05 0.855E-03 0.69 1.0 T 8 -174.4385745 -0.601321E-06 0.383E-03 0.69 2.2 T 9 -174.4385747 -0.166425E-06 0.256E-03 0.69 3.3 T 10 -174.4385748 -0.926708E-07 0.899E-04 0.69 9.3 T 11 -174.4385748 -0.733135E-08 0.702E-04 0.69 11.9 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.107 sec * total energy : -172.2420775 Eh change -0.1921606E-02 Eh gradient norm : 0.0233867 Eh/α predicted -0.1634705E-02 ( -14.93%) displ. norm : 0.5754391 α lambda -0.3830841E-02 maximum displ.: 0.2186998 α in ANC's #37, #57, #26, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -174.4539284 -0.174454E+03 0.338E-01 0.73 0.0 T 2 -174.4505861 0.334234E-02 0.757E-01 0.72 1.0 T 3 -174.4550732 -0.448715E-02 0.807E-02 0.71 1.0 T 4 -174.4551268 -0.535463E-04 0.794E-02 0.71 1.0 T 5 -174.4551410 -0.142670E-04 0.361E-02 0.72 1.0 T 6 -174.4551621 -0.210755E-04 0.134E-02 0.71 1.0 T 7 -174.4551634 -0.129087E-05 0.123E-02 0.71 1.0 T 8 -174.4551676 -0.423274E-05 0.350E-03 0.71 2.4 T 9 -174.4551679 -0.210880E-06 0.262E-03 0.71 3.2 T 10 -174.4551679 -0.818310E-07 0.131E-03 0.71 6.4 T 11 -174.4551680 -0.282402E-07 0.674E-04 0.71 12.4 T 12 -174.4551680 0.282964E-08 0.609E-04 0.71 13.7 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.107 sec * total energy : -172.2433832 Eh change -0.1305719E-02 Eh gradient norm : 0.0333109 Eh/α predicted -0.2549678E-02 ( 95.27%) displ. norm : 0.5771276 α lambda -0.3596918E-02 maximum displ.: 0.1930831 α in ANC's #37, #5, #42, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -174.4377350 -0.174438E+03 0.197E-01 0.81 0.0 T 2 -174.4329217 0.481330E-02 0.529E-01 0.77 1.0 T 3 -174.4386636 -0.574185E-02 0.811E-02 0.78 1.0 T 4 -174.4387360 -0.723951E-04 0.374E-02 0.79 1.0 T 5 -174.4387243 0.116548E-04 0.255E-02 0.79 1.0 T 6 -174.4387303 -0.599079E-05 0.151E-02 0.79 1.0 T 7 -174.4387426 -0.122689E-04 0.373E-03 0.79 2.2 T 8 -174.4387429 -0.338654E-06 0.480E-03 0.79 1.7 T 9 -174.4387438 -0.852115E-06 0.200E-03 0.79 4.2 T 10 -174.4387439 -0.156854E-06 0.442E-04 0.79 18.9 T 11 -174.4387439 -0.222988E-08 0.279E-04 0.79 30.0 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.107 sec * total energy : -172.2455671 Eh change -0.2183863E-02 Eh gradient norm : 0.0182747 Eh/α predicted -0.2397486E-02 ( 9.78%) displ. norm : 0.3816360 α lambda -0.1833145E-02 maximum displ.: 0.1380826 α in ANC's #42, #37, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -174.4397075 -0.174440E+03 0.127E-01 0.81 0.0 T 2 -174.4387982 0.909381E-03 0.327E-01 0.80 1.0 T 3 -174.4398896 -0.109143E-02 0.319E-02 0.80 1.0 T 4 -174.4398932 -0.359766E-05 0.247E-02 0.81 1.0 T 5 -174.4398944 -0.125103E-05 0.792E-03 0.81 1.1 T 6 -174.4398959 -0.145475E-05 0.468E-03 0.81 1.8 T 7 -174.4398961 -0.195859E-06 0.239E-03 0.81 3.5 T 8 -174.4398961 -0.277813E-07 0.112E-03 0.81 7.4 T 9 -174.4398961 -0.906368E-08 0.824E-04 0.81 10.2 T 10 -174.4398961 -0.510175E-08 0.311E-04 0.81 26.9 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.107 sec * total energy : -172.2469072 Eh change -0.1340077E-02 Eh gradient norm : 0.0165605 Eh/α predicted -0.1050071E-02 ( -21.64%) displ. norm : 0.6054273 α lambda -0.2236702E-02 maximum displ.: 0.1794256 α in ANC's #37, #2, #32, ... * RMSD in coord.: 0.6239458 α energy gain -0.4174678E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0058905750016360E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010083 0.010098 0.010183 0.010240 0.010257 0.010358 0.010481 0.010576 0.010604 0.010734 0.010810 Highest eigenvalues 1.491340 1.492458 1.519274 1.525649 1.528444 2.030137 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -174.4430462 -0.174443E+03 0.141E-01 0.83 0.0 T 2 -174.4426084 0.437732E-03 0.283E-01 0.83 1.0 T 3 -174.4432516 -0.643181E-03 0.352E-02 0.83 1.0 T 4 -174.4432481 0.348017E-05 0.365E-02 0.83 1.0 T 5 -174.4432601 -0.120056E-04 0.138E-02 0.83 1.0 T 6 -174.4432634 -0.329485E-05 0.109E-02 0.83 1.0 T 7 -174.4432641 -0.651271E-06 0.324E-03 0.83 2.6 T 8 -174.4432642 -0.784569E-07 0.164E-03 0.83 5.1 T 9 -174.4432642 -0.519761E-07 0.136E-03 0.83 6.1 T 10 -174.4432643 -0.511363E-07 0.392E-04 0.83 21.3 T 11 -174.4432643 -0.408130E-08 0.231E-04 0.83 36.3 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.107 sec * total energy : -172.2484626 Eh change -0.1555376E-02 Eh gradient norm : 0.0188833 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2545867 α lambda -0.1502281E-02 maximum displ.: 0.1273886 α in ANC's #39, #30, #11, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -174.4462605 -0.174446E+03 0.493E-02 0.82 0.0 T 2 -174.4461019 0.158584E-03 0.917E-02 0.82 1.0 T 3 -174.4463060 -0.204068E-03 0.305E-02 0.82 1.0 T 4 -174.4462994 0.655535E-05 0.229E-02 0.82 1.0 T 5 -174.4463067 -0.729357E-05 0.114E-02 0.82 1.0 T 6 -174.4463120 -0.532059E-05 0.340E-03 0.82 2.5 T 7 -174.4463121 -0.557962E-07 0.193E-03 0.82 4.3 T 8 -174.4463121 -0.566877E-07 0.124E-03 0.82 6.7 T 9 -174.4463121 -0.203480E-07 0.836E-04 0.82 10.0 T 10 -174.4463122 -0.100565E-07 0.233E-04 0.82 35.9 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.107 sec * total energy : -172.2496341 Eh change -0.1171531E-02 Eh gradient norm : 0.0088298 Eh/α predicted -0.7998342E-03 ( -31.73%) displ. norm : 0.4717868 α lambda -0.1638716E-02 maximum displ.: 0.1973201 α in ANC's #39, #11, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -174.4459471 -0.174446E+03 0.990E-02 0.85 0.0 T 2 -174.4452928 0.654333E-03 0.229E-01 0.85 1.0 T 3 -174.4460962 -0.803376E-03 0.418E-02 0.85 1.0 T 4 -174.4460885 0.769020E-05 0.365E-02 0.86 1.0 T 5 -174.4460982 -0.972103E-05 0.186E-02 0.85 1.0 T 6 -174.4461061 -0.787209E-05 0.747E-03 0.85 1.1 T 7 -174.4461073 -0.120330E-05 0.245E-03 0.85 3.4 T 8 -174.4461073 -0.517309E-07 0.186E-03 0.85 4.5 T 9 -174.4461074 -0.552000E-07 0.126E-03 0.85 6.6 T 10 -174.4461074 -0.176777E-07 0.354E-04 0.85 23.6 T 11 -174.4461074 -0.160691E-08 0.298E-04 0.85 28.1 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.107 sec * total energy : -172.2508206 Eh change -0.1186510E-02 Eh gradient norm : 0.0131749 Eh/α predicted -0.1001734E-02 ( -15.57%) displ. norm : 0.4750511 α lambda -0.1167358E-02 maximum displ.: 0.1834748 α in ANC's #11, #5, #12, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -174.4457330 -0.174446E+03 0.803E-02 0.89 0.0 T 2 -174.4453204 0.412551E-03 0.184E-01 0.89 1.0 T 3 -174.4458237 -0.503227E-03 0.337E-02 0.89 1.0 T 4 -174.4458194 0.425587E-05 0.313E-02 0.89 1.0 T 5 -174.4458270 -0.764072E-05 0.120E-02 0.89 1.0 T 6 -174.4458291 -0.202112E-05 0.661E-03 0.89 1.3 T 7 -174.4458302 -0.109989E-05 0.150E-03 0.89 5.6 T 8 -174.4458302 -0.370580E-07 0.115E-03 0.89 7.2 T 9 -174.4458302 -0.588187E-09 0.843E-04 0.89 9.9 T 10 -174.4458302 -0.111649E-07 0.332E-04 0.89 25.2 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.107 sec * total energy : -172.2517520 Eh change -0.9313519E-03 Eh gradient norm : 0.0151346 Eh/α predicted -0.7154443E-03 ( -23.18%) displ. norm : 0.5754764 α lambda -0.1513229E-02 maximum displ.: 0.2329527 α in ANC's #11, #5, #12, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -174.4500185 -0.174450E+03 0.819E-02 0.95 0.0 T 2 -174.4496215 0.397053E-03 0.186E-01 0.94 1.0 T 3 -174.4501096 -0.488169E-03 0.346E-02 0.95 1.0 T 4 -174.4501089 0.720457E-06 0.300E-02 0.95 1.0 T 5 -174.4501145 -0.563620E-05 0.835E-03 0.95 1.0 T 6 -174.4501154 -0.856819E-06 0.717E-03 0.95 1.2 T 7 -174.4501165 -0.113457E-05 0.124E-03 0.95 6.8 T 8 -174.4501165 0.116563E-07 0.114E-03 0.95 7.4 T 9 -174.4501165 -0.122308E-07 0.872E-04 0.95 9.6 T 10 -174.4501166 -0.252438E-07 0.258E-04 0.95 32.5 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.107 sec * total energy : -172.2528134 Eh change -0.1061473E-02 Eh gradient norm : 0.0093272 Eh/α predicted -0.1007188E-02 ( -5.11%) displ. norm : 0.6600149 α lambda -0.1180166E-02 maximum displ.: 0.2547542 α in ANC's #11, #5, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -174.4465174 -0.174447E+03 0.940E-02 1.00 0.0 T 2 -174.4452206 0.129675E-02 0.256E-01 0.98 1.0 T 3 -174.4467389 -0.151825E-02 0.371E-02 0.99 1.0 T 4 -174.4467138 0.251107E-04 0.358E-02 1.00 1.0 T 5 -174.4467798 -0.660565E-04 0.141E-02 0.99 1.0 T 6 -174.4467813 -0.142728E-05 0.504E-03 0.99 1.7 T 7 -174.4467818 -0.559470E-06 0.166E-03 0.99 5.0 T 8 -174.4467818 -0.213269E-07 0.135E-03 0.99 6.2 T 9 -174.4467818 0.165349E-08 0.915E-04 0.99 9.1 T 10 -174.4467819 -0.269307E-07 0.216E-04 0.99 38.7 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.107 sec * total energy : -172.2535437 Eh change -0.7302933E-03 Eh gradient norm : 0.0130002 Eh/α predicted -0.8471410E-03 ( 16.00%) displ. norm : 0.4221563 α lambda -0.8362099E-03 maximum displ.: 0.1791128 α in ANC's #5, #11, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -174.4520912 -0.174452E+03 0.414E-02 1.02 0.0 T 2 -174.4518264 0.264773E-03 0.934E-02 1.00 1.0 T 3 -174.4521465 -0.320144E-03 0.215E-02 1.01 1.0 T 4 -174.4521243 0.222720E-04 0.223E-02 1.01 1.0 T 5 -174.4521594 -0.351036E-04 0.814E-03 1.01 1.0 T 6 -174.4521610 -0.162300E-05 0.421E-03 1.01 2.0 T 7 -174.4521611 -0.108057E-06 0.102E-03 1.01 8.2 T 8 -174.4521611 -0.176244E-07 0.754E-04 1.01 11.1 T 9 -174.4521611 0.633304E-08 0.630E-04 1.01 13.3 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2540646 Eh change -0.5209244E-03 Eh gradient norm : 0.0115260 Eh/α predicted -0.4926259E-03 ( -5.43%) displ. norm : 0.4804971 α lambda -0.6739122E-03 maximum displ.: 0.2061664 α in ANC's #5, #11, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -174.4551329 -0.174455E+03 0.524E-02 1.04 0.0 T 2 -174.4548378 0.295100E-03 0.117E-01 1.03 1.0 T 3 -174.4551984 -0.360589E-03 0.252E-02 1.04 1.0 T 4 -174.4551729 0.254642E-04 0.260E-02 1.04 1.0 T 5 -174.4552044 -0.314542E-04 0.615E-03 1.04 1.4 T 6 -174.4552051 -0.783274E-06 0.380E-03 1.04 2.2 T 7 -174.4552052 -0.439053E-07 0.133E-03 1.04 6.3 T 8 -174.4552052 -0.559606E-07 0.675E-04 1.04 12.4 T 9 -174.4552052 -0.217153E-08 0.524E-04 1.04 16.0 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2544116 Eh change -0.3469556E-03 Eh gradient norm : 0.0093541 Eh/α predicted -0.4147562E-03 ( 19.54%) displ. norm : 0.4574680 α lambda -0.4733532E-03 maximum displ.: 0.2037349 α in ANC's #5, #11, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -174.4535669 -0.174454E+03 0.495E-02 1.07 0.0 T 2 -174.4534295 0.137338E-03 0.105E-01 1.06 1.0 T 3 -174.4535964 -0.166923E-03 0.216E-02 1.06 1.0 T 4 -174.4535815 0.149439E-04 0.240E-02 1.07 1.0 T 5 -174.4535983 -0.167950E-04 0.365E-03 1.06 2.3 T 6 -174.4535985 -0.186104E-06 0.214E-03 1.06 3.9 T 7 -174.4535985 -0.262275E-07 0.117E-03 1.06 7.2 T 8 -174.4535985 -0.267802E-07 0.489E-04 1.06 17.1 T 9 -174.4535985 -0.335669E-08 0.322E-04 1.06 25.9 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.107 sec * total energy : -172.2547226 Eh change -0.3110209E-03 Eh gradient norm : 0.0062187 Eh/α predicted -0.2862105E-03 ( -7.98%) displ. norm : 0.3361568 α lambda -0.3314558E-03 maximum displ.: 0.1648706 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -174.4562658 -0.174456E+03 0.239E-02 1.07 0.0 T 2 -174.4562638 0.204477E-05 0.314E-02 1.07 1.0 T 3 -174.4562689 -0.514106E-05 0.126E-02 1.07 1.0 T 4 -174.4562678 0.109216E-05 0.963E-03 1.07 1.0 T 5 -174.4562693 -0.151107E-05 0.305E-03 1.07 2.7 T 6 -174.4562695 -0.233670E-06 0.128E-03 1.07 6.5 T 7 -174.4562696 -0.118237E-07 0.981E-04 1.07 8.5 T 8 -174.4562696 -0.411080E-08 0.496E-04 1.07 16.9 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.107 sec * total energy : -172.2549746 Eh change -0.2520236E-03 Eh gradient norm : 0.0065964 Eh/α predicted -0.1844651E-03 ( -26.81%) displ. norm : 0.4517012 α lambda -0.3483052E-03 maximum displ.: 0.2208084 α in ANC's #5, #4, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -174.4573351 -0.174457E+03 0.343E-02 1.08 0.0 T 2 -174.4573206 0.145005E-04 0.609E-02 1.08 1.0 T 3 -174.4573431 -0.225029E-04 0.140E-02 1.08 1.0 T 4 -174.4573397 0.337708E-05 0.149E-02 1.08 1.0 T 5 -174.4573437 -0.397886E-05 0.698E-03 1.08 1.2 T 6 -174.4573443 -0.631334E-06 0.108E-03 1.08 7.8 T 7 -174.4573443 0.848161E-09 0.136E-03 1.08 6.2 T 8 -174.4573444 -0.134500E-07 0.417E-04 1.08 20.0 T 9 -174.4573444 -0.183587E-08 0.186E-04 1.08 45.0 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2552594 Eh change -0.2848010E-03 Eh gradient norm : 0.0052434 Eh/α predicted -0.2096902E-03 ( -26.37%) displ. norm : 0.5408469 α lambda -0.3787934E-03 maximum displ.: 0.2614927 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -174.4575997 -0.174458E+03 0.469E-02 1.09 0.0 T 2 -174.4575745 0.252320E-04 0.847E-02 1.10 1.0 T 3 -174.4576153 -0.408418E-04 0.176E-02 1.09 1.0 T 4 -174.4576105 0.475752E-05 0.151E-02 1.09 1.0 T 5 -174.4576156 -0.505541E-05 0.103E-02 1.09 1.0 T 6 -174.4576174 -0.182544E-05 0.218E-03 1.09 3.8 T 7 -174.4576174 -0.405885E-08 0.200E-03 1.09 4.2 T 8 -174.4576175 -0.349265E-07 0.554E-04 1.09 15.1 T 9 -174.4576175 -0.468154E-08 0.478E-04 1.09 17.5 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.107 sec * total energy : -172.2555665 Eh change -0.3070389E-03 Eh gradient norm : 0.0052815 Eh/α predicted -0.2448016E-03 ( -20.27%) displ. norm : 0.5992692 α lambda -0.3619423E-03 maximum displ.: 0.2878639 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -174.4550489 -0.174455E+03 0.550E-02 1.10 0.0 T 2 -174.4549951 0.537240E-04 0.111E-01 1.11 1.0 T 3 -174.4550696 -0.744775E-04 0.181E-02 1.11 1.0 T 4 -174.4550627 0.687489E-05 0.218E-02 1.11 1.0 T 5 -174.4550705 -0.776835E-05 0.966E-03 1.10 1.0 T 6 -174.4550718 -0.130016E-05 0.200E-03 1.11 4.2 T 7 -174.4550718 -0.255583E-07 0.188E-03 1.11 4.5 T 8 -174.4550719 -0.310878E-07 0.464E-04 1.11 18.0 T 9 -174.4550719 -0.168998E-08 0.422E-04 1.11 19.8 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.107 sec * total energy : -172.2558472 Eh change -0.2806978E-03 Eh gradient norm : 0.0041250 Eh/α predicted -0.2459658E-03 ( -12.37%) displ. norm : 0.5494569 α lambda -0.3362350E-03 maximum displ.: 0.2526225 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -174.4551082 -0.174455E+03 0.520E-02 1.11 0.0 T 2 -174.4550692 0.389673E-04 0.956E-02 1.12 1.0 T 3 -174.4551290 -0.598135E-04 0.189E-02 1.11 1.0 T 4 -174.4551255 0.353304E-05 0.169E-02 1.11 1.0 T 5 -174.4551289 -0.338233E-05 0.831E-03 1.11 1.0 T 6 -174.4551311 -0.221430E-05 0.285E-03 1.11 2.9 T 7 -174.4551311 -0.262409E-07 0.212E-03 1.11 4.0 T 8 -174.4551311 -0.412847E-07 0.717E-04 1.11 11.7 T 9 -174.4551312 -0.129500E-07 0.547E-04 1.11 15.3 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2560957 Eh change -0.2484691E-03 Eh gradient norm : 0.0058422 Eh/α predicted -0.2188736E-03 ( -11.91%) displ. norm : 0.5569226 α lambda -0.2875062E-03 maximum displ.: 0.2643719 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -174.4533828 -0.174453E+03 0.483E-02 1.12 0.0 T 2 -174.4533523 0.305560E-04 0.888E-02 1.13 1.0 T 3 -174.4533997 -0.474327E-04 0.176E-02 1.13 1.0 T 4 -174.4533966 0.307096E-05 0.162E-02 1.13 1.0 T 5 -174.4533994 -0.278158E-05 0.911E-03 1.13 1.0 T 6 -174.4534013 -0.191290E-05 0.239E-03 1.13 3.5 T 7 -174.4534013 -0.151782E-07 0.186E-03 1.13 4.5 T 8 -174.4534014 -0.379167E-07 0.641E-04 1.13 13.0 T 9 -174.4534014 -0.815595E-08 0.468E-04 1.13 17.9 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.107 sec * total energy : -172.2563287 Eh change -0.2330913E-03 Eh gradient norm : 0.0042991 Eh/α predicted -0.1883416E-03 ( -19.20%) displ. norm : 0.5258675 α lambda -0.3031801E-03 maximum displ.: 0.2403412 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -174.4551118 -0.174455E+03 0.430E-02 1.14 0.0 T 2 -174.4550792 0.325563E-04 0.716E-02 1.14 1.0 T 3 -174.4551315 -0.522322E-04 0.188E-02 1.14 1.0 T 4 -174.4551308 0.681843E-06 0.190E-02 1.14 1.0 T 5 -174.4551318 -0.976282E-06 0.829E-03 1.14 1.0 T 6 -174.4551332 -0.140302E-05 0.213E-03 1.14 3.9 T 7 -174.4551332 -0.374633E-07 0.112E-03 1.14 7.4 T 8 -174.4551332 -0.232623E-07 0.536E-04 1.14 15.6 T 9 -174.4551332 -0.322257E-08 0.536E-04 1.14 15.6 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.107 sec * total energy : -172.2565631 Eh change -0.2343372E-03 Eh gradient norm : 0.0040395 Eh/α predicted -0.1935165E-03 ( -17.42%) displ. norm : 0.5341558 α lambda -0.2391714E-03 maximum displ.: 0.2471315 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -174.4556589 -0.174456E+03 0.397E-02 1.15 0.0 T 2 -174.4555940 0.649111E-04 0.614E-02 1.16 1.0 T 3 -174.4556844 -0.904134E-04 0.242E-02 1.15 1.0 T 4 -174.4556860 -0.167229E-05 0.191E-02 1.15 1.0 T 5 -174.4556858 0.239666E-06 0.909E-03 1.15 1.0 T 6 -174.4556875 -0.170517E-05 0.283E-03 1.15 2.9 T 7 -174.4556876 -0.135815E-06 0.127E-03 1.15 6.6 T 8 -174.4556877 -0.108074E-06 0.952E-04 1.15 8.8 T 9 -174.4556878 -0.172447E-07 0.449E-04 1.15 18.6 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.107 sec * total energy : -172.2567542 Eh change -0.1911038E-03 Eh gradient norm : 0.0033706 Eh/α predicted -0.1537087E-03 ( -19.57%) displ. norm : 0.5342460 α lambda -0.2120637E-03 maximum displ.: 0.2445748 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -174.4565643 -0.174457E+03 0.373E-02 1.16 0.0 T 2 -174.4564915 0.728508E-04 0.505E-02 1.17 1.0 T 3 -174.4565899 -0.984134E-04 0.285E-02 1.16 1.0 T 4 -174.4565954 -0.555397E-05 0.172E-02 1.16 1.0 T 5 -174.4565949 0.519999E-06 0.100E-02 1.16 1.0 T 6 -174.4565970 -0.212990E-05 0.273E-03 1.16 3.1 T 7 -174.4565972 -0.195516E-06 0.106E-03 1.16 7.9 T 8 -174.4565973 -0.440468E-07 0.850E-04 1.16 9.8 T 9 -174.4565973 -0.122554E-07 0.516E-04 1.16 16.2 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2569272 Eh change -0.1730170E-03 Eh gradient norm : 0.0030328 Eh/α predicted -0.1362972E-03 ( -21.22%) displ. norm : 0.5571387 α lambda -0.2031068E-03 maximum displ.: 0.2556092 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -174.4570945 -0.174457E+03 0.356E-02 1.17 0.0 T 2 -174.4570217 0.728079E-04 0.478E-02 1.18 1.0 T 3 -174.4571195 -0.977353E-04 0.298E-02 1.17 1.0 T 4 -174.4571216 -0.212399E-05 0.162E-02 1.17 1.0 T 5 -174.4571243 -0.272918E-05 0.971E-03 1.17 1.0 T 6 -174.4571261 -0.177290E-05 0.247E-03 1.17 3.4 T 7 -174.4571262 -0.117444E-06 0.145E-03 1.17 5.8 T 8 -174.4571263 -0.932855E-07 0.768E-04 1.17 10.9 T 9 -174.4571263 -0.698955E-08 0.537E-04 1.17 15.6 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.107 sec * total energy : -172.2570936 Eh change -0.1663963E-03 Eh gradient norm : 0.0032307 Eh/α predicted -0.1330772E-03 ( -20.02%) displ. norm : 0.5592961 α lambda -0.1948568E-03 maximum displ.: 0.2514323 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -174.4579239 -0.174458E+03 0.334E-02 1.18 0.0 T 2 -174.4578968 0.270982E-04 0.359E-02 1.19 1.0 T 3 -174.4579318 -0.350558E-04 0.267E-02 1.18 1.0 T 4 -174.4579402 -0.835562E-05 0.176E-02 1.18 1.0 T 5 -174.4579404 -0.204025E-06 0.919E-03 1.18 1.0 T 6 -174.4579419 -0.153093E-05 0.180E-03 1.18 4.6 T 7 -174.4579419 0.173794E-07 0.186E-03 1.18 4.5 T 8 -174.4579420 -0.123547E-06 0.643E-04 1.18 13.0 T 9 -174.4579420 0.626525E-08 0.624E-04 1.18 13.4 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.107 sec * total energy : -172.2572499 Eh change -0.1562682E-03 Eh gradient norm : 0.0034925 Eh/α predicted -0.1279092E-03 ( -18.15%) displ. norm : 0.5521429 α lambda -0.1688178E-03 maximum displ.: 0.2473741 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -174.4576054 -0.174458E+03 0.306E-02 1.19 0.0 T 2 -174.4576011 0.434228E-05 0.326E-02 1.19 1.0 T 3 -174.4576106 -0.949259E-05 0.219E-02 1.19 1.0 T 4 -174.4576118 -0.119475E-05 0.140E-02 1.19 1.0 T 5 -174.4576132 -0.139764E-05 0.586E-03 1.19 1.4 T 6 -174.4576137 -0.505552E-06 0.103E-03 1.19 8.1 T 7 -174.4576136 0.475459E-07 0.134E-03 1.19 6.3 T 8 -174.4576137 -0.674133E-07 0.446E-04 1.19 18.8 T 9 -174.4576137 0.243850E-08 0.478E-04 1.19 17.5 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.107 sec * total energy : -172.2573877 Eh change -0.1377912E-03 Eh gradient norm : 0.0033815 Eh/α predicted -0.1101441E-03 ( -20.06%) displ. norm : 0.5723607 α lambda -0.1709005E-03 maximum displ.: 0.2596483 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -174.4581822 -0.174458E+03 0.319E-02 1.20 0.0 T 2 -174.4581737 0.849351E-05 0.428E-02 1.20 1.0 T 3 -174.4581872 -0.135220E-04 0.190E-02 1.20 1.0 T 4 -174.4581854 0.184430E-05 0.125E-02 1.20 1.0 T 5 -174.4581887 -0.329194E-05 0.570E-03 1.20 1.5 T 6 -174.4581890 -0.361416E-06 0.107E-03 1.20 7.8 T 7 -174.4581890 0.275115E-07 0.154E-03 1.20 5.4 T 8 -174.4581890 -0.418716E-07 0.495E-04 1.20 16.9 T 9 -174.4581890 -0.462904E-09 0.286E-04 1.20 29.2 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.107 sec * total energy : -172.2575295 Eh change -0.1418237E-03 Eh gradient norm : 0.0034909 Eh/α predicted -0.1134438E-03 ( -20.01%) displ. norm : 0.5974463 α lambda -0.1593464E-03 maximum displ.: 0.2760524 α in ANC's #4, #5, #3, ... * RMSD in coord.: 0.8183928 α energy gain -0.1062229E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0061389857985617E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010067 0.010089 0.010120 0.010149 0.010236 0.010304 0.010390 0.010514 0.010525 0.010637 0.010741 Highest eigenvalues 1.479487 1.492993 1.498180 1.517954 1.529408 2.020311 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -174.4562596 -0.174456E+03 0.341E-02 1.21 0.0 T 2 -174.4562459 0.136916E-04 0.477E-02 1.21 1.0 T 3 -174.4562669 -0.210506E-04 0.198E-02 1.21 1.0 T 4 -174.4562637 0.320976E-05 0.147E-02 1.21 1.0 T 5 -174.4562685 -0.473212E-05 0.573E-03 1.21 1.5 T 6 -174.4562689 -0.446625E-06 0.130E-03 1.21 6.4 T 7 -174.4562688 0.530744E-07 0.175E-03 1.21 4.8 T 8 -174.4562689 -0.796555E-07 0.589E-04 1.21 14.2 T 9 -174.4562689 -0.407908E-09 0.345E-04 1.21 24.2 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2576506 Eh change -0.1211308E-03 Eh gradient norm : 0.0035180 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0671216 α lambda -0.8372446E-04 maximum displ.: 0.0263136 α in ANC's #39, #38, #18, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -174.4585419 -0.174459E+03 0.117E-02 1.21 0.0 T 2 -174.4585380 0.395123E-05 0.196E-02 1.21 1.0 T 3 -174.4585433 -0.536972E-05 0.594E-03 1.21 1.4 T 4 -174.4585429 0.438568E-06 0.815E-03 1.21 1.0 T 5 -174.4585434 -0.528349E-06 0.124E-03 1.21 6.8 T 6 -174.4585435 -0.736096E-07 0.553E-04 1.21 15.1 T 7 -174.4585435 -0.116864E-07 0.443E-04 1.21 18.9 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.107 sec * total energy : -172.2577190 Eh change -0.6835739E-04 Eh gradient norm : 0.0015962 Eh/α predicted -0.4211855E-04 ( -38.38%) displ. norm : 0.2843129 α lambda -0.1500587E-03 maximum displ.: 0.0930745 α in ANC's #39, #38, #18, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -174.4617292 -0.174462E+03 0.409E-02 1.22 0.0 T 2 -174.4616539 0.752816E-04 0.727E-02 1.23 1.0 T 3 -174.4617513 -0.973690E-04 0.212E-02 1.22 1.0 T 4 -174.4617429 0.837873E-05 0.252E-02 1.22 1.0 T 5 -174.4617523 -0.939699E-05 0.319E-03 1.22 2.6 T 6 -174.4617525 -0.191014E-06 0.248E-03 1.22 3.4 T 7 -174.4617528 -0.357540E-06 0.138E-03 1.22 6.1 T 8 -174.4617529 -0.420975E-07 0.577E-04 1.22 14.5 T 9 -174.4617529 0.486094E-08 0.456E-04 1.22 18.4 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.107 sec * total energy : -172.2578056 Eh change -0.8659030E-04 Eh gradient norm : 0.0060800 Eh/α predicted -0.7772907E-04 ( -10.23%) displ. norm : 0.0500870 α lambda -0.6102217E-04 maximum displ.: 0.0171453 α in ANC's #9, #39, #4, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -174.4609833 -0.174461E+03 0.808E-03 1.22 0.0 T 2 -174.4609832 0.460366E-07 0.856E-03 1.22 1.0 T 3 -174.4609838 -0.522163E-06 0.497E-03 1.22 1.7 T 4 -174.4609838 -0.838440E-08 0.243E-03 1.22 3.4 T 5 -174.4609839 -0.102514E-06 0.198E-03 1.22 4.2 T 6 -174.4609839 -0.243349E-07 0.332E-04 1.22 25.2 T 7 -174.4609839 0.113153E-08 0.334E-04 1.22 25.0 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.107 sec * total energy : -172.2578531 Eh change -0.4752289E-04 Eh gradient norm : 0.0033520 Eh/α predicted -0.3061198E-04 ( -35.58%) displ. norm : 0.1566130 α lambda -0.9982378E-04 maximum displ.: 0.0547534 α in ANC's #9, #2, #4, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -174.4591355 -0.174459E+03 0.143E-02 1.22 0.0 T 2 -174.4591355 -0.758749E-08 0.129E-02 1.22 1.0 T 3 -174.4591371 -0.165549E-05 0.984E-03 1.22 1.0 T 4 -174.4591376 -0.426802E-06 0.703E-03 1.22 1.2 T 5 -174.4591378 -0.210138E-06 0.431E-03 1.22 1.9 T 6 -174.4591380 -0.204605E-06 0.436E-04 1.22 19.2 T 7 -174.4591380 0.501126E-08 0.510E-04 1.22 16.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.107 sec * total energy : -172.2579225 Eh change -0.6937011E-04 Eh gradient norm : 0.0028291 Eh/α predicted -0.5113641E-04 ( -26.28%) displ. norm : 0.2295298 α lambda -0.7857566E-04 maximum displ.: 0.0809269 α in ANC's #9, #2, #4, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -174.4573159 -0.174457E+03 0.200E-02 1.23 0.0 T 2 -174.4573117 0.426151E-05 0.175E-02 1.23 1.0 T 3 -174.4573145 -0.284102E-05 0.161E-02 1.23 1.0 T 4 -174.4573191 -0.463663E-05 0.123E-02 1.23 1.0 T 5 -174.4573196 -0.434218E-06 0.369E-03 1.23 2.3 T 6 -174.4573199 -0.359457E-06 0.660E-04 1.23 12.7 T 7 -174.4573199 0.126998E-07 0.109E-03 1.23 7.7 T 8 -174.4573200 -0.314190E-07 0.247E-04 1.23 33.9 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.107 sec * total energy : -172.2579860 Eh change -0.6357316E-04 Eh gradient norm : 0.0043168 Eh/α predicted -0.4136332E-04 ( -34.94%) displ. norm : 0.4158638 α lambda -0.1309931E-03 maximum displ.: 0.1486892 α in ANC's #9, #2, #17, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -174.4553076 -0.174455E+03 0.351E-02 1.23 0.0 T 2 -174.4552972 0.103727E-04 0.316E-02 1.24 1.0 T 3 -174.4553077 -0.104819E-04 0.230E-02 1.23 1.0 T 4 -174.4553136 -0.584032E-05 0.251E-02 1.23 1.0 T 5 -174.4553174 -0.384560E-05 0.621E-03 1.24 1.3 T 6 -174.4553181 -0.726351E-06 0.111E-03 1.24 7.5 T 7 -174.4553180 0.782154E-07 0.189E-03 1.24 4.4 T 8 -174.4553182 -0.127088E-06 0.431E-04 1.24 19.4 T 9 -174.4553182 0.107786E-08 0.447E-04 1.24 18.7 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2580882 Eh change -0.1021959E-03 Eh gradient norm : 0.0051962 Eh/α predicted -0.7684331E-04 ( -24.81%) displ. norm : 0.4324530 α lambda -0.1380492E-03 maximum displ.: 0.1600673 α in ANC's #9, #2, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -174.4548976 -0.174455E+03 0.358E-02 1.24 0.0 T 2 -174.4548890 0.865887E-05 0.371E-02 1.25 1.0 T 3 -174.4549029 -0.139091E-04 0.197E-02 1.24 1.0 T 4 -174.4549020 0.914269E-06 0.228E-02 1.24 1.0 T 5 -174.4549061 -0.419466E-05 0.549E-03 1.24 1.5 T 6 -174.4549066 -0.469421E-06 0.110E-03 1.24 7.6 T 7 -174.4549065 0.969419E-07 0.179E-03 1.24 4.7 T 8 -174.4549067 -0.137675E-06 0.494E-04 1.24 16.9 T 9 -174.4549067 0.101002E-08 0.454E-04 1.24 18.4 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.107 sec * total energy : -172.2582037 Eh change -0.1154777E-03 Eh gradient norm : 0.0050638 Eh/α predicted -0.8193603E-04 ( -29.05%) displ. norm : 0.4988415 α lambda -0.2148335E-03 maximum displ.: 0.1914521 α in ANC's #9, #2, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -174.4574417 -0.174457E+03 0.392E-02 1.25 0.0 T 2 -174.4574354 0.635539E-05 0.451E-02 1.25 1.0 T 3 -174.4574483 -0.128940E-04 0.208E-02 1.25 1.0 T 4 -174.4574470 0.130254E-05 0.174E-02 1.25 1.0 T 5 -174.4574497 -0.269165E-05 0.486E-03 1.25 1.7 T 6 -174.4574501 -0.419819E-06 0.115E-03 1.25 7.3 T 7 -174.4574501 0.315433E-08 0.124E-03 1.25 6.7 T 8 -174.4574501 -0.222323E-07 0.518E-04 1.25 16.2 T 9 -174.4574501 -0.432988E-08 0.239E-04 1.25 35.1 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2583823 Eh change -0.1785693E-03 Eh gradient norm : 0.0045030 Eh/α predicted -0.1341468E-03 ( -24.88%) displ. norm : 0.5686604 α lambda -0.2612573E-03 maximum displ.: 0.2192957 α in ANC's #9, #5, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -174.4601534 -0.174460E+03 0.428E-02 1.26 0.0 T 2 -174.4601466 0.674561E-05 0.474E-02 1.26 1.0 T 3 -174.4601593 -0.127103E-04 0.243E-02 1.26 1.0 T 4 -174.4601586 0.770659E-06 0.160E-02 1.26 1.0 T 5 -174.4601613 -0.277935E-05 0.392E-03 1.26 2.1 T 6 -174.4601616 -0.296384E-06 0.171E-03 1.26 4.9 T 7 -174.4601617 -0.293593E-07 0.135E-03 1.26 6.2 T 8 -174.4601617 -0.143060E-07 0.392E-04 1.26 21.3 T 9 -174.4601617 -0.242858E-08 0.290E-04 1.26 28.9 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2586044 Eh change -0.2220795E-03 Eh gradient norm : 0.0036653 Eh/α predicted -0.1728701E-03 ( -22.16%) displ. norm : 0.6358048 α lambda -0.3043174E-03 maximum displ.: 0.2413443 α in ANC's #9, #5, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -174.4626206 -0.174463E+03 0.450E-02 1.27 0.0 T 2 -174.4626158 0.488058E-05 0.444E-02 1.27 1.0 T 3 -174.4626254 -0.963524E-05 0.279E-02 1.27 1.0 T 4 -174.4626266 -0.116922E-05 0.149E-02 1.27 1.0 T 5 -174.4626291 -0.252229E-05 0.415E-03 1.27 2.0 T 6 -174.4626293 -0.266625E-06 0.185E-03 1.27 4.5 T 7 -174.4626294 -0.337464E-07 0.135E-03 1.27 6.2 T 8 -174.4626294 -0.153975E-07 0.405E-04 1.27 20.7 T 9 -174.4626294 -0.362468E-08 0.154E-04 1.27 54.1 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2588571 Eh change -0.2527163E-03 Eh gradient norm : 0.0045900 Eh/α predicted -0.2136685E-03 ( -15.45%) displ. norm : 0.6790720 α lambda -0.3136729E-03 maximum displ.: 0.2609280 α in ANC's #5, #9, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -174.4601730 -0.174460E+03 0.484E-02 1.28 0.0 T 2 -174.4601570 0.159954E-04 0.408E-02 1.28 1.0 T 3 -174.4601645 -0.747012E-05 0.355E-02 1.28 1.0 T 4 -174.4601825 -0.180058E-04 0.352E-02 1.28 1.0 T 5 -174.4601890 -0.651687E-05 0.574E-03 1.28 1.5 T 6 -174.4601899 -0.928177E-06 0.169E-03 1.28 4.9 T 7 -174.4601897 0.206562E-06 0.220E-03 1.28 3.8 T 8 -174.4601901 -0.334077E-06 0.617E-04 1.28 13.5 T 9 -174.4601901 -0.355612E-09 0.548E-04 1.28 15.3 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2591111 Eh change -0.2540704E-03 Eh gradient norm : 0.0057551 Eh/α predicted -0.2291653E-03 ( -9.80%) displ. norm : 0.5474630 α lambda -0.3892255E-03 maximum displ.: 0.2328658 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -174.4654244 -0.174465E+03 0.445E-02 1.30 0.0 T 2 -174.4654173 0.706296E-05 0.544E-02 1.30 1.0 T 3 -174.4654473 -0.299566E-04 0.294E-02 1.30 1.0 T 4 -174.4654438 0.345181E-05 0.189E-02 1.30 1.0 T 5 -174.4654508 -0.691747E-05 0.110E-02 1.30 1.0 T 6 -174.4654523 -0.151626E-05 0.162E-03 1.30 5.2 T 7 -174.4654522 0.119552E-06 0.185E-03 1.30 4.5 T 8 -174.4654523 -0.190470E-06 0.860E-04 1.30 9.7 T 9 -174.4654524 -0.574852E-08 0.554E-04 1.30 15.1 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.107 sec * total energy : -172.2592553 Eh change -0.1441908E-03 Eh gradient norm : 0.0106410 Eh/α predicted -0.2529411E-03 ( 75.42%) displ. norm : 0.5438518 α lambda -0.4370458E-03 maximum displ.: 0.1990111 α in ANC's #5, #2, #9, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -174.4574329 -0.174457E+03 0.456E-02 1.31 0.0 T 2 -174.4574132 0.196735E-04 0.460E-02 1.31 1.0 T 3 -174.4574459 -0.326777E-04 0.244E-02 1.31 1.0 T 4 -174.4574479 -0.207144E-05 0.289E-02 1.31 1.0 T 5 -174.4574537 -0.575413E-05 0.887E-03 1.31 1.0 T 6 -174.4574547 -0.965646E-06 0.186E-03 1.31 4.5 T 7 -174.4574546 0.700523E-07 0.202E-03 1.31 4.1 T 8 -174.4574548 -0.240209E-06 0.681E-04 1.31 12.3 T 9 -174.4574548 -0.507407E-08 0.419E-04 1.31 20.0 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2595238 Eh change -0.2684689E-03 Eh gradient norm : 0.0066424 Eh/α predicted -0.2831577E-03 ( 5.47%) displ. norm : 0.3279999 α lambda -0.2202569E-03 maximum displ.: 0.1364110 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -174.4555541 -0.174456E+03 0.247E-02 1.31 0.0 T 2 -174.4555480 0.612193E-05 0.255E-02 1.32 1.0 T 3 -174.4555598 -0.118000E-04 0.164E-02 1.32 1.0 T 4 -174.4555624 -0.258040E-05 0.133E-02 1.32 1.0 T 5 -174.4555626 -0.253287E-06 0.664E-03 1.32 1.3 T 6 -174.4555631 -0.466588E-06 0.117E-03 1.32 7.1 T 7 -174.4555631 -0.163294E-07 0.124E-03 1.32 6.7 T 8 -174.4555632 -0.666166E-07 0.422E-04 1.32 19.8 T 9 -174.4555632 -0.127301E-09 0.310E-04 1.32 27.0 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2596962 Eh change -0.1724289E-03 Eh gradient norm : 0.0042052 Eh/α predicted -0.1219780E-03 ( -29.26%) displ. norm : 0.4139606 α lambda -0.3453499E-03 maximum displ.: 0.1711026 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -174.4587072 -0.174459E+03 0.338E-02 1.32 0.0 T 2 -174.4586964 0.108313E-04 0.465E-02 1.33 1.0 T 3 -174.4587247 -0.283203E-04 0.189E-02 1.33 1.0 T 4 -174.4587251 -0.378616E-06 0.139E-02 1.33 1.0 T 5 -174.4587250 0.921647E-07 0.104E-02 1.33 1.0 T 6 -174.4587262 -0.123446E-05 0.104E-03 1.33 8.1 T 7 -174.4587262 0.460421E-07 0.148E-03 1.33 5.7 T 8 -174.4587263 -0.898274E-07 0.869E-04 1.33 9.6 T 9 -174.4587263 -0.171653E-07 0.424E-04 1.33 19.7 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.107 sec * total energy : -172.2599512 Eh change -0.2550182E-03 Eh gradient norm : 0.0058176 Eh/α predicted -0.2022736E-03 ( -20.68%) displ. norm : 0.6255726 α lambda -0.3125353E-03 maximum displ.: 0.2701398 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -174.4581331 -0.174458E+03 0.437E-02 1.33 0.0 T 2 -174.4581041 0.289607E-04 0.571E-02 1.34 1.0 T 3 -174.4581560 -0.518930E-04 0.273E-02 1.34 1.0 T 4 -174.4581534 0.260227E-05 0.221E-02 1.34 1.0 T 5 -174.4581574 -0.394522E-05 0.119E-02 1.34 1.0 T 6 -174.4581589 -0.153658E-05 0.198E-03 1.34 4.2 T 7 -174.4581589 0.586118E-08 0.232E-03 1.34 3.6 T 8 -174.4581591 -0.224563E-06 0.893E-04 1.34 9.4 T 9 -174.4581591 -0.707240E-08 0.587E-04 1.34 14.2 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2602228 Eh change -0.2715489E-03 Eh gradient norm : 0.0067128 Eh/α predicted -0.2174247E-03 ( -19.93%) displ. norm : 0.6303459 α lambda -0.4186579E-03 maximum displ.: 0.2603884 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -174.4617282 -0.174462E+03 0.460E-02 1.34 0.0 T 2 -174.4616872 0.410322E-04 0.745E-02 1.35 1.0 T 3 -174.4617516 -0.644196E-04 0.234E-02 1.34 1.0 T 4 -174.4617446 0.700755E-05 0.224E-02 1.34 1.0 T 5 -174.4617519 -0.729165E-05 0.105E-02 1.34 1.0 T 6 -174.4617532 -0.131095E-05 0.178E-03 1.34 4.7 T 7 -174.4617531 0.108502E-06 0.232E-03 1.34 3.6 T 8 -174.4617533 -0.195649E-06 0.961E-04 1.34 8.7 T 9 -174.4617533 -0.560050E-08 0.845E-04 1.34 9.9 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2605666 Eh change -0.3438118E-03 Eh gradient norm : 0.0062561 Eh/α predicted -0.2925042E-03 ( -14.92%) displ. norm : 0.7139806 α lambda -0.4158384E-03 maximum displ.: 0.3096851 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -174.4595463 -0.174460E+03 0.488E-02 1.35 0.0 T 2 -174.4595078 0.385088E-04 0.703E-02 1.35 1.0 T 3 -174.4595688 -0.610619E-04 0.274E-02 1.35 1.0 T 4 -174.4595623 0.655195E-05 0.247E-02 1.35 1.0 T 5 -174.4595698 -0.749997E-05 0.101E-02 1.35 1.0 T 6 -174.4595710 -0.119558E-05 0.199E-03 1.35 4.2 T 7 -174.4595708 0.151188E-06 0.268E-03 1.35 3.1 T 8 -174.4595711 -0.250867E-06 0.106E-03 1.35 7.9 T 9 -174.4595711 0.661166E-08 0.916E-04 1.35 9.1 T 10 -174.4595711 -0.271498E-07 0.268E-04 1.35 31.3 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.107 sec * total energy : -172.2609203 Eh change -0.3536990E-03 Eh gradient norm : 0.0049907 Eh/α predicted -0.3139133E-03 ( -11.25%) displ. norm : 0.6081580 α lambda -0.4300729E-03 maximum displ.: 0.2554055 α in ANC's #5, #11, #7, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -174.4620945 -0.174462E+03 0.432E-02 1.35 0.0 T 2 -174.4620785 0.159955E-04 0.627E-02 1.35 1.0 T 3 -174.4621057 -0.272175E-04 0.223E-02 1.35 1.0 T 4 -174.4621029 0.276777E-05 0.151E-02 1.35 1.0 T 5 -174.4621068 -0.383511E-05 0.604E-03 1.35 1.4 T 6 -174.4621074 -0.647310E-06 0.176E-03 1.35 4.7 T 7 -174.4621074 0.105852E-07 0.174E-03 1.35 4.8 T 8 -174.4621074 -0.249209E-07 0.617E-04 1.35 13.6 T 9 -174.4621074 -0.566990E-08 0.365E-04 1.35 22.9 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.107 sec * total energy : -172.2612577 Eh change -0.3373596E-03 Eh gradient norm : 0.0052051 Eh/α predicted -0.2945699E-03 ( -12.68%) displ. norm : 0.6825108 α lambda -0.3778632E-03 maximum displ.: 0.3058236 α in ANC's #5, #3, #7, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -174.4584284 -0.174458E+03 0.439E-02 1.35 0.0 T 2 -174.4584190 0.939766E-05 0.519E-02 1.36 1.0 T 3 -174.4584370 -0.179825E-04 0.271E-02 1.35 1.0 T 4 -174.4584351 0.185012E-05 0.156E-02 1.35 1.0 T 5 -174.4584391 -0.401726E-05 0.627E-03 1.35 1.3 T 6 -174.4584397 -0.590419E-06 0.189E-03 1.35 4.4 T 7 -174.4584397 0.395553E-08 0.177E-03 1.35 4.7 T 8 -174.4584397 -0.161983E-07 0.605E-04 1.35 13.8 T 9 -174.4584397 -0.203818E-08 0.458E-04 1.35 18.3 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.107 sec * total energy : -172.2615746 Eh change -0.3168954E-03 Eh gradient norm : 0.0058481 Eh/α predicted -0.2769468E-03 ( -12.61%) displ. norm : 0.5702435 α lambda -0.4256046E-03 maximum displ.: 0.2443614 α in ANC's #11, #5, #7, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -174.4601745 -0.174460E+03 0.428E-02 1.36 0.0 T 2 -174.4601495 0.249442E-04 0.623E-02 1.36 1.0 T 3 -174.4601870 -0.374949E-04 0.228E-02 1.35 1.0 T 4 -174.4601831 0.389553E-05 0.247E-02 1.36 1.0 T 5 -174.4601885 -0.538702E-05 0.525E-03 1.36 1.6 T 6 -174.4601894 -0.898068E-06 0.123E-03 1.36 6.8 T 7 -174.4601893 0.106349E-06 0.152E-03 1.36 5.5 T 8 -174.4601895 -0.161938E-06 0.664E-04 1.36 12.6 T 9 -174.4601895 -0.118794E-07 0.340E-04 1.36 24.6 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2619035 Eh change -0.3289888E-03 Eh gradient norm : 0.0058993 Eh/α predicted -0.2820066E-03 ( -14.28%) displ. norm : 0.6362343 α lambda -0.3679789E-03 maximum displ.: 0.2845176 α in ANC's #5, #11, #7, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -174.4569056 -0.174457E+03 0.438E-02 1.36 0.0 T 2 -174.4568947 0.108837E-04 0.521E-02 1.36 1.0 T 3 -174.4569126 -0.178295E-04 0.283E-02 1.36 1.0 T 4 -174.4569114 0.120944E-05 0.193E-02 1.36 1.0 T 5 -174.4569162 -0.484352E-05 0.571E-03 1.36 1.5 T 6 -174.4569169 -0.672603E-06 0.108E-03 1.36 7.7 T 7 -174.4569168 0.249407E-07 0.969E-04 1.36 8.6 T 8 -174.4569169 -0.212380E-07 0.818E-04 1.36 10.2 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.107 sec * total energy : -172.2621985 Eh change -0.2949438E-03 Eh gradient norm : 0.0064658 Eh/α predicted -0.2584714E-03 ( -12.37%) displ. norm : 0.5386254 α lambda -0.3787059E-03 maximum displ.: 0.2453813 α in ANC's #11, #5, #7, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -174.4591700 -0.174459E+03 0.482E-02 1.37 0.0 T 2 -174.4590960 0.739543E-04 0.959E-02 1.37 1.0 T 3 -174.4591943 -0.982484E-04 0.193E-02 1.36 1.0 T 4 -174.4591836 0.106912E-04 0.237E-02 1.37 1.0 T 5 -174.4591949 -0.112858E-04 0.536E-03 1.37 1.6 T 6 -174.4591958 -0.933679E-06 0.170E-03 1.37 4.9 T 7 -174.4591959 -0.627165E-07 0.154E-03 1.37 5.4 T 8 -174.4591960 -0.110541E-06 0.653E-04 1.37 12.8 T 9 -174.4591960 0.145522E-08 0.514E-04 1.37 16.3 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.107 sec * total energy : -172.2625010 Eh change -0.3024686E-03 Eh gradient norm : 0.0057788 Eh/α predicted -0.2442932E-03 ( -19.23%) displ. norm : 0.6079967 α lambda -0.4162415E-03 maximum displ.: 0.2660252 α in ANC's #11, #5, #7, ... * RMSD in coord.: 0.8215001 α energy gain -0.4971476E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0169154440612642E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010191 0.010225 0.010279 0.010314 0.010363 0.010413 0.010539 0.010562 0.010648 0.010717 0.010787 Highest eigenvalues 1.476129 1.495512 1.495672 1.510921 1.520668 2.011718 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -174.4587929 -0.174459E+03 0.501E-02 1.37 0.0 T 2 -174.4587532 0.396753E-04 0.878E-02 1.37 1.0 T 3 -174.4588098 -0.565740E-04 0.220E-02 1.37 1.0 T 4 -174.4588057 0.405805E-05 0.192E-02 1.37 1.0 T 5 -174.4588109 -0.522418E-05 0.690E-03 1.37 1.2 T 6 -174.4588118 -0.825465E-06 0.112E-03 1.37 7.5 T 7 -174.4588118 -0.676846E-08 0.119E-03 1.37 7.0 T 8 -174.4588118 -0.130943E-07 0.715E-04 1.37 11.7 T 9 -174.4588118 -0.126907E-07 0.302E-04 1.37 27.7 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2628467 Eh change -0.3457188E-03 Eh gradient norm : 0.0060347 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0868489 α lambda -0.1760623E-03 maximum displ.: 0.0295826 α in ANC's #12, #4, #15, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -174.4619935 -0.174462E+03 0.148E-02 1.37 0.0 T 2 -174.4619912 0.229197E-05 0.252E-02 1.37 1.0 T 3 -174.4619946 -0.344178E-05 0.606E-03 1.37 1.4 T 4 -174.4619944 0.247477E-06 0.385E-03 1.37 2.2 T 5 -174.4619947 -0.318679E-06 0.144E-03 1.37 5.8 T 6 -174.4619947 -0.222724E-07 0.918E-04 1.37 9.1 T 7 -174.4619947 -0.453323E-08 0.318E-04 1.37 26.3 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.107 sec * total energy : -172.2629878 Eh change -0.1411438E-03 Eh gradient norm : 0.0030284 Eh/α predicted -0.8912617E-04 ( -36.85%) displ. norm : 0.2292147 α lambda -0.2648140E-03 maximum displ.: 0.0897516 α in ANC's #12, #4, #15, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -174.4652352 -0.174465E+03 0.293E-02 1.37 0.0 T 2 -174.4652166 0.185976E-04 0.526E-02 1.37 1.0 T 3 -174.4652430 -0.263750E-04 0.124E-02 1.37 1.0 T 4 -174.4652404 0.255246E-05 0.147E-02 1.37 1.0 T 5 -174.4652432 -0.277149E-05 0.358E-03 1.37 2.3 T 6 -174.4652434 -0.154562E-06 0.135E-03 1.37 6.2 T 7 -174.4652434 -0.367762E-07 0.760E-04 1.37 11.0 T 8 -174.4652434 -0.100649E-07 0.826E-04 1.37 10.1 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.107 sec * total energy : -172.2631719 Eh change -0.1840558E-03 Eh gradient norm : 0.0032613 Eh/α predicted -0.1393657E-03 ( -24.28%) displ. norm : 0.2572536 α lambda -0.1754248E-03 maximum displ.: 0.1113768 α in ANC's #12, #4, #15, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -174.4656201 -0.174466E+03 0.258E-02 1.37 0.0 T 2 -174.4655919 0.281895E-04 0.459E-02 1.37 1.0 T 3 -174.4656310 -0.390611E-04 0.134E-02 1.37 1.0 T 4 -174.4656288 0.219065E-05 0.134E-02 1.37 1.0 T 5 -174.4656307 -0.193755E-05 0.624E-03 1.37 1.3 T 6 -174.4656316 -0.887689E-06 0.156E-03 1.37 5.4 T 7 -174.4656317 -0.107343E-06 0.806E-04 1.37 10.4 T 8 -174.4656317 -0.157710E-07 0.681E-04 1.37 12.3 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.107 sec * total energy : -172.2633140 Eh change -0.1421654E-03 Eh gradient norm : 0.0047669 Eh/α predicted -0.9351737E-04 ( -34.22%) displ. norm : 0.4094365 α lambda -0.2580934E-03 maximum displ.: 0.1817568 α in ANC's #12, #4, #15, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -174.4639606 -0.174464E+03 0.342E-02 1.36 0.0 T 2 -174.4638988 0.617926E-04 0.540E-02 1.37 1.0 T 3 -174.4639855 -0.866725E-04 0.212E-02 1.37 1.0 T 4 -174.4639777 0.776774E-05 0.188E-02 1.36 1.0 T 5 -174.4639837 -0.599310E-05 0.109E-02 1.37 1.0 T 6 -174.4639869 -0.321136E-05 0.235E-03 1.37 3.6 T 7 -174.4639871 -0.247524E-06 0.117E-03 1.37 7.1 T 8 -174.4639872 -0.205754E-07 0.903E-04 1.37 9.3 T 9 -174.4639872 -0.370170E-08 0.345E-04 1.37 24.3 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.108 sec * total energy : -172.2635234 Eh change -0.2093349E-03 Eh gradient norm : 0.0049766 Eh/α predicted -0.1506816E-03 ( -28.02%) displ. norm : 0.4858838 α lambda -0.2911350E-03 maximum displ.: 0.2237282 α in ANC's #12, #4, #15, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -174.4610939 -0.174461E+03 0.357E-02 1.36 0.0 T 2 -174.4610215 0.724166E-04 0.519E-02 1.37 1.0 T 3 -174.4611220 -0.100515E-03 0.243E-02 1.37 1.0 T 4 -174.4610902 0.318371E-04 0.232E-02 1.36 1.0 T 5 -174.4611208 -0.306007E-04 0.111E-02 1.37 1.0 T 6 -174.4611238 -0.304516E-05 0.256E-03 1.37 3.3 T 7 -174.4611242 -0.304026E-06 0.128E-03 1.37 6.5 T 8 -174.4611242 -0.179104E-07 0.936E-04 1.37 8.9 T 9 -174.4611242 -0.851537E-08 0.400E-04 1.37 20.9 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.107 sec * total energy : -172.2637480 Eh change -0.2246231E-03 Eh gradient norm : 0.0050217 Eh/α predicted -0.1799433E-03 ( -19.89%) displ. norm : 0.4541336 α lambda -0.2729537E-03 maximum displ.: 0.2138880 α in ANC's #12, #4, #15, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -174.4594245 -0.174459E+03 0.313E-02 1.37 0.0 T 2 -174.4594080 0.164621E-04 0.283E-02 1.38 1.0 T 3 -174.4594202 -0.121517E-04 0.259E-02 1.37 1.0 T 4 -174.4594330 -0.128246E-04 0.191E-02 1.37 1.0 T 5 -174.4594349 -0.185974E-05 0.618E-03 1.37 1.4 T 6 -174.4594352 -0.322563E-06 0.189E-03 1.37 4.4 T 7 -174.4594353 -0.163837E-06 0.101E-03 1.37 8.3 T 8 -174.4594354 -0.330998E-07 0.432E-04 1.37 19.4 T 9 -174.4594354 -0.471675E-08 0.348E-04 1.37 24.0 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.107 sec * total energy : -172.2639627 Eh change -0.2147270E-03 Eh gradient norm : 0.0057670 Eh/α predicted -0.1646235E-03 ( -23.33%) displ. norm : 0.4686395 α lambda -0.2978857E-03 maximum displ.: 0.2242363 α in ANC's #12, #4, #15, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -174.4597126 -0.174460E+03 0.331E-02 1.37 0.0 T 2 -174.4597079 0.465801E-05 0.392E-02 1.38 1.0 T 3 -174.4597165 -0.863497E-05 0.176E-02 1.38 1.0 T 4 -174.4597166 -0.612960E-07 0.744E-03 1.38 1.1 T 5 -174.4597176 -0.962153E-06 0.377E-03 1.38 2.2 T 6 -174.4597177 -0.156946E-06 0.125E-03 1.38 6.7 T 7 -174.4597177 0.980549E-10 0.109E-03 1.38 7.7 T 8 -174.4597177 -0.722065E-08 0.351E-04 1.38 23.8 T 9 -174.4597177 -0.312650E-08 0.151E-04 1.38 55.4 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2642013 Eh change -0.2385807E-03 Eh gradient norm : 0.0064929 Eh/α predicted -0.1816741E-03 ( -23.85%) displ. norm : 0.5243199 α lambda -0.3165034E-03 maximum displ.: 0.2505090 α in ANC's #12, #4, #15, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -174.4605604 -0.174461E+03 0.423E-02 1.38 0.0 T 2 -174.4605299 0.305041E-04 0.729E-02 1.39 1.0 T 3 -174.4605708 -0.408191E-04 0.188E-02 1.38 1.0 T 4 -174.4605676 0.319444E-05 0.227E-02 1.39 1.0 T 5 -174.4605715 -0.395166E-05 0.319E-03 1.38 2.6 T 6 -174.4605718 -0.265592E-06 0.138E-03 1.38 6.1 T 7 -174.4605718 -0.268410E-07 0.126E-03 1.38 6.6 T 8 -174.4605718 -0.330521E-07 0.525E-04 1.38 15.9 T 9 -174.4605718 0.255937E-09 0.372E-04 1.38 22.5 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.107 sec * total energy : -172.2644633 Eh change -0.2620012E-03 Eh gradient norm : 0.0062313 Eh/α predicted -0.2017571E-03 ( -22.99%) displ. norm : 0.5696599 α lambda -0.3400022E-03 maximum displ.: 0.2750088 α in ANC's #4, #12, #15, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -174.4621435 -0.174462E+03 0.487E-02 1.39 0.0 T 2 -174.4620766 0.668673E-04 0.932E-02 1.39 1.0 T 3 -174.4621645 -0.879006E-04 0.205E-02 1.39 1.0 T 4 -174.4621590 0.555716E-05 0.254E-02 1.39 1.0 T 5 -174.4621651 -0.613529E-05 0.503E-03 1.39 1.7 T 6 -174.4621658 -0.709953E-06 0.196E-03 1.39 4.3 T 7 -174.4621659 -0.853771E-07 0.127E-03 1.39 6.6 T 8 -174.4621659 -0.331440E-07 0.473E-04 1.39 17.7 T 9 -174.4621659 0.126116E-08 0.434E-04 1.39 19.2 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.107 sec * total energy : -172.2647422 Eh change -0.2789071E-03 Eh gradient norm : 0.0048291 Eh/α predicted -0.2251687E-03 ( -19.27%) displ. norm : 0.6199823 α lambda -0.3089791E-03 maximum displ.: 0.3065139 α in ANC's #4, #12, #15, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -174.4618304 -0.174462E+03 0.553E-02 1.39 0.0 T 2 -174.4617587 0.717037E-04 0.105E-01 1.40 1.0 T 3 -174.4618532 -0.945364E-04 0.225E-02 1.39 1.0 T 4 -174.4618491 0.412993E-05 0.264E-02 1.39 1.0 T 5 -174.4618543 -0.516625E-05 0.513E-03 1.39 1.6 T 6 -174.4618551 -0.807314E-06 0.169E-03 1.39 5.0 T 7 -174.4618551 -0.154778E-07 0.151E-03 1.39 5.5 T 8 -174.4618551 -0.184562E-07 0.563E-04 1.39 14.9 T 9 -174.4618551 -0.442611E-08 0.447E-04 1.39 18.7 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2649951 Eh change -0.2528555E-03 Eh gradient norm : 0.0045609 Eh/α predicted -0.2138738E-03 ( -15.42%) displ. norm : 0.5530638 α lambda -0.2956153E-03 maximum displ.: 0.2867651 α in ANC's #4, #12, #10, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -174.4665244 -0.174467E+03 0.577E-02 1.39 0.0 T 2 -174.4664235 0.100960E-03 0.120E-01 1.39 1.0 T 3 -174.4665562 -0.132740E-03 0.203E-02 1.39 1.0 T 4 -174.4665536 0.262198E-05 0.237E-02 1.39 1.0 T 5 -174.4665571 -0.351850E-05 0.628E-03 1.39 1.3 T 6 -174.4665581 -0.105819E-05 0.188E-03 1.39 4.5 T 7 -174.4665582 -0.162854E-07 0.159E-03 1.39 5.3 T 8 -174.4665582 -0.202846E-07 0.607E-04 1.39 13.8 T 9 -174.4665582 -0.304291E-08 0.533E-04 1.39 15.7 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.107 sec * total energy : -172.2652031 Eh change -0.2080256E-03 Eh gradient norm : 0.0047372 Eh/α predicted -0.1930291E-03 ( -7.21%) displ. norm : 0.7132417 α lambda -0.3010889E-03 maximum displ.: 0.3602401 α in ANC's #4, #12, #10, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -174.4588082 -0.174459E+03 0.628E-02 1.38 0.0 T 2 -174.4587597 0.484298E-04 0.929E-02 1.40 1.0 T 3 -174.4588449 -0.851855E-04 0.292E-02 1.38 1.0 T 4 -174.4588409 0.400566E-05 0.249E-02 1.38 1.0 T 5 -174.4588454 -0.451415E-05 0.133E-02 1.38 1.0 T 6 -174.4588482 -0.275462E-05 0.422E-03 1.38 2.0 T 7 -174.4588483 -0.103557E-06 0.145E-03 1.38 5.8 T 8 -174.4588483 -0.532935E-09 0.104E-03 1.38 8.0 T 9 -174.4588483 -0.998710E-09 0.926E-04 1.38 9.0 T 10 -174.4588483 -0.342286E-07 0.215E-04 1.38 38.9 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.107 sec * total energy : -172.2653792 Eh change -0.1761373E-03 Eh gradient norm : 0.0073055 Eh/α predicted -0.2271305E-03 ( 28.95%) displ. norm : 0.3055088 α lambda -0.2187422E-03 maximum displ.: 0.1679747 α in ANC's #4, #10, #12, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -174.4619202 -0.174462E+03 0.307E-02 1.37 0.0 T 2 -174.4619073 0.129509E-04 0.504E-02 1.38 1.0 T 3 -174.4619322 -0.249111E-04 0.130E-02 1.38 1.0 T 4 -174.4619318 0.397618E-06 0.988E-03 1.38 1.0 T 5 -174.4619318 -0.202998E-07 0.684E-03 1.38 1.2 T 6 -174.4619331 -0.131000E-05 0.247E-03 1.38 3.4 T 7 -174.4619331 -0.322876E-07 0.650E-04 1.38 12.9 T 8 -174.4619331 0.100337E-08 0.585E-04 1.38 14.3 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.107 sec * total energy : -172.2655568 Eh change -0.1775882E-03 Eh gradient norm : 0.0047892 Eh/α predicted -0.1195798E-03 ( -32.66%) displ. norm : 0.4825771 α lambda -0.2565936E-03 maximum displ.: 0.2735919 α in ANC's #4, #10, #12, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -174.4645364 -0.174465E+03 0.415E-02 1.36 0.0 T 2 -174.4645069 0.295022E-04 0.601E-02 1.38 1.0 T 3 -174.4645586 -0.517466E-04 0.209E-02 1.37 1.0 T 4 -174.4645586 0.767517E-07 0.172E-02 1.37 1.0 T 5 -174.4645593 -0.774699E-06 0.914E-03 1.37 1.0 T 6 -174.4645604 -0.109803E-05 0.258E-03 1.37 3.2 T 7 -174.4645605 -0.358955E-07 0.901E-04 1.37 9.3 T 8 -174.4645605 -0.286690E-08 0.478E-04 1.37 17.5 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.107 sec * total energy : -172.2657456 Eh change -0.1888246E-03 Eh gradient norm : 0.0027183 Eh/α predicted -0.1581751E-03 ( -16.23%) displ. norm : 0.5249441 α lambda -0.1691774E-03 maximum displ.: 0.3023267 α in ANC's #4, #10, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -174.4637802 -0.174464E+03 0.427E-02 1.36 0.0 T 2 -174.4637562 0.240256E-04 0.643E-02 1.38 1.0 T 3 -174.4637969 -0.406571E-04 0.198E-02 1.37 1.0 T 4 -174.4637949 0.198135E-05 0.172E-02 1.37 1.0 T 5 -174.4637970 -0.210144E-05 0.898E-03 1.37 1.0 T 6 -174.4637983 -0.131410E-05 0.291E-03 1.37 2.9 T 7 -174.4637984 -0.560340E-07 0.891E-04 1.37 9.4 T 8 -174.4637983 0.775836E-08 0.777E-04 1.37 10.8 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.107 sec * total energy : -172.2658810 Eh change -0.1353430E-03 Eh gradient norm : 0.0034725 Eh/α predicted -0.1078999E-03 ( -20.28%) displ. norm : 0.4859710 α lambda -0.1706815E-03 maximum displ.: 0.2873508 α in ANC's #4, #10, #1, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -174.4652564 -0.174465E+03 0.380E-02 1.37 0.0 T 2 -174.4652361 0.203930E-04 0.639E-02 1.38 1.0 T 3 -174.4652640 -0.279258E-04 0.167E-02 1.37 1.0 T 4 -174.4652605 0.346202E-05 0.189E-02 1.37 1.0 T 5 -174.4652646 -0.413335E-05 0.387E-03 1.37 2.2 T 6 -174.4652650 -0.302654E-06 0.178E-03 1.37 4.7 T 7 -174.4652650 -0.149826E-07 0.797E-04 1.37 10.5 T 8 -174.4652650 -0.411788E-08 0.426E-04 1.37 19.6 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.107 sec * total energy : -172.2660190 Eh change -0.1380060E-03 Eh gradient norm : 0.0033535 Eh/α predicted -0.1054964E-03 ( -23.56%) displ. norm : 0.5890578 α lambda -0.1902967E-03 maximum displ.: 0.3488805 α in ANC's #4, #10, #1, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -174.4632589 -0.174463E+03 0.469E-02 1.38 0.0 T 2 -174.4632148 0.440633E-04 0.823E-02 1.38 1.0 T 3 -174.4632716 -0.567813E-04 0.214E-02 1.38 1.0 T 4 -174.4632680 0.361450E-05 0.258E-02 1.38 1.0 T 5 -174.4632725 -0.453899E-05 0.397E-03 1.38 2.1 T 6 -174.4632730 -0.475101E-06 0.194E-03 1.38 4.3 T 7 -174.4632730 -0.299426E-07 0.108E-03 1.38 7.7 T 8 -174.4632731 -0.104348E-07 0.436E-04 1.38 19.2 T 9 -174.4632731 -0.677005E-09 0.363E-04 1.38 23.0 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.107 sec * total energy : -172.2661643 Eh change -0.1453301E-03 Eh gradient norm : 0.0048371 Eh/α predicted -0.1281657E-03 ( -11.81%) displ. norm : 0.5428173 α lambda -0.2135582E-03 maximum displ.: 0.3239598 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -174.4636768 -0.174464E+03 0.416E-02 1.39 0.0 T 2 -174.4636056 0.711498E-04 0.806E-02 1.38 1.0 T 3 -174.4636955 -0.898561E-04 0.189E-02 1.39 1.0 T 4 -174.4636811 0.144078E-04 0.228E-02 1.39 1.0 T 5 -174.4636960 -0.148690E-04 0.582E-03 1.39 1.4 T 6 -174.4636966 -0.594073E-06 0.189E-03 1.39 4.4 T 7 -174.4636966 -0.577503E-07 0.110E-03 1.39 7.6 T 8 -174.4636966 -0.244932E-07 0.317E-04 1.39 26.4 T 9 -174.4636966 0.296174E-08 0.289E-04 1.39 29.0 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.107 sec * total energy : -172.2662966 Eh change -0.1322529E-03 Eh gradient norm : 0.0047839 Eh/α predicted -0.1382445E-03 ( 4.53%) displ. norm : 0.4287548 α lambda -0.1654060E-03 maximum displ.: 0.2494187 α in ANC's #4, #1, #10, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -174.4655317 -0.174466E+03 0.327E-02 1.40 0.0 T 2 -174.4654670 0.647166E-04 0.713E-02 1.39 1.0 T 3 -174.4655472 -0.801606E-04 0.132E-02 1.39 1.0 T 4 -174.4655254 0.217826E-04 0.197E-02 1.40 1.0 T 5 -174.4655482 -0.228596E-04 0.516E-03 1.39 1.6 T 6 -174.4655486 -0.335478E-06 0.165E-03 1.39 5.1 T 7 -174.4655486 -0.200995E-07 0.841E-04 1.39 9.9 T 8 -174.4655486 -0.101253E-07 0.442E-04 1.39 18.9 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.108 sec * total energy : -172.2664069 Eh change -0.1103034E-03 Eh gradient norm : 0.0037462 Eh/α predicted -0.9790808E-04 ( -11.24%) displ. norm : 0.5086277 α lambda -0.1405751E-03 maximum displ.: 0.3049122 α in ANC's #4, #10, #1, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -174.4619193 -0.174462E+03 0.378E-02 1.39 0.0 T 2 -174.4619025 0.168127E-04 0.583E-02 1.39 1.0 T 3 -174.4619259 -0.234874E-04 0.179E-02 1.39 1.0 T 4 -174.4619226 0.339217E-05 0.191E-02 1.39 1.0 T 5 -174.4619271 -0.451604E-05 0.452E-03 1.39 1.9 T 6 -174.4619273 -0.268638E-06 0.158E-03 1.39 5.3 T 7 -174.4619274 -0.173314E-07 0.910E-04 1.39 9.2 T 8 -174.4619274 -0.786264E-08 0.393E-04 1.39 21.3 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.107 sec * total energy : -172.2665067 Eh change -0.9983621E-04 Eh gradient norm : 0.0047065 Eh/α predicted -0.8847338E-04 ( -11.38%) displ. norm : 0.4225482 α lambda -0.2125751E-03 maximum displ.: 0.2196140 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -174.4655619 -0.174466E+03 0.327E-02 1.37 0.0 T 2 -174.4655514 0.104306E-04 0.498E-02 1.38 1.0 T 3 -174.4655710 -0.195244E-04 0.140E-02 1.38 1.0 T 4 -174.4655703 0.704292E-06 0.750E-03 1.37 1.1 T 5 -174.4655709 -0.637108E-06 0.509E-03 1.38 1.6 T 6 -174.4655716 -0.706427E-06 0.215E-03 1.38 3.9 T 7 -174.4655716 -0.186829E-07 0.798E-04 1.38 10.5 T 8 -174.4655716 -0.650624E-08 0.301E-04 1.38 27.8 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.107 sec * total energy : -172.2666349 Eh change -0.1281426E-03 Eh gradient norm : 0.0052512 Eh/α predicted -0.1252709E-03 ( -2.24%) displ. norm : 0.4370820 α lambda -0.1798078E-03 maximum displ.: 0.2427932 α in ANC's #4, #19, #3, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -174.4631268 -0.174463E+03 0.364E-02 1.36 0.0 T 2 -174.4631043 0.224827E-04 0.542E-02 1.37 1.0 T 3 -174.4631437 -0.393881E-04 0.170E-02 1.37 1.0 T 4 -174.4631435 0.259619E-06 0.139E-02 1.36 1.0 T 5 -174.4631443 -0.846241E-06 0.673E-03 1.36 1.2 T 6 -174.4631448 -0.453882E-06 0.171E-03 1.37 4.9 T 7 -174.4631448 -0.246616E-07 0.113E-03 1.37 7.4 T 8 -174.4631448 -0.187179E-07 0.395E-04 1.37 21.2 T 9 -174.4631448 0.256230E-08 0.466E-04 1.37 17.9 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.107 sec * total energy : -172.2667228 Eh change -0.8790552E-04 Eh gradient norm : 0.0064075 Eh/α predicted -0.1070828E-03 ( 21.82%) displ. norm : 0.3131974 α lambda -0.1647654E-03 maximum displ.: 0.1660144 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -174.4637244 -0.174464E+03 0.265E-02 1.35 0.0 T 2 -174.4637066 0.177764E-04 0.384E-02 1.37 1.0 T 3 -174.4637341 -0.274423E-04 0.136E-02 1.36 1.0 T 4 -174.4637341 -0.599704E-07 0.131E-02 1.36 1.0 T 5 -174.4637342 -0.113458E-06 0.583E-03 1.36 1.4 T 6 -174.4637347 -0.433456E-06 0.202E-03 1.36 4.1 T 7 -174.4637348 -0.181457E-06 0.557E-04 1.36 15.0 T 8 -174.4637348 0.236028E-08 0.427E-04 1.36 19.6 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.107 sec * total energy : -172.2668079 Eh change -0.8516916E-04 Eh gradient norm : 0.0050639 Eh/α predicted -0.9046832E-04 ( 6.22%) displ. norm : 0.3580451 α lambda -0.1472029E-03 maximum displ.: 0.2055284 α in ANC's #4, #10, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -174.4618027 -0.174462E+03 0.295E-02 1.36 0.0 T 2 -174.4617908 0.118789E-04 0.423E-02 1.36 1.0 T 3 -174.4618083 -0.174821E-04 0.131E-02 1.36 1.0 T 4 -174.4618073 0.103001E-05 0.121E-02 1.36 1.0 T 5 -174.4618087 -0.147993E-05 0.253E-03 1.36 3.3 T 6 -174.4618088 -0.678321E-07 0.162E-03 1.36 5.2 T 7 -174.4618088 -0.134746E-07 0.437E-04 1.36 19.1 T 8 -174.4618088 0.269225E-08 0.295E-04 1.36 28.4 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.107 sec * total energy : -172.2669033 Eh change -0.9538121E-04 Eh gradient norm : 0.0044532 Eh/α predicted -0.8303820E-04 ( -12.94%) displ. norm : 0.3024766 α lambda -0.1226753E-03 maximum displ.: 0.1551692 α in ANC's #4, #3, #10, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -174.4640374 -0.174464E+03 0.272E-02 1.36 0.0 T 2 -174.4640282 0.920598E-05 0.445E-02 1.36 1.0 T 3 -174.4640411 -0.129394E-04 0.109E-02 1.36 1.0 T 4 -174.4640375 0.367201E-05 0.123E-02 1.36 1.0 T 5 -174.4640414 -0.394126E-05 0.228E-03 1.36 3.7 T 6 -174.4640415 -0.580304E-07 0.137E-03 1.36 6.1 T 7 -174.4640415 -0.571683E-07 0.353E-04 1.36 23.7 T 8 -174.4640415 -0.141281E-08 0.160E-04 1.36 52.4 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.107 sec * total energy : -172.2669844 Eh change -0.8110846E-04 Eh gradient norm : 0.0045762 Eh/α predicted -0.6695257E-04 ( -17.45%) displ. norm : 0.5227880 α lambda -0.1179415E-03 maximum displ.: 0.3015279 α in ANC's #4, #3, #1, ... * RMSD in coord.: 0.8609796 α energy gain -0.4483468E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0045988471316863E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010049 0.010079 0.010119 0.010171 0.010178 0.010227 0.010232 0.010381 0.010444 0.010604 0.010643 Highest eigenvalues 1.474573 1.495005 1.504074 1.511379 1.519160 1.998994 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -174.4622402 -0.174462E+03 0.449E-02 1.36 0.0 T 2 -174.4622014 0.388901E-04 0.839E-02 1.36 1.0 T 3 -174.4622501 -0.487055E-04 0.174E-02 1.36 1.0 T 4 -174.4622451 0.499850E-05 0.229E-02 1.36 1.0 T 5 -174.4622510 -0.589017E-05 0.269E-03 1.36 3.1 T 6 -174.4622511 -0.151311E-06 0.144E-03 1.36 5.8 T 7 -174.4622512 -0.492083E-07 0.716E-04 1.36 11.7 T 8 -174.4622512 -0.830528E-08 0.249E-04 1.36 33.5 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.107 sec * total energy : -172.2670700 Eh change -0.8557530E-04 Eh gradient norm : 0.0047568 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0479600 α lambda -0.7207908E-04 maximum displ.: 0.0213599 α in ANC's #24, #9, #10, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -174.4648731 -0.174465E+03 0.106E-02 1.36 0.0 T 2 -174.4648674 0.574591E-05 0.216E-02 1.36 1.0 T 3 -174.4648747 -0.732505E-05 0.469E-03 1.36 1.8 T 4 -174.4648739 0.786081E-06 0.565E-03 1.36 1.5 T 5 -174.4648748 -0.832216E-06 0.134E-03 1.36 6.3 T 6 -174.4648748 -0.345719E-07 0.712E-04 1.36 11.7 T 7 -174.4648748 -0.253675E-07 0.244E-04 1.36 34.3 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.107 sec * total energy : -172.2671224 Eh change -0.5244135E-04 Eh gradient norm : 0.0019103 Eh/α predicted -0.3615005E-04 ( -31.07%) displ. norm : 0.1396452 α lambda -0.6049641E-04 maximum displ.: 0.0671292 α in ANC's #24, #10, #9, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -174.4680648 -0.174468E+03 0.167E-02 1.36 0.0 T 2 -174.4680450 0.198270E-04 0.311E-02 1.35 1.0 T 3 -174.4680705 -0.255589E-04 0.927E-03 1.36 1.0 T 4 -174.4680686 0.193641E-05 0.912E-03 1.36 1.0 T 5 -174.4680705 -0.186708E-05 0.421E-03 1.36 2.0 T 6 -174.4680710 -0.534747E-06 0.118E-03 1.36 7.1 T 7 -174.4680710 -0.203033E-07 0.406E-04 1.36 20.6 T 8 -174.4680710 0.545867E-09 0.413E-04 1.36 20.3 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.107 sec * total energy : -172.2671706 Eh change -0.4817659E-04 Eh gradient norm : 0.0030587 Eh/α predicted -0.3051192E-04 ( -36.67%) displ. norm : 0.0768388 α lambda -0.3269227E-04 maximum displ.: 0.0354022 α in ANC's #24, #1, #10, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -174.4675926 -0.174468E+03 0.743E-03 1.36 0.0 T 2 -174.4675914 0.127807E-05 0.123E-02 1.36 1.0 T 3 -174.4675930 -0.160780E-05 0.379E-03 1.36 2.2 T 4 -174.4675927 0.312446E-06 0.379E-03 1.36 2.2 T 5 -174.4675930 -0.336433E-06 0.796E-04 1.36 10.5 T 6 -174.4675930 -0.816033E-08 0.317E-04 1.36 26.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.107 sec * total energy : -172.2671999 Eh change -0.2925997E-04 Eh gradient norm : 0.0028319 Eh/α predicted -0.1667670E-04 ( -43.01%) displ. norm : 0.3213577 α lambda -0.1231638E-03 maximum displ.: 0.1425941 α in ANC's #24, #10, #1, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -174.4648083 -0.174465E+03 0.253E-02 1.36 0.0 T 2 -174.4648040 0.430122E-05 0.258E-02 1.36 1.0 T 3 -174.4648073 -0.335289E-05 0.212E-02 1.36 1.0 T 4 -174.4648079 -0.546364E-06 0.115E-02 1.36 1.0 T 5 -174.4648105 -0.260887E-05 0.261E-03 1.36 3.2 T 6 -174.4648106 -0.117184E-06 0.899E-04 1.36 9.3 T 7 -174.4648106 -0.102431E-07 0.552E-04 1.36 15.2 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.107 sec * total energy : -172.2672807 Eh change -0.8078254E-04 Eh gradient norm : 0.0026130 Eh/α predicted -0.6809252E-04 ( -15.71%) displ. norm : 0.1987418 α lambda -0.4577947E-04 maximum displ.: 0.0800562 α in ANC's #24, #1, #10, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -174.4640120 -0.174464E+03 0.152E-02 1.36 0.0 T 2 -174.4640114 0.543040E-06 0.131E-02 1.36 1.0 T 3 -174.4640116 -0.150742E-06 0.122E-02 1.36 1.0 T 4 -174.4640122 -0.684938E-06 0.661E-03 1.36 1.3 T 5 -174.4640125 -0.266607E-06 0.688E-04 1.36 12.2 T 6 -174.4640125 -0.982968E-08 0.490E-04 1.36 17.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.107 sec * total energy : -172.2673147 Eh change -0.3404639E-04 Eh gradient norm : 0.0026511 Eh/α predicted -0.2382549E-04 ( -30.02%) displ. norm : 0.2422793 α lambda -0.6103268E-04 maximum displ.: 0.0836240 α in ANC's #24, #1, #10, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -174.4640948 -0.174464E+03 0.186E-02 1.36 0.0 T 2 -174.4640927 0.205130E-05 0.166E-02 1.37 1.0 T 3 -174.4640941 -0.138569E-05 0.143E-02 1.36 1.0 T 4 -174.4640954 -0.130677E-05 0.988E-03 1.36 1.0 T 5 -174.4640961 -0.672469E-06 0.181E-03 1.36 4.6 T 6 -174.4640961 -0.312031E-07 0.690E-04 1.36 12.1 T 7 -174.4640961 -0.757515E-08 0.301E-04 1.36 27.8 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.107 sec * total energy : -172.2673600 Eh change -0.4533091E-04 Eh gradient norm : 0.0023381 Eh/α predicted -0.3231185E-04 ( -28.72%) displ. norm : 0.2474120 α lambda -0.6522449E-04 maximum displ.: 0.0958034 α in ANC's #1, #4, #10, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -174.4652413 -0.174465E+03 0.195E-02 1.36 0.0 T 2 -174.4652352 0.611050E-05 0.222E-02 1.37 1.0 T 3 -174.4652426 -0.745477E-05 0.148E-02 1.36 1.0 T 4 -174.4652417 0.946024E-06 0.115E-02 1.36 1.0 T 5 -174.4652438 -0.215073E-05 0.360E-03 1.36 2.3 T 6 -174.4652440 -0.210643E-06 0.856E-04 1.36 9.8 T 7 -174.4652441 -0.381709E-07 0.426E-04 1.36 19.6 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.107 sec * total energy : -172.2674057 Eh change -0.4565199E-04 Eh gradient norm : 0.0023813 Eh/α predicted -0.3461961E-04 ( -24.17%) displ. norm : 0.2627350 α lambda -0.5262851E-04 maximum displ.: 0.0990704 α in ANC's #1, #4, #19, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -174.4655838 -0.174466E+03 0.202E-02 1.36 0.0 T 2 -174.4655824 0.139057E-05 0.185E-02 1.36 1.0 T 3 -174.4655840 -0.158809E-05 0.141E-02 1.36 1.0 T 4 -174.4655848 -0.811713E-06 0.667E-03 1.36 1.3 T 5 -174.4655852 -0.414133E-06 0.207E-03 1.36 4.0 T 6 -174.4655854 -0.123434E-06 0.100E-03 1.36 8.4 T 7 -174.4655854 -0.466693E-08 0.447E-04 1.36 18.7 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.107 sec * total energy : -172.2674452 Eh change -0.3954303E-04 Eh gradient norm : 0.0025370 Eh/α predicted -0.2813138E-04 ( -28.86%) displ. norm : 0.2850980 α lambda -0.5773662E-04 maximum displ.: 0.1235778 α in ANC's #1, #4, #19, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -174.4660924 -0.174466E+03 0.211E-02 1.35 0.0 T 2 -174.4660919 0.538309E-06 0.188E-02 1.36 1.0 T 3 -174.4660925 -0.550504E-06 0.159E-02 1.36 1.0 T 4 -174.4660932 -0.782570E-06 0.229E-03 1.35 3.7 T 5 -174.4660931 0.114255E-06 0.371E-03 1.36 2.3 T 6 -174.4660937 -0.536445E-06 0.658E-04 1.36 12.7 T 7 -174.4660937 -0.204008E-07 0.411E-04 1.36 20.3 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.107 sec * total energy : -172.2674888 Eh change -0.4356152E-04 Eh gradient norm : 0.0019783 Eh/α predicted -0.3122020E-04 ( -28.33%) displ. norm : 0.4163941 α lambda -0.4912661E-04 maximum displ.: 0.1936311 α in ANC's #1, #4, #19, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -174.4653278 -0.174465E+03 0.311E-02 1.35 0.0 T 2 -174.4653243 0.354495E-05 0.315E-02 1.35 1.0 T 3 -174.4653274 -0.314796E-05 0.241E-02 1.35 1.0 T 4 -174.4653295 -0.203914E-05 0.109E-02 1.35 1.0 T 5 -174.4653307 -0.120747E-05 0.147E-03 1.35 5.7 T 6 -174.4653308 -0.116954E-06 0.136E-03 1.35 6.2 T 7 -174.4653308 -0.210934E-07 0.722E-04 1.35 11.6 T 8 -174.4653308 -0.330252E-08 0.342E-04 1.35 24.5 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.107 sec * total energy : -172.2675325 Eh change -0.4373638E-04 Eh gradient norm : 0.0017143 Eh/α predicted -0.2645723E-04 ( -39.51%) displ. norm : 0.1172697 α lambda -0.2558795E-04 maximum displ.: 0.0542966 α in ANC's #1, #4, #24, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -174.4676265 -0.174468E+03 0.889E-03 1.35 0.0 T 2 -174.4676262 0.265422E-06 0.874E-03 1.35 1.0 T 3 -174.4676269 -0.628255E-06 0.777E-03 1.35 1.1 T 4 -174.4676270 -0.922755E-07 0.481E-03 1.35 1.7 T 5 -174.4676273 -0.309438E-06 0.190E-03 1.35 4.4 T 6 -174.4676274 -0.741340E-07 0.565E-04 1.35 14.8 T 7 -174.4676274 -0.189138E-08 0.423E-04 1.35 19.8 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.107 sec * total energy : -172.2675521 Eh change -0.1956191E-04 Eh gradient norm : 0.0023447 Eh/α predicted -0.1287253E-04 ( -34.20%) displ. norm : 0.1316366 α lambda -0.3592450E-04 maximum displ.: 0.0725779 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -174.4665739 -0.174467E+03 0.104E-02 1.35 0.0 T 2 -174.4665740 -0.102447E-06 0.796E-03 1.35 1.1 T 3 -174.4665734 0.552468E-06 0.109E-02 1.35 1.0 T 4 -174.4665742 -0.797013E-06 0.351E-03 1.35 2.4 T 5 -174.4665744 -0.168264E-06 0.171E-03 1.35 4.9 T 6 -174.4665744 -0.260158E-07 0.412E-04 1.35 20.3 T 7 -174.4665744 -0.710287E-09 0.286E-04 1.35 29.2 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.107 sec * total energy : -172.2675798 Eh change -0.2765741E-04 Eh gradient norm : 0.0016675 Eh/α predicted -0.1827924E-04 ( -33.91%) displ. norm : 0.2571171 α lambda -0.3571377E-04 maximum displ.: 0.1441458 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -174.4648997 -0.174465E+03 0.199E-02 1.36 0.0 T 2 -174.4648973 0.235508E-05 0.212E-02 1.36 1.0 T 3 -174.4649006 -0.325548E-05 0.126E-02 1.36 1.0 T 4 -174.4649007 -0.154946E-06 0.832E-03 1.36 1.0 T 5 -174.4649014 -0.697017E-06 0.135E-03 1.36 6.2 T 6 -174.4649014 -0.210107E-07 0.107E-03 1.36 7.8 T 7 -174.4649014 -0.718450E-08 0.469E-04 1.36 17.8 T 8 -174.4649014 -0.263393E-08 0.170E-04 1.36 49.1 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.107 sec * total energy : -172.2676117 Eh change -0.3197438E-04 Eh gradient norm : 0.0022552 Eh/α predicted -0.1838323E-04 ( -42.51%) displ. norm : 0.0931607 α lambda -0.2018831E-04 maximum displ.: 0.0550504 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -174.4652007 -0.174465E+03 0.705E-03 1.36 0.0 T 2 -174.4651994 0.130259E-05 0.107E-02 1.36 1.0 T 3 -174.4652013 -0.195104E-05 0.375E-03 1.36 2.2 T 4 -174.4652013 0.322927E-07 0.337E-03 1.36 2.5 T 5 -174.4652013 -0.495311E-07 0.137E-03 1.36 6.1 T 6 -174.4652014 -0.275415E-07 0.329E-04 1.36 25.4 T 7 -174.4652014 -0.303629E-08 0.262E-04 1.36 32.0 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.107 sec * total energy : -172.2676297 Eh change -0.1792569E-04 Eh gradient norm : 0.0017333 Eh/α predicted -0.1018268E-04 ( -43.20%) displ. norm : 0.3577122 α lambda -0.5149208E-04 maximum displ.: 0.2120602 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -174.4663963 -0.174466E+03 0.295E-02 1.35 0.0 T 2 -174.4663746 0.216671E-04 0.503E-02 1.36 1.0 T 3 -174.4664090 -0.343970E-04 0.134E-02 1.36 1.0 T 4 -174.4664090 0.500858E-07 0.110E-02 1.36 1.0 T 5 -174.4664092 -0.200173E-06 0.672E-03 1.36 1.2 T 6 -174.4664097 -0.569318E-06 0.172E-03 1.36 4.9 T 7 -174.4664098 -0.378228E-07 0.727E-04 1.36 11.5 T 8 -174.4664098 -0.711054E-09 0.382E-04 1.36 21.9 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.107 sec * total energy : -172.2676784 Eh change -0.4878698E-04 Eh gradient norm : 0.0020322 Eh/α predicted -0.2721513E-04 ( -44.22%) displ. norm : 0.2014429 α lambda -0.2590284E-04 maximum displ.: 0.1234991 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -174.4659476 -0.174466E+03 0.156E-02 1.35 0.0 T 2 -174.4659449 0.275744E-05 0.241E-02 1.36 1.0 T 3 -174.4659490 -0.415735E-05 0.719E-03 1.35 1.2 T 4 -174.4659484 0.673638E-06 0.672E-03 1.35 1.2 T 5 -174.4659491 -0.758885E-06 0.334E-03 1.35 2.5 T 6 -174.4659493 -0.132323E-06 0.787E-04 1.35 10.6 T 7 -174.4659493 -0.783859E-08 0.279E-04 1.35 29.9 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.107 sec * total energy : -172.2677013 Eh change -0.2284668E-04 Eh gradient norm : 0.0019410 Eh/α predicted -0.1347791E-04 ( -41.01%) displ. norm : 0.3956689 α lambda -0.4022755E-04 maximum displ.: 0.2408239 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -174.4653066 -0.174465E+03 0.315E-02 1.35 0.0 T 2 -174.4652877 0.189450E-04 0.558E-02 1.35 1.0 T 3 -174.4653124 -0.246650E-04 0.137E-02 1.35 1.0 T 4 -174.4653111 0.125891E-05 0.158E-02 1.35 1.0 T 5 -174.4653129 -0.179544E-05 0.352E-03 1.35 2.4 T 6 -174.4653131 -0.252114E-06 0.997E-04 1.35 8.4 T 7 -174.4653131 -0.378753E-08 0.787E-04 1.35 10.6 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.107 sec * total energy : -172.2677469 Eh change -0.4562773E-04 Eh gradient norm : 0.0013863 Eh/α predicted -0.2151709E-04 ( -52.84%) displ. norm : 0.3467694 α lambda -0.2655562E-04 maximum displ.: 0.2155603 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -174.4650288 -0.174465E+03 0.252E-02 1.35 0.0 T 2 -174.4650137 0.150118E-04 0.452E-02 1.35 1.0 T 3 -174.4650325 -0.187196E-04 0.115E-02 1.35 1.0 T 4 -174.4650318 0.658953E-06 0.131E-02 1.35 1.0 T 5 -174.4650328 -0.966847E-06 0.185E-03 1.35 4.5 T 6 -174.4650329 -0.101956E-06 0.590E-04 1.35 14.2 T 7 -174.4650329 0.998654E-09 0.590E-04 1.35 14.2 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.107 sec * total energy : -172.2677765 Eh change -0.2954760E-04 Eh gradient norm : 0.0013083 Eh/α predicted -0.1398998E-04 ( -52.65%) displ. norm : 0.2945102 α lambda -0.1810124E-04 maximum displ.: 0.1850416 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -174.4652587 -0.174465E+03 0.207E-02 1.35 0.0 T 2 -174.4652495 0.919420E-05 0.354E-02 1.35 1.0 T 3 -174.4652609 -0.113704E-04 0.101E-02 1.35 1.0 T 4 -174.4652605 0.381360E-06 0.117E-02 1.35 1.0 T 5 -174.4652612 -0.655103E-06 0.150E-03 1.35 5.6 T 6 -174.4652612 -0.574713E-07 0.567E-04 1.35 14.7 T 7 -174.4652612 -0.231847E-08 0.494E-04 1.35 16.9 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.107 sec * total energy : -172.2677973 Eh change -0.2085124E-04 Eh gradient norm : 0.0010568 Eh/α predicted -0.9404197E-05 ( -54.90%) displ. norm : 0.3449189 α lambda -0.1835931E-04 maximum displ.: 0.2175934 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -174.4649998 -0.174465E+03 0.236E-02 1.35 0.0 T 2 -174.4649910 0.874529E-05 0.364E-02 1.35 1.0 T 3 -174.4650019 -0.108838E-04 0.126E-02 1.35 1.0 T 4 -174.4650017 0.252074E-06 0.126E-02 1.35 1.0 T 5 -174.4650024 -0.776260E-06 0.220E-03 1.35 3.8 T 6 -174.4650025 -0.944792E-07 0.739E-04 1.35 11.3 T 7 -174.4650025 -0.373103E-08 0.557E-04 1.35 15.0 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.107 sec * total energy : -172.2678178 Eh change -0.2047443E-04 Eh gradient norm : 0.0010976 Eh/α predicted -0.9666041E-05 ( -52.79%) displ. norm : 0.3396431 α lambda -0.1775221E-04 maximum displ.: 0.2169418 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -174.4656503 -0.174466E+03 0.230E-02 1.35 0.0 T 2 -174.4656449 0.535129E-05 0.324E-02 1.35 1.0 T 3 -174.4656517 -0.672144E-05 0.120E-02 1.35 1.0 T 4 -174.4656509 0.738795E-06 0.136E-02 1.35 1.0 T 5 -174.4656522 -0.130857E-05 0.126E-03 1.35 6.6 T 6 -174.4656523 -0.371773E-07 0.625E-04 1.35 13.4 T 7 -174.4656523 -0.473196E-08 0.609E-04 1.35 13.7 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.107 sec * total energy : -172.2678370 Eh change -0.1923970E-04 Eh gradient norm : 0.0010742 Eh/α predicted -0.9333681E-05 ( -51.49%) displ. norm : 0.3720565 α lambda -0.1620819E-04 maximum displ.: 0.2340094 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -174.4651052 -0.174465E+03 0.259E-02 1.34 0.0 T 2 -174.4650995 0.571184E-05 0.349E-02 1.35 1.0 T 3 -174.4651070 -0.752099E-05 0.133E-02 1.34 1.0 T 4 -174.4651057 0.138900E-05 0.104E-02 1.34 1.0 T 5 -174.4651076 -0.198153E-05 0.175E-03 1.34 4.8 T 6 -174.4651077 -0.157184E-07 0.945E-04 1.34 8.9 T 7 -174.4651077 -0.181510E-07 0.442E-04 1.34 18.9 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.107 sec * total energy : -172.2678534 Eh change -0.1642103E-04 Eh gradient norm : 0.0013953 Eh/α predicted -0.8607452E-05 ( -47.58%) displ. norm : 0.2938961 α lambda -0.1639107E-04 maximum displ.: 0.1860043 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -174.4664652 -0.174466E+03 0.202E-02 1.34 0.0 T 2 -174.4664612 0.401969E-05 0.276E-02 1.34 1.0 T 3 -174.4664670 -0.582440E-05 0.995E-03 1.34 1.0 T 4 -174.4664665 0.495687E-06 0.537E-03 1.34 1.6 T 5 -174.4664672 -0.655102E-06 0.248E-03 1.34 3.4 T 6 -174.4664673 -0.114336E-06 0.963E-04 1.34 8.7 T 7 -174.4664673 -0.500739E-08 0.341E-04 1.34 24.5 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.107 sec * total energy : -172.2678684 Eh change -0.1497376E-04 Eh gradient norm : 0.0009919 Eh/α predicted -0.8514152E-05 ( -43.14%) displ. norm : 0.2769452 α lambda -0.1065812E-04 maximum displ.: 0.1742471 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -174.4651472 -0.174465E+03 0.211E-02 1.33 0.0 T 2 -174.4651414 0.574729E-05 0.299E-02 1.34 1.0 T 3 -174.4651500 -0.854785E-05 0.104E-02 1.34 1.0 T 4 -174.4651495 0.488506E-06 0.889E-03 1.33 1.0 T 5 -174.4651502 -0.706418E-06 0.273E-03 1.33 3.1 T 6 -174.4651502 -0.684102E-07 0.930E-04 1.34 9.0 T 7 -174.4651502 -0.726118E-08 0.381E-04 1.34 22.0 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.107 sec * total energy : -172.2678773 Eh change -0.8833967E-05 Eh gradient norm : 0.0012293 Eh/α predicted -0.5513464E-05 ( -37.59%) displ. norm : 0.0788924 α lambda -0.9576673E-05 maximum displ.: 0.0385234 α in ANC's #10, #1, #9, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -174.4663136 -0.174466E+03 0.768E-03 1.33 0.0 T 2 -174.4663126 0.959147E-06 0.114E-02 1.33 1.0 T 3 -174.4663144 -0.178113E-05 0.381E-03 1.33 2.2 T 4 -174.4663144 0.379760E-07 0.308E-03 1.33 2.7 T 5 -174.4663144 -0.600414E-07 0.176E-03 1.33 4.8 T 6 -174.4663145 -0.270296E-07 0.537E-04 1.33 15.6 T 7 -174.4663145 -0.283856E-08 0.209E-04 1.33 40.0 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.107 sec * total energy : -172.2678846 Eh change -0.7358835E-05 Eh gradient norm : 0.0013282 Eh/α predicted -0.4805561E-05 ( -34.70%) displ. norm : 0.0782328 α lambda -0.8325347E-05 maximum displ.: 0.0402752 α in ANC's #1, #10, #21, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -174.4657815 -0.174466E+03 0.823E-03 1.33 0.0 T 2 -174.4657805 0.101745E-05 0.148E-02 1.33 1.0 T 3 -174.4657819 -0.142885E-05 0.316E-03 1.33 2.6 T 4 -174.4657816 0.253851E-06 0.313E-03 1.33 2.7 T 5 -174.4657819 -0.273679E-06 0.157E-03 1.33 5.3 T 6 -174.4657819 -0.178439E-07 0.504E-04 1.33 16.6 T 7 -174.4657819 -0.940062E-08 0.169E-04 1.33 49.5 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.107 sec * total energy : -172.2678919 Eh change -0.7325732E-05 Eh gradient norm : 0.0009261 Eh/α predicted -0.4176977E-05 ( -42.98%) displ. norm : 0.0855435 α lambda -0.7414997E-05 maximum displ.: 0.0472811 α in ANC's #1, #10, #21, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -174.4657582 -0.174466E+03 0.879E-03 1.33 0.0 T 2 -174.4657566 0.156540E-05 0.168E-02 1.33 1.0 T 3 -174.4657586 -0.197627E-05 0.340E-03 1.33 2.5 T 4 -174.4657584 0.149154E-06 0.453E-03 1.33 1.8 T 5 -174.4657586 -0.178283E-06 0.570E-04 1.33 14.7 T 6 -174.4657586 -0.888312E-08 0.208E-04 1.33 40.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.108 sec * total energy : -172.2678988 Eh change -0.6823054E-05 Eh gradient norm : 0.0008572 Eh/α predicted -0.3723227E-05 ( -45.43%) displ. norm : 0.0932836 α lambda -0.5934161E-05 maximum displ.: 0.0554265 α in ANC's #1, #10, #21, ... * RMSD in coord.: 0.4593185 α energy gain -0.9143361E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0045553867317383E-002 Lowest eigenvalues of input Hessian 0.010000 0.010045 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010076 0.010113 0.010176 0.010219 0.010228 0.010254 0.010419 0.010452 0.010620 0.010682 Highest eigenvalues 1.480285 1.494882 1.501770 1.514630 1.526026 1.993026 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -174.4654755 -0.174465E+03 0.993E-03 1.33 0.0 T 2 -174.4654723 0.320008E-05 0.208E-02 1.33 1.0 T 3 -174.4654762 -0.388606E-05 0.381E-03 1.33 2.2 T 4 -174.4654761 0.756122E-07 0.482E-03 1.33 1.7 T 5 -174.4654762 -0.993338E-07 0.639E-04 1.33 13.1 T 6 -174.4654762 -0.114760E-07 0.340E-04 1.33 24.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.107 sec * total energy : -172.2679049 Eh change -0.6095843E-05 Eh gradient norm : 0.0006684 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0181297 α lambda -0.3233685E-05 maximum displ.: 0.0066376 α in ANC's #12, #10, #21, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -174.4659701 -0.174466E+03 0.308E-03 1.33 0.0 T 2 -174.4659701 0.418331E-07 0.376E-03 1.33 2.2 T 3 -174.4659702 -0.866136E-07 0.192E-03 1.33 4.4 T 4 -174.4659702 0.207075E-08 0.152E-03 1.33 5.5 T 5 -174.4659702 -0.164591E-07 0.425E-04 1.33 19.7 T 6 -174.4659702 -0.327552E-08 0.158E-04 1.33 53.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.107 sec * total energy : -172.2679078 Eh change -0.2894853E-05 Eh gradient norm : 0.0003742 Eh/α predicted -0.1624544E-05 ( -43.88%) displ. norm : 0.0348032 α lambda -0.3318884E-05 maximum displ.: 0.0101490 α in ANC's #12, #10, #31, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 122 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0627473 Eh -39.3746 kcal/mol total RMSD : 2.5690194 a0 1.3595 Å total power (kW/mol): -1.3503535 (step) -4.1763 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 39.447 sec optimizer setup ... 0 min, 0.001 sec ( 0.004%) model hessian ... 0 min, 2.238 sec ( 5.673%) ANC generation ... 0 min, 0.121 sec ( 0.306%) coordinate transformation ... 0 min, 0.014 sec ( 0.035%) single point calculation ... 0 min, 36.843 sec ( 93.397%) optimization log ... 0 min, 0.101 sec ( 0.255%) hessian update ... 0 min, 0.017 sec ( 0.044%) rational function ... 0 min, 0.073 sec ( 0.185%) ================ final structure: ================ 143 xtb: 6.5.1 (b24c23e) N -2.96100324410901 -3.71757067134316 1.94872532055942 C -3.03086641542285 -4.84576504445634 1.05141977526366 C -2.34739761381349 -6.02297785787539 1.74367022460102 N -2.97373382370410 -6.20748042520511 3.05526845927307 C -4.13910570986738 -7.08244235814646 2.95898160926938 C -5.23070084006751 -6.60583413738982 3.91959441639694 N -5.63909331689410 -5.27820594250056 3.51439673959624 Mo -3.80804332661691 -4.12995286184582 3.77832692151372 N -2.34538826437816 -4.56957029490063 5.01768246797203 C -1.29170229194351 -5.45439122003568 4.58627274059350 C -2.00051020317620 -6.69572030391448 4.03029654860941 H -0.58647637455439 -5.72936145935051 5.37663490792144 H -0.71391439151796 -4.97489844548500 3.78620761461757 H -2.54531572114335 -7.16045522324019 4.85386642802411 H -1.30747044532600 -7.42415202497723 3.58527376284961 H -6.03344969229058 -7.34630116698727 3.88180279998173 H -4.82201553121809 -6.62561707625244 4.94798804290895 H -4.54754586375337 -7.01994633267303 1.94665038458714 H -3.86948703427699 -8.12866581168993 3.16238731467730 H -2.55645926082772 -4.64207205670872 0.08933300399119 H -4.08608587014032 -5.11868811171775 0.85771881054913 H -1.29662253211455 -5.76330939027951 1.88775580370117 H -2.40181238208482 -6.94123916677121 1.14310816466289 C 0.98708239411644 -2.68029490830727 -3.47326517100047 C -0.01074006637844 -2.19231968937229 -2.42996057411516 C -0.91743015276080 -3.33959282120231 -1.95990314951382 N -1.96162612801452 -3.01129560368462 -1.00504935731320 C -3.00216082239298 -2.14796318315617 -1.52036874576899 C -4.17756944775685 -2.16434498398148 -0.54930607428361 C -3.71936816342640 -1.62977333162312 0.80213317804890 C -2.53273351043685 -2.43861907717670 1.39621928223247 C -1.93637985595236 -1.62750869969830 2.58676168975267 C -1.65282821398691 -0.13156474682851 2.34079264055427 C -0.42130402891317 0.18084875038864 3.18910666015462 C 0.42428780876360 -1.07509744154408 3.02091201366512 C -0.60621024524759 -2.19951721235100 3.13218246281690 C -1.45756229076221 -2.56188984646627 0.28213302251070 C -10.89566138884157 -2.66584759875709 7.96204019588082 C -10.59194721018955 -3.57123264013701 6.77411220827424 C -9.10021638807230 -3.89666797354504 6.68854738817843 N -8.76107423129138 -4.58514834970941 5.45829428788263 C -9.33052144134907 -5.92826158392661 5.39702057198041 C -8.50390579129123 -6.86336282657144 4.51340642904808 C -7.96803067902528 -6.11889764723659 3.29292214697811 C -7.05111930056495 -4.91556970530604 3.68928124773034 C -7.44471649196673 -3.69741914273122 2.76741008193658 C -8.97411998640844 -3.54891447056309 2.55930540561323 C -9.28509763782067 -2.05495113061761 2.49503980591849 C -8.32482742178605 -1.49409141111112 3.52558250492257 C -7.02994268788938 -2.22264562047416 3.17469995899269 C -7.34021015498870 -4.56739544520098 5.16900797170924 C -2.56937367130393 -9.76107548804635 9.02353007029745 C -2.76290150900424 -8.25871369099382 8.85547923406375 C -3.27949656422927 -7.92975452051257 7.44657676013528 N -3.54668825512421 -6.53096648233469 7.14272955643328 C -4.72441047791559 -6.02048392924717 7.82985501304116 C -4.77039694327207 -4.49220148952438 7.76360695451436 C -4.06379852786004 -3.96986545896292 6.52134585960806 C -2.57545281218534 -4.37346043390735 6.44238303108160 C -1.68293606451527 -3.20460505081720 6.94702580476078 C -2.01370310700380 -2.59076868755403 8.31024233337410 C -0.83846959547036 -1.64193827015091 8.54972532247029 C 0.38007083956885 -2.34307293557848 7.92404286849760 C -0.18400050245626 -3.50366880203618 7.08605905143457 C -2.40083091902289 -5.64970020541973 7.30744066171058 H 1.63222999332319 -1.86505062416391 -3.79214534200674 H 0.46664838191949 -3.06925877145310 -4.34570746518284 H 1.60951957658263 -3.47271405059740 -3.06329097304108 H -0.62346055148558 -1.39645778445350 -2.85801753050381 H 0.53129599731228 -1.78077641509520 -1.57623695883777 H -1.41414288461047 -3.77786897655709 -2.83116282258419 H -0.29659813957196 -4.11825359845267 -1.50417165140664 H -2.65922022412484 -1.10544313875627 -1.64677443145540 H -3.31206898293581 -2.52948342402664 -2.49648755102237 H -4.98523531520456 -1.54010563073236 -0.93947423884558 H -4.54999421195120 -3.18363972366447 -0.44837973338363 H -3.41585554549726 -0.59114265059556 0.66462706957564 H -4.54616450599926 -1.63662701565923 1.51864309415426 H -2.69015868606129 -1.71221463154434 3.38231377112925 H -1.41349661561362 0.06002687542560 1.29368429178960 H -2.50588931687878 0.49087972299858 2.61143940632355 H 0.08863009264773 1.08624112995685 2.86272090604999 H -0.70798817095005 0.29998333352703 4.23525336623701 H 0.88635648923807 -1.07758814526826 2.03263009598736 H 1.21171539108543 -1.15802227964815 3.76801307109479 H -0.73989485439137 -2.47527950686202 4.17782908908445 H -0.29438462529972 -3.09176750547794 2.59517652506380 H -0.69549522207101 -3.28003457532403 0.59066068822272 H -0.97806570288793 -1.57618260336395 0.18717747193316 H -10.58724976542359 -3.14098082169830 8.89093672458159 H -10.36368157550432 -1.72135112263535 7.86790574667003 H -11.96113801567222 -2.45863410284164 8.01662751236045 H -11.16504424461617 -4.49462221715492 6.86616273514015 H -10.89028417940878 -3.08026532477842 5.84624580053762 H -8.80028564517278 -4.48347831413182 7.57959090425880 H -8.53408557103845 -2.95990942831094 6.70821274385573 H -10.34469009269415 -5.84148113922828 4.99123820650362 H -9.40913667810988 -6.36749353054373 6.40670433737213 H -7.68733366710227 -7.28430891662715 5.10294508736824 H -9.13485524064016 -7.69398767862162 4.18981935425441 H -7.42017760958771 -6.79307620163818 2.63203559631650 H -8.82759151768653 -5.77893919824730 2.72705204684275 H -6.97297496557316 -3.91577949688202 1.79764926892725 H -9.32117203908669 -4.05763072277153 1.65955137187820 H -9.48290951282318 -3.94780654312486 3.43460216073602 H -9.05404157480638 -1.64681853195824 1.50840585809354 H -10.32974479256869 -1.84641964980005 2.72120243891187 H -8.63824527801058 -1.77178552936633 4.53144053636427 H -8.20128825136293 -0.41214300827092 3.47869407135680 H -4.96337250645325 -3.08567958925594 2.94220310228509 H -6.64751952462000 -1.75993687244295 2.23636465853387 H -6.78775302892205 -5.26888646460884 5.81954043322930 H -6.96076022959041 -3.56353177583100 5.34963825023489 H -3.51320788157094 -10.28427507230850 8.88652621117013 H -2.19237322850987 -9.98514239674249 10.01828493407754 H -1.85806931903671 -10.13822849618967 8.29194919106055 H -3.47048171449920 -7.90077856940171 9.60569261729348 H -1.81217994402681 -7.74789611292850 9.02048880213146 H -2.54171717540656 -8.28912944055853 6.72089071709106 H -4.21254337033639 -8.47459266769466 7.26934703315553 H -4.75829084197999 -6.33532151599661 8.88482561163783 H -5.60251544567027 -6.45335182271159 7.33368843791539 H -4.29879641400623 -4.06885709734416 8.65141015125131 H -5.80950757711883 -4.15646539127243 7.76494656873698 H -4.52437705171295 -4.41104635069645 5.61217592779343 H -4.17022494714440 -2.88533881813301 6.47858970429479 H -1.81205696637110 -2.41080475268398 6.19723512125546 H -2.02699276201167 -3.35917244885641 9.08444726071756 H -2.96762240322932 -2.06658410290439 8.31280729169238 H -1.03170964415770 -0.69576098979825 8.04278433555168 H -0.69430658534587 -1.43169600182381 9.60827704566687 H 1.05515693437118 -2.71782322530454 8.69230606185159 H 0.94223842717631 -1.64910146705801 7.30082793269505 H -0.04497083497849 -4.44426372928513 7.61930993872427 H 0.30948307340081 -3.58346556130869 6.11923484902050 H -2.27063635948645 -5.35202009505364 8.35788311140626 H -1.51131789543400 -6.20623370139541 7.01449774355899 N -5.05458006929291 -0.79459891345038 6.51315808252777 H -5.39079296517853 -1.28217686334267 5.67635455688298 H -4.53191322986938 0.01008106981540 6.18616329126203 H -5.87509750144438 -0.42537769238128 6.97962926734728 N -4.95494868854384 -2.70818335076781 3.93294951585787 N -6.03087068474260 -2.04669508158162 4.19038372533387 Bond Distances (Angstroems) --------------------------- N1-C2=1.4432 N1-Mo8=2.0579 N1-C31=1.4575 C2-N1=1.4432 C2-C3=1.5271 C2-H20=1.0919 C2-H21=1.1070 C3-C2=1.5271 C3-N4=1.4651 C3-H22=1.0919 C3-H23=1.0986 N4-C3=1.4651 N4-C5=1.4605 N4-Mo8=2.3527 N4-C11=1.4616 C5-N4=1.4605 C5-C6=1.5302 C5-H18=1.0934 C5-H19=1.0994 C6-C5=1.5302 C6-N7=1.4469 C6-Mo8=2.8590 C6-H16=1.0928 C6-H17=1.1068 N7-C6=1.4469 N7-Mo8=2.1774 N7-C45=1.4683 Mo8-N1=2.0579 Mo8-N4=2.3527 Mo8-C6=2.8590 Mo8-N7=2.1774 Mo8-N9=1.9669 Mo8-C58=2.7596 Mo8-H110=1.7676 Mo8-H125=1.9888 Mo8-N142=1.8332 N9-Mo8=1.9669 N9-C10=1.4420 N9-C59=1.4564 C10-N9=1.4420 C10-C11=1.5338 C10-H12=1.0944 C10-H13=1.0972 C11-N4=1.4616 C11-C10=1.5338 C11-H14=1.0914 C11-H15=1.0995 H12-C10=1.0944 H13-C10=1.0972 H14-C11=1.0914 H15-C11=1.0995 H16-C6=1.0928 H17-C6=1.1068 H18-C5=1.0934 H19-C5=1.0994 H20-C2=1.0919 H21-C2=1.1070 H22-C3=1.0919 H23-C3=1.0986 C24-C25=1.5239 C24-H66=1.0874 C24-H67=1.0878 C24-H68=1.0879 C25-C24=1.5239 C25-C26=1.5360 C25-H69=1.0918 C25-H70=1.0918 C26-C25=1.5360 C26-N27=1.4525 C26-H71=1.0945 C26-H72=1.0952 N27-C26=1.4525 N27-C28=1.4469 N27-C37=1.4536 C28-N27=1.4469 C28-C29=1.5247 C28-H73=1.1047 C28-H74=1.0929 C29-C28=1.5247 C29-C30=1.5238 C29-H75=1.0928 C29-H76=1.0899 C30-C29=1.5238 C30-C31=1.5541 C30-H77=1.0908 C30-H78=1.0941 C31-N1=1.4575 C31-C30=1.5541 C31-C32=1.5591 C31-C37=1.5532 C32-C31=1.5591 C32-C33=1.5423 C32-C36=1.5473 C32-H79=1.0992 C33-C32=1.5423 C33-C34=1.5277 C33-H80=1.0911 C33-H81=1.0901 C34-C33=1.5277 C34-C35=1.5234 C34-H82=1.0892 C34-H83=1.0912 C35-C34=1.5234 C35-C36=1.5293 C35-H84=1.0910 C35-H85=1.0886 C36-C32=1.5473 C36-C35=1.5293 C36-H86=1.0896 C36-H87=1.0871 C37-N27=1.4536 C37-C31=1.5532 C37-H88=1.0916 C37-H89=1.1003 C38-C39=1.5242 C38-H90=1.0880 C38-H91=1.0881 C38-H92=1.0868 C39-C38=1.5242 C39-C40=1.5292 C39-H93=1.0907 C39-H94=1.0913 C40-C39=1.5292 C40-N41=1.4500 C40-H95=1.1083 C40-H96=1.0947 N41-C40=1.4500 N41-C42=1.4601 N41-C51=1.4501 C42-N41=1.4601 C42-C43=1.5292 C42-H97=1.0958 C42-H98=1.1039 C43-C42=1.5292 C43-C44=1.5268 C43-H99=1.0916 C43-H100=1.0921 C44-C43=1.5268 C44-C45=1.5639 C44-H101=1.0915 C44-H102=1.0838 C45-N7=1.4683 C45-C44=1.5639 C45-C46=1.5775 C45-C51=1.5474 C46-C45=1.5775 C46-C47=1.5506 C46-C50=1.5852 C46-H103=1.1003 C47-C46=1.5506 C47-C48=1.5273 C47-H104=1.0903 C47-H105=1.0882 C48-C47=1.5273 C48-C49=1.5161 C48-H106=1.0924 C48-H107=1.0890 C49-C48=1.5161 C49-C50=1.5266 C49-H108=1.0895 C49-H109=1.0900 C50-C46=1.5852 C50-C49=1.5266 C50-H111=1.1139 C50-N143=1.4355 C51-N41=1.4501 C51-C45=1.5474 C51-H112=1.1048 C51-H113=1.0883 C52-C53=1.5241 C52-H114=1.0878 C52-H115=1.0871 C52-H116=1.0878 C53-C52=1.5241 C53-C54=1.5363 C53-H117=1.0916 C53-H118=1.0918 C54-C53=1.5363 C54-N55=1.4561 C54-H119=1.0955 C54-H120=1.0949 N55-C54=1.4561 N55-C56=1.4559 N55-C65=1.4549 C56-N55=1.4559 C56-C57=1.5304 C56-H121=1.1015 C56-H122=1.0976 C57-C56=1.5304 C57-C58=1.5216 C57-H123=1.0908 C57-H124=1.0920 C58-Mo8=2.7596 C58-C57=1.5216 C58-C59=1.5441 C58-H125=1.1106 C58-H126=1.0906 C59-N9=1.4564 C59-C58=1.5441 C59-C60=1.5548 C59-C65=1.5516 C60-C59=1.5548 C60-C61=1.5312 C60-C64=1.5348 C60-H127=1.0995 C61-C60=1.5312 C61-C62=1.5293 C61-H128=1.0909 C61-H129=1.0885 C62-C61=1.5293 C62-C63=1.5388 C62-H130=1.0907 C62-H131=1.0888 C63-C62=1.5388 C63-C64=1.5386 C63-H132=1.0892 C63-H133=1.0890 C64-C60=1.5348 C64-C63=1.5386 C64-H134=1.0901 C64-H135=1.0884 C65-N55=1.4549 C65-C59=1.5516 C65-H136=1.0995 C65-H137=1.0894 H66-C24=1.0874 H67-C24=1.0878 H68-C24=1.0879 H69-C25=1.0918 H70-C25=1.0918 H71-C26=1.0945 H72-C26=1.0952 H73-C28=1.1047 H74-C28=1.0929 H75-C29=1.0928 H76-C29=1.0899 H77-C30=1.0908 H78-C30=1.0941 H79-C32=1.0992 H80-C33=1.0911 H81-C33=1.0901 H82-C34=1.0892 H83-C34=1.0912 H84-C35=1.0910 H85-C35=1.0886 H86-C36=1.0896 H87-C36=1.0871 H88-C37=1.0916 H89-C37=1.1003 H90-C38=1.0880 H91-C38=1.0881 H92-C38=1.0868 H93-C39=1.0907 H94-C39=1.0913 H95-C40=1.1083 H96-C40=1.0947 H97-C42=1.0958 H98-C42=1.1039 H99-C43=1.0916 H100-C43=1.0921 H101-C44=1.0915 H102-C44=1.0838 H103-C46=1.1003 H104-C47=1.0903 H105-C47=1.0882 H106-C48=1.0924 H107-C48=1.0890 H108-C49=1.0895 H109-C49=1.0900 H110-Mo8=1.7676 H110-N142=1.0603 H111-C50=1.1139 H112-C51=1.1048 H113-C51=1.0883 H114-C52=1.0878 H115-C52=1.0871 H116-C52=1.0878 H117-C53=1.0916 H118-C53=1.0918 H119-C54=1.0955 H120-C54=1.0949 H121-C56=1.1015 H122-C56=1.0976 H123-C57=1.0908 H124-C57=1.0920 H125-Mo8=1.9888 H125-C58=1.1106 H126-C58=1.0906 H127-C60=1.0995 H128-C61=1.0909 H129-C61=1.0885 H130-C62=1.0907 H131-C62=1.0888 H132-C63=1.0892 H133-C63=1.0890 H134-C64=1.0901 H135-C64=1.0884 H136-C65=1.0995 H137-C65=1.0894 N138-H139=1.0252 N138-H140=1.0137 N138-H141=1.0135 H139-N138=1.0252 H140-N138=1.0137 H141-N138=1.0135 N142-Mo8=1.8332 N142-H110=1.0603 N142-N143=1.2890 N143-C50=1.4355 N143-N142=1.2890 C H Rav=1.0934 sigma=0.0060 Rmin=1.0838 Rmax=1.1139 83 C C Rav=1.5378 sigma=0.0154 Rmin=1.5161 Rmax=1.5852 39 N H Rav=1.0282 sigma=0.0191 Rmin=1.0135 Rmax=1.0603 4 N C Rav=1.4535 sigma=0.0080 Rmin=1.4355 Rmax=1.4683 19 N N Rav=1.2890 sigma=0.0000 Rmin=1.2890 Rmax=1.2890 1 Mo H Rav=1.8782 sigma=0.1106 Rmin=1.7676 Rmax=1.9888 2 Mo C Rav=2.8093 sigma=0.0497 Rmin=2.7596 Rmax=2.8590 2 Mo N Rav=2.0776 sigma=0.1777 Rmin=1.8332 Rmax=2.3527 5 selected bond angles (degree) -------------------- Mo8-N1-C2=112.10 C31-N1-C2=117.68 C31-N1-Mo8=129.33 C3-C2-N1=107.40 H20-C2-N1=112.39 H20-C2-C3=110.41 H21-C2-N1=110.34 H21-C2-C3=108.41 H21-C2-H20=107.82 N4-C3-C2=108.15 H22-C3-C2=107.89 H22-C3-N4=108.86 H23-C3-C2=111.99 H23-C3-N4=111.28 H23-C3-H22=108.58 C5-N4-C3=110.95 Mo8-N4-C3=108.39 Mo8-N4-C5=105.45 C11-N4-C3=110.77 C11-N4-C5=112.04 C11-N4-Mo8=109.03 C6-C5-N4=109.95 H18-C5-N4=108.96 H18-C5-C6=107.27 H19-C5-N4=111.24 H19-C5-C6=110.81 H19-C5-H18=108.50 N7-C6-C5=108.14 Mo8-C6-C5= 83.32 Mo8-C6-N7= 48.09 H16-C6-C5=106.93 H16-C6-N7=113.87 H16-C6-Mo8=161.92 H17-C6-C5=108.32 H17-C6-N7=112.38 H17-C6-Mo8= 82.97 H17-C6-H16=106.93 Mo8-N7-C6=102.27 C45-N7-C6=117.69 C45-N7-Mo8=131.61 N4-Mo8-N1= 75.98 C6-Mo8-N1=114.98 C6-Mo8-N4= 55.04 N7-Mo8-N1=110.12 N7-Mo8-N4= 78.19 N7-Mo8-C6= 29.64 N9-Mo8-N1=107.39 N9-Mo8-N4= 74.49 N9-Mo8-C6= 98.36 N9-Mo8-N7=125.72 C58-Mo8-N1=155.54 C58-Mo8-N4=112.93 C58-Mo8-C6= 87.42 C58-Mo8-N7= 94.19 C58-Mo8-N9= 57.01 H110-Mo8-N1= 74.34 H110-Mo8-N4=127.45 H110-Mo8-C6=102.11 H110-Mo8-N7= 72.82 H110-Mo8-N9=156.37 H110-Mo8-C58=112.05 H125-Mo8-N1=175.13 H125-Mo8-N4=106.64 H125-Mo8-C6= 69.68 H125-Mo8-N7= 74.59 H125-Mo8-N9= 69.83 H125-Mo8-C58= 19.65 H125-Mo8-H110=106.51 N142-Mo8-N1=100.20 N142-Mo8-N4=158.85 N142-Mo8-C6=110.86 N142-Mo8-N7= 83.86 N142-Mo8-N9=125.83 N142-Mo8-C58= 79.23 N142-Mo8-H110= 34.19 N142-Mo8-H125= 78.84 C10-N9-Mo8=119.47 C59-N9-Mo8=117.96 C59-N9-C10=119.39 C11-C10-N9=105.51 H12-C10-N9=114.14 H12-C10-C11=110.87 H13-C10-N9=109.56 H13-C10-C11=109.43 H13-C10-H12=107.28 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=303.33 C3-C2-N1-C31=133.14 H20-C2-N1-Mo8=181.70 H20-C2-N1-C31= 11.51 H21-C2-N1-Mo8= 61.32 H21-C2-N1-C31=251.13 N4-C3-C2-N1= 54.18 N4-C3-C2-H20=177.05 N4-C3-C2-H21=294.95 H22-C3-C2-N1=296.59 H22-C3-C2-H20= 59.45 H22-C3-C2-H21=177.35 H23-C3-C2-N1=177.16 H23-C3-C2-H20=300.02 H23-C3-C2-H21= 57.93 C5-N4-C3-C2= 87.64 C5-N4-C3-H22=204.61 C5-N4-C3-H23=324.24 Mo8-N4-C3-C2=332.31 Mo8-N4-C3-H22= 89.28 Mo8-N4-C3-H23=208.91 C11-N4-C3-C2=212.73 C11-N4-C3-H22=329.70 C11-N4-C3-H23= 89.33 C6-C5-N4-C3=216.49 C6-C5-N4-Mo8=333.64 C6-C5-N4-C11= 92.12 H18-C5-N4-C3=333.80 H18-C5-N4-Mo8= 90.95 H18-C5-N4-C11=209.43 H19-C5-N4-C3= 93.37 H19-C5-N4-Mo8=210.52 H19-C5-N4-C11=328.99 N7-C6-C5-N4= 62.51 N7-C6-C5-H18=304.17 N7-C6-C5-H19=185.90 Mo8-C6-C5-N4= 20.77 Mo8-C6-C5-H18=262.42 Mo8-C6-C5-H19=144.15 H16-C6-C5-N4=185.53 H16-C6-C5-H18= 67.19 H16-C6-C5-H19=308.92 H17-C6-C5-N4=300.47 H17-C6-C5-H18=182.12 H17-C6-C5-H19= 63.85 Mo8-N7-C6-C5=297.29 Mo8-N7-C6-H16=178.59 Mo8-N7-C6-H17= 56.80 C45-N7-C6-C5=145.45 C45-N7-C6-Mo8=208.16 C45-N7-C6-H16= 26.75 C45-N7-C6-H17=264.96 N4-Mo8-N1-C2= 30.68 N4-Mo8-N1-C31=199.44 C6-Mo8-N1-C2=350.85 C6-Mo8-N1-C31=159.60 N7-Mo8-N1-C2=319.12 N7-Mo8-N1-C31=127.87 N9-Mo8-N1-C2= 99.15 N9-Mo8-N1-C31=267.90 C58-Mo8-N1-C2=145.57 C58-Mo8-N1-C31=314.33 H110-Mo8-N1-C2=254.55 H110-Mo8-N1-C31= 63.30 H125-Mo8-N1-C2=153.75 H125-Mo8-N1-C31=322.50 N142-Mo8-N1-C2=231.97 N142-Mo8-N1-C31= 40.72 N1-Mo8-N4-C3=359.80 N1-Mo8-N4-C5=240.93 N1-Mo8-N4-C11=120.46 C6-Mo8-N4-C3=134.68 C6-Mo8-N4-C5= 15.82 C6-Mo8-N4-C11=255.35 N7-Mo8-N4-C3=114.28 N7-Mo8-N4-C5=355.42 N7-Mo8-N4-C11=234.95 N9-Mo8-N4-C3=246.90 N9-Mo8-N4-C5=128.03 N9-Mo8-N4-C11= 7.57 C58-Mo8-N4-C3=203.86 C58-Mo8-N4-C5= 85.00 C58-Mo8-N4-C11=324.53 H110-Mo8-N4-C3= 57.00 H110-Mo8-N4-C5=298.13 H110-Mo8-N4-C11=177.66 H125-Mo8-N4-C3=184.06 H125-Mo8-N4-C5= 65.19 H125-Mo8-N4-C11=304.72 N142-Mo8-N4-C3= 81.77 N142-Mo8-N4-C5=322.91 N142-Mo8-N4-C11=202.44 N1-Mo8-N7-C6=105.39 N1-Mo8-N7-C45=251.41 N4-Mo8-N7-C6= 35.28 N4-Mo8-N7-C45=181.30 C6-Mo8-N7-C45=146.02 N9-Mo8-N7-C6=334.42 N9-Mo8-N7-C45=120.44 C58-Mo8-N7-C6=282.72 C58-Mo8-N7-C45= 68.74 H110-Mo8-N7-C6=170.92 H110-Mo8-N7-C45=316.94 H125-Mo8-N7-C6=284.12 H125-Mo8-N7-C45= 70.14 N142-Mo8-N7-C6=204.04 N142-Mo8-N7-C45=350.06 C10-N9-Mo8-N1=315.33 C10-N9-Mo8-N4= 24.82 C10-N9-Mo8-C6= 74.89 C10-N9-Mo8-N7= 87.35 C10-N9-Mo8-C58=156.29 C10-N9-Mo8-H110=224.74 C10-N9-Mo8-H125=139.56 C10-N9-Mo8-N142=198.26 C59-N9-Mo8-N1=155.60 C59-N9-Mo8-N4=225.08 C59-N9-Mo8-C6=275.15 C59-N9-Mo8-N7=287.61 C59-N9-Mo8-C58=356.55 C59-N9-Mo8-H110= 65.00 C59-N9-Mo8-H125=339.82 C59-N9-Mo8-N142= 38.53 C11-C10-N9-Mo8=308.55 C11-C10-N9-C59=107.99 H12-C10-N9-Mo8=186.57 H12-C10-N9-C59=346.02 H13-C10-N9-Mo8= 66.26 H13-C10-N9-C59=225.71 CMA Distance (Angstroems) --------------------------- R(CMA): 3.5460 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 317 : : # atomic orbitals 316 : : # shells 200 : : # electrons 323 : : 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 -174.4659702 -0.174466E+03 0.134E-04 1.33 0.0 T 2 -174.4659702 0.701789E-09 0.350E-04 1.33 23.9 T 3 -174.4659702 -0.898268E-09 0.363E-05 1.33 230.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6878027 -18.7161 ... ... ... ... 156 2.0000 -0.3647150 -9.9244 157 2.0000 -0.3623107 -9.8590 158 2.0000 -0.3554679 -9.6728 159 2.0000 -0.3489807 -9.4962 160 2.0000 -0.3395780 -9.2404 161 2.0000 -0.3154465 -8.5837 162 1.0000 -0.2840829 -7.7303 (HOMO) 163 -0.2351338 -6.3983 (LUMO) 164 -0.2169517 -5.9036 165 -0.1571357 -4.2759 166 -0.1453824 -3.9561 167 -0.0313712 -0.8537 ... ... ... 316 2.2553967 61.3725 ------------------------------------------------------------- HL-Gap 0.0489491 Eh 1.3320 eV Fermi-level -0.2796865 Eh -7.6107 eV SCC (total) 0 d, 0 h, 0 min, 0.195 sec SCC setup ... 0 min, 0.004 sec ( 2.139%) Dispersion ... 0 min, 0.005 sec ( 2.674%) classical contributions ... 0 min, 0.000 sec ( 0.199%) integral evaluation ... 0 min, 0.017 sec ( 8.674%) iterations ... 0 min, 0.059 sec ( 30.408%) molecular gradient ... 0 min, 0.107 sec ( 54.964%) printout ... 0 min, 0.002 sec ( 0.914%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -172.267907755277 Eh :: :: total w/o Gsasa/hb -172.222330899256 Eh :: :: gradient norm 0.000373929615 Eh/a0 :: :: HOMO-LUMO gap 1.331973159925 eV :: ::.................................................:: :: SCC energy -174.465970181277 Eh :: :: -> isotropic ES 0.143320259970 Eh :: :: -> anisotropic ES 0.027702427711 Eh :: :: -> anisotropic XC 0.107430838998 Eh :: :: -> dispersion -0.196491415446 Eh :: :: -> Gsolv -0.073873095874 Eh :: :: -> Gelec -0.028296239853 Eh :: :: -> Gsasa -0.050100735893 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.184227515474 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 : 0.00037 estimated CPU time 155.21 min estimated wall time 12.94 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 13.95 17.44 21.92 23.99 31.06 32.07 eigval : 36.91 40.38 43.84 46.84 50.95 53.84 eigval : 56.43 61.42 66.30 67.70 70.06 78.47 eigval : 82.80 85.14 92.49 93.90 99.22 103.54 eigval : 106.42 110.74 113.61 116.07 117.01 122.62 eigval : 139.37 146.79 151.94 156.72 161.72 165.90 eigval : 174.68 182.77 188.70 199.44 200.85 204.21 eigval : 207.66 214.79 219.01 226.44 229.13 231.44 eigval : 237.69 241.09 246.36 256.65 261.60 266.42 eigval : 269.39 286.11 297.69 299.29 306.85 311.82 eigval : 314.38 320.34 322.83 333.05 340.28 349.04 eigval : 351.16 353.46 363.99 368.60 372.43 379.80 eigval : 391.90 397.14 399.39 404.25 409.40 415.06 eigval : 418.72 429.13 437.04 438.98 447.83 458.94 eigval : 462.54 465.07 468.97 475.76 481.46 505.48 eigval : 512.65 521.88 532.86 540.08 559.58 564.94 eigval : 567.21 573.30 587.96 596.70 597.91 601.36 eigval : 609.01 612.20 618.92 646.04 654.84 664.89 eigval : 669.18 737.14 755.13 768.34 773.21 776.82 eigval : 781.05 789.79 797.44 811.21 815.69 841.00 eigval : 846.19 850.91 852.57 862.34 873.34 874.73 eigval : 876.62 878.92 883.14 892.20 900.08 901.04 eigval : 901.93 904.02 906.09 912.89 921.94 923.61 eigval : 929.69 934.56 935.53 941.93 947.34 949.07 eigval : 952.87 953.92 956.81 962.47 968.54 970.78 eigval : 975.77 979.90 981.42 988.92 993.16 995.46 eigval : 996.60 1001.67 1003.16 1007.52 1016.51 1020.87 eigval : 1025.14 1034.75 1040.08 1041.07 1045.61 1049.70 eigval : 1056.77 1058.75 1061.11 1061.91 1071.70 1074.56 eigval : 1082.39 1084.88 1086.17 1086.59 1089.53 1090.14 eigval : 1092.95 1100.30 1101.77 1102.65 1104.59 1105.11 eigval : 1107.71 1108.24 1110.28 1117.67 1118.75 1120.74 eigval : 1123.44 1124.96 1125.55 1132.63 1135.24 1136.32 eigval : 1137.51 1140.91 1147.31 1152.05 1161.05 1163.44 eigval : 1165.20 1167.12 1169.44 1171.43 1174.12 1175.61 eigval : 1179.89 1184.18 1184.67 1186.55 1188.01 1198.33 eigval : 1199.53 1200.68 1206.02 1207.20 1208.35 1214.03 eigval : 1216.47 1223.53 1224.67 1226.07 1228.23 1234.19 eigval : 1236.80 1237.81 1243.48 1247.97 1248.42 1254.19 eigval : 1256.53 1260.16 1262.27 1265.39 1265.92 1269.69 eigval : 1271.48 1272.65 1277.46 1279.08 1284.89 1288.01 eigval : 1291.47 1292.37 1293.89 1296.89 1297.51 1298.89 eigval : 1300.69 1301.93 1302.59 1305.07 1306.02 1309.31 eigval : 1309.60 1310.44 1313.26 1316.07 1316.68 1320.21 eigval : 1322.03 1323.44 1325.08 1327.99 1328.93 1330.00 eigval : 1331.48 1332.11 1337.26 1338.00 1338.96 1339.57 eigval : 1340.75 1343.84 1350.01 1351.92 1352.52 1353.63 eigval : 1357.81 1358.24 1363.64 1364.58 1369.30 1377.82 eigval : 1410.18 1411.23 1411.74 1412.39 1428.52 1446.04 eigval : 1454.01 1459.01 1461.05 1465.09 1467.75 1468.95 eigval : 1472.50 1473.86 1475.77 1476.55 1477.50 1480.10 eigval : 1480.57 1483.23 1484.15 1487.45 1488.00 1488.33 eigval : 1489.68 1490.52 1492.71 1493.64 1493.92 1495.07 eigval : 1495.65 1496.09 1497.90 1498.11 1498.37 1499.11 eigval : 1500.42 1500.88 1501.69 1502.20 1508.26 1509.06 eigval : 1511.53 1513.73 1515.34 1534.22 1587.79 1598.99 eigval : 2666.36 2684.61 2719.85 2743.92 2754.83 2758.93 eigval : 2794.69 2797.99 2807.09 2833.60 2849.82 2853.19 eigval : 2858.74 2859.13 2869.06 2873.30 2877.15 2880.61 eigval : 2886.79 2900.85 2918.13 2925.17 2929.60 2933.27 eigval : 2939.25 2941.31 2943.01 2946.97 2953.80 2957.42 eigval : 2958.42 2963.26 2963.54 2964.04 2966.49 2966.87 eigval : 2969.19 2969.75 2971.78 2972.65 2973.12 2974.06 eigval : 2975.91 2976.85 2977.32 2980.97 2982.10 2984.12 eigval : 2984.26 2985.40 2986.59 2986.85 2987.03 2987.64 eigval : 2989.04 2989.34 2993.16 2995.40 2996.19 2998.07 eigval : 3000.45 3000.84 3002.18 3003.97 3004.38 3005.82 eigval : 3006.61 3009.27 3010.80 3011.66 3014.55 3016.96 eigval : 3022.57 3025.22 3027.00 3029.26 3029.42 3031.17 eigval : 3032.58 3034.38 3037.04 3040.45 3043.58 3081.87 eigval : 3216.95 3429.40 3454.83 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6878030 -18.7161 ... ... ... ... 150 2.0000 -0.4101522 -11.1608 151 2.0000 -0.4092500 -11.1363 152 2.0000 -0.4041927 -10.9986 153 2.0000 -0.3973664 -10.8129 154 2.0000 -0.3769197 -10.2565 155 2.0000 -0.3718389 -10.1183 156 2.0000 -0.3647151 -9.9244 157 2.0000 -0.3623108 -9.8590 158 2.0000 -0.3554679 -9.6728 159 2.0000 -0.3489808 -9.4963 160 2.0000 -0.3395782 -9.2404 161 2.0000 -0.3154464 -8.5837 162 1.0000 -0.2840829 -7.7303 (HOMO) 163 -0.2351337 -6.3983 (LUMO) 164 -0.2169517 -5.9036 165 -0.1571357 -4.2759 166 -0.1453824 -3.9561 167 -0.0313714 -0.8537 168 -0.0204047 -0.5552 169 -0.0197608 -0.5377 170 -0.0110738 -0.3013 171 -0.0101392 -0.2759 172 -0.0015647 -0.0426 173 0.0057936 0.1577 ... ... ... 316 2.2553969 61.3725 ------------------------------------------------------------- HL-Gap 0.0489493 Eh 1.3320 eV Fermi-level -0.2796865 Eh -7.6107 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.306 27.880 7.842 2 6 C 3.867 0.012 20.338 6.413 3 6 C 3.789 -0.008 20.725 6.484 4 7 N 3.457 -0.091 23.012 7.125 5 6 C 3.801 -0.004 20.643 6.469 6 6 C 3.926 0.025 20.084 6.369 7 7 N 2.644 -0.361 29.303 8.040 8 42 Mo 6.657 0.315 376.022 39.883 9 7 N 2.691 -0.306 27.878 7.842 10 6 C 3.844 0.024 20.147 6.385 11 6 C 3.787 -0.010 20.766 6.490 12 1 H 0.924 0.030 2.591 2.517 13 1 H 0.924 0.042 2.427 2.437 14 1 H 0.924 0.068 2.103 2.268 15 1 H 0.923 0.037 2.494 2.470 16 1 H 0.924 0.024 2.667 2.554 17 1 H 0.922 0.037 2.487 2.466 18 1 H 0.924 0.058 2.221 2.331 19 1 H 0.923 0.034 2.534 2.490 20 1 H 0.924 0.069 2.096 2.264 21 1 H 0.922 0.020 2.737 2.587 22 1 H 0.924 0.058 2.225 2.333 23 1 H 0.923 0.038 2.479 2.462 24 6 C 3.752 -0.108 22.617 6.782 25 6 C 3.798 -0.061 21.671 6.628 26 6 C 3.752 0.001 20.626 6.477 27 7 N 2.728 -0.197 25.266 7.465 28 6 C 3.758 0.015 20.366 6.434 29 6 C 3.805 -0.058 21.617 6.619 30 6 C 3.808 -0.065 21.736 6.637 31 6 C 3.846 0.084 19.155 6.225 32 6 C 3.871 -0.042 21.278 6.559 33 6 C 3.827 -0.061 21.644 6.620 34 6 C 3.829 -0.059 21.619 6.616 35 6 C 3.827 -0.060 21.629 6.618 36 6 C 3.825 -0.062 21.667 6.624 37 6 C 3.759 0.010 20.461 6.449 38 6 C 3.752 -0.109 22.638 6.785 39 6 C 3.801 -0.062 21.685 6.630 40 6 C 3.756 0.020 20.282 6.421 41 7 N 2.727 -0.217 25.734 7.534 42 6 C 3.757 0.017 20.346 6.431 43 6 C 3.801 -0.056 21.589 6.615 44 6 C 3.805 -0.078 21.994 6.676 45 6 C 3.829 0.106 18.822 6.173 46 6 C 3.846 -0.025 20.982 6.516 47 6 C 3.835 -0.080 22.001 6.673 48 6 C 3.832 -0.059 21.608 6.614 49 6 C 3.834 -0.068 21.778 6.640 50 6 C 3.848 0.081 19.205 6.233 51 6 C 3.759 0.008 20.496 6.454 52 6 C 3.752 -0.109 22.639 6.785 53 6 C 3.798 -0.061 21.679 6.630 54 6 C 3.752 0.007 20.517 6.459 55 7 N 2.726 -0.207 25.505 7.501 56 6 C 3.757 0.022 20.254 6.416 57 6 C 3.803 -0.067 21.777 6.644 58 6 C 4.125 -0.095 22.219 6.695 59 6 C 3.945 0.084 19.127 6.215 60 6 C 3.878 -0.034 21.129 6.536 61 6 C 3.829 -0.065 21.718 6.631 62 6 C 3.823 -0.061 21.648 6.621 63 6 C 3.816 -0.063 21.695 6.629 64 6 C 3.826 -0.059 21.623 6.617 65 6 C 3.757 0.013 20.404 6.440 66 1 H 0.925 0.043 2.414 2.430 67 1 H 0.925 0.039 2.467 2.456 68 1 H 0.925 0.039 2.466 2.456 69 1 H 0.924 0.029 2.598 2.521 70 1 H 0.924 0.029 2.602 2.523 71 1 H 0.924 0.038 2.480 2.463 72 1 H 0.924 0.033 2.540 2.493 73 1 H 0.922 0.010 2.887 2.657 74 1 H 0.924 0.036 2.499 2.472 75 1 H 0.924 0.030 2.581 2.512 76 1 H 0.925 0.036 2.497 2.471 77 1 H 0.924 0.033 2.543 2.494 78 1 H 0.924 0.014 2.833 2.632 79 1 H 0.924 0.055 2.258 2.350 80 1 H 0.924 0.036 2.498 2.472 81 1 H 0.925 0.020 2.729 2.583 82 1 H 0.925 0.041 2.440 2.443 83 1 H 0.924 0.032 2.556 2.500 84 1 H 0.924 0.039 2.463 2.454 85 1 H 0.925 0.040 2.447 2.446 86 1 H 0.925 0.042 2.421 2.433 87 1 H 0.925 0.036 2.503 2.474 88 1 H 0.924 0.035 2.518 2.481 89 1 H 0.923 0.017 2.782 2.608 90 1 H 0.925 0.039 2.456 2.451 91 1 H 0.925 0.034 2.524 2.484 92 1 H 0.925 0.050 2.314 2.379 93 1 H 0.924 0.039 2.456 2.451 94 1 H 0.924 0.041 2.438 2.442 95 1 H 0.922 -0.006 3.158 2.779 96 1 H 0.924 0.017 2.781 2.608 97 1 H 0.924 0.031 2.568 2.506 98 1 H 0.923 0.008 2.917 2.671 99 1 H 0.924 0.021 2.712 2.575 100 1 H 0.924 0.038 2.474 2.460 101 1 H 0.924 0.030 2.589 2.516 102 1 H 0.925 0.044 2.390 2.418 103 1 H 0.923 -0.004 3.121 2.763 104 1 H 0.924 0.027 2.627 2.534 105 1 H 0.925 0.063 2.165 2.301 106 1 H 0.924 0.027 2.628 2.535 107 1 H 0.925 0.039 2.464 2.455 108 1 H 0.925 0.037 2.485 2.465 109 1 H 0.925 0.024 2.677 2.559 110 1 H 1.776 0.253 0.859 1.447 111 1 H 0.921 -0.025 3.525 2.936 112 1 H 0.922 -0.018 3.388 2.879 113 1 H 0.925 0.083 1.948 2.182 114 1 H 0.925 0.039 2.464 2.455 115 1 H 0.925 0.047 2.364 2.404 116 1 H 0.925 0.040 2.450 2.448 117 1 H 0.924 0.029 2.601 2.522 118 1 H 0.924 0.032 2.561 2.502 119 1 H 0.924 0.030 2.589 2.516 120 1 H 0.924 0.030 2.586 2.515 121 1 H 0.923 0.016 2.800 2.617 122 1 H 0.924 0.014 2.825 2.628 123 1 H 0.924 0.046 2.373 2.409 124 1 H 0.924 0.025 2.654 2.548 125 1 H 1.584 0.163 1.297 1.778 126 1 H 0.924 0.085 1.932 2.174 127 1 H 0.923 0.032 2.560 2.502 128 1 H 0.924 0.031 2.569 2.506 129 1 H 0.925 0.031 2.578 2.511 130 1 H 0.924 0.031 2.575 2.509 131 1 H 0.925 0.040 2.454 2.450 132 1 H 0.925 0.041 2.438 2.442 133 1 H 0.925 0.037 2.489 2.467 134 1 H 0.925 0.029 2.595 2.519 135 1 H 0.925 0.032 2.554 2.499 136 1 H 0.923 0.015 2.806 2.620 137 1 H 0.925 0.034 2.528 2.486 138 7 N 2.579 -0.540 34.595 8.735 139 1 H 0.860 0.255 0.866 1.458 140 1 H 0.860 0.133 1.526 1.935 141 1 H 0.860 0.129 1.549 1.950 142 7 N 2.731 -0.205 25.455 7.493 143 7 N 1.915 -0.345 29.814 8.096 Mol. C6AA /au·bohr⁶ : 170991.527834 Mol. C8AA /au·bohr⁸ : 4125608.993607 Mol. α(0) /au : 624.798384 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 3.183 -- 2 C 1.012 31 C 0.998 8 Mo 0.934 2 6 C 3.984 -- 1 N 1.012 3 C 0.984 20 H 0.944 21 H 0.932 3 6 C 3.972 -- 2 C 0.984 4 N 0.976 23 H 0.967 22 H 0.959 4 7 N 3.436 -- 11 C 0.981 5 C 0.981 3 C 0.976 8 Mo 0.354 5 6 C 3.974 -- 6 C 0.982 4 N 0.981 19 H 0.967 18 H 0.959 6 6 C 3.993 -- 7 N 1.020 5 C 0.982 16 H 0.950 17 H 0.919 7 7 N 3.030 -- 6 C 1.020 45 C 0.998 8 Mo 0.779 8 42 Mo 6.055 -- 142 N 1.179 9 N 0.982 1 N 0.934 7 N 0.779 143 N 0.464 4 N 0.354 110 H 0.136 58 C 0.122 125 H 0.117 9 7 N 3.218 -- 10 C 1.012 59 C 0.994 8 Mo 0.982 10 6 C 3.988 -- 9 N 1.012 11 C 0.976 12 H 0.955 13 H 0.941 11 6 C 3.971 -- 4 N 0.981 10 C 0.976 15 H 0.965 14 H 0.951 12 1 H 0.997 -- 10 C 0.955 13 1 H 0.996 -- 10 C 0.941 14 1 H 0.995 -- 11 C 0.951 15 1 H 0.998 -- 11 C 0.965 16 1 H 0.999 -- 6 C 0.950 17 1 H 0.991 -- 6 C 0.919 18 1 H 0.996 -- 5 C 0.959 19 1 H 0.997 -- 5 C 0.967 20 1 H 0.994 -- 2 C 0.944 21 1 H 0.996 -- 2 C 0.932 22 1 H 0.996 -- 3 C 0.959 23 1 H 0.997 -- 3 C 0.967 24 6 C 3.996 -- 25 C 1.018 68 H 0.988 67 H 0.988 66 H 0.987 25 6 C 3.998 -- 24 C 1.018 26 C 0.992 69 H 0.977 70 H 0.977 26 6 C 3.981 -- 27 N 1.000 25 C 0.992 72 H 0.971 71 H 0.971 27 7 N 3.155 -- 28 C 1.005 37 C 1.001 26 C 1.000 28 6 C 3.988 -- 27 N 1.005 29 C 1.003 74 H 0.972 73 H 0.962 29 6 C 3.998 -- 30 C 1.009 28 C 1.003 75 H 0.976 76 H 0.973 30 6 C 3.990 -- 29 C 1.009 77 H 0.970 31 C 0.957 78 H 0.949 31 6 C 3.980 -- 1 N 0.998 37 C 0.966 32 C 0.957 30 C 0.957 32 6 C 3.986 -- 33 C 0.993 36 C 0.986 31 C 0.957 79 H 0.912 33 6 C 3.996 -- 34 C 1.005 32 C 0.993 81 H 0.980 80 H 0.967 34 6 C 3.996 -- 35 C 1.008 33 C 1.005 83 H 0.980 82 H 0.978 35 6 C 3.997 -- 34 C 1.008 36 C 1.007 85 H 0.979 84 H 0.979 36 6 C 3.994 -- 35 C 1.007 32 C 0.986 86 H 0.965 87 H 0.965 37 6 C 3.984 -- 27 N 1.001 31 C 0.966 88 H 0.964 89 H 0.954 38 6 C 3.995 -- 39 C 1.019 91 H 0.988 90 H 0.988 92 H 0.986 39 6 C 3.996 -- 38 C 1.019 40 C 1.001 93 H 0.977 94 H 0.977 40 6 C 3.985 -- 41 N 1.004 39 C 1.001 96 H 0.970 95 H 0.961 41 7 N 3.125 -- 40 C 1.004 51 C 0.999 42 C 0.997 42 6 C 3.987 -- 43 C 1.004 41 N 0.997 97 H 0.973 98 H 0.967 43 6 C 3.997 -- 44 C 1.009 42 C 1.004 100 H 0.976 99 H 0.973 44 6 C 3.989 -- 43 C 1.009 101 H 0.968 102 H 0.966 45 C 0.963 45 6 C 3.979 -- 7 N 0.998 44 C 0.963 46 C 0.960 51 C 0.956 46 6 C 3.983 -- 47 C 0.993 103 H 0.968 45 C 0.960 50 C 0.941 47 6 C 3.993 -- 48 C 1.002 46 C 0.993 104 H 0.978 105 H 0.965 48 6 C 3.996 -- 49 C 1.009 47 C 1.002 106 H 0.980 107 H 0.978 49 6 C 3.997 -- 48 C 1.009 50 C 0.992 109 H 0.978 108 H 0.974 50 6 C 3.978 -- 143 N 1.006 49 C 0.992 46 C 0.941 111 H 0.940 51 6 C 3.966 -- 41 N 0.999 45 C 0.956 112 H 0.951 113 H 0.944 52 6 C 3.995 -- 53 C 1.018 114 H 0.988 116 H 0.987 115 H 0.986 53 6 C 3.998 -- 52 C 1.018 54 C 0.992 118 H 0.978 117 H 0.974 54 6 C 3.982 -- 55 N 1.000 53 C 0.992 120 H 0.972 119 H 0.967 55 7 N 3.134 -- 56 C 1.000 54 C 1.000 65 C 0.998 56 6 C 3.989 -- 57 C 1.001 55 N 1.000 122 H 0.968 121 H 0.964 57 6 C 3.992 -- 58 C 1.006 56 C 1.001 124 H 0.974 123 H 0.970 58 6 C 3.986 -- 57 C 1.006 59 C 0.962 126 H 0.936 125 H 0.824 8 Mo 0.122 59 6 C 3.982 -- 9 N 0.994 58 C 0.962 65 C 0.961 60 C 0.950 60 6 C 3.985 -- 64 C 0.995 61 C 0.995 127 H 0.951 59 C 0.950 61 6 C 3.997 -- 62 C 1.005 60 C 0.995 129 H 0.977 128 H 0.972 62 6 C 3.996 -- 61 C 1.005 63 C 1.002 130 H 0.983 131 H 0.981 63 6 C 3.996 -- 62 C 1.002 64 C 1.001 133 H 0.984 132 H 0.983 64 6 C 3.997 -- 63 C 1.001 60 C 0.995 134 H 0.978 135 H 0.978 65 6 C 3.983 -- 55 N 0.998 59 C 0.961 137 H 0.960 136 H 0.959 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.998 -- 24 C 0.988 68 1 H 0.998 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.977 70 1 H 0.999 -- 25 C 0.977 71 1 H 0.998 -- 26 C 0.971 72 1 H 0.999 -- 26 C 0.971 73 1 H 1.000 -- 28 C 0.962 74 1 H 0.998 -- 28 C 0.972 75 1 H 0.998 -- 29 C 0.976 76 1 H 0.998 -- 29 C 0.973 77 1 H 0.998 -- 30 C 0.970 78 1 H 0.999 -- 30 C 0.949 79 1 H 0.996 -- 32 C 0.912 80 1 H 0.997 -- 33 C 0.967 81 1 H 0.999 -- 33 C 0.980 82 1 H 0.998 -- 34 C 0.978 83 1 H 0.999 -- 34 C 0.980 84 1 H 0.998 -- 35 C 0.979 85 1 H 0.998 -- 35 C 0.979 86 1 H 0.998 -- 36 C 0.965 87 1 H 0.998 -- 36 C 0.965 88 1 H 0.999 -- 37 C 0.964 89 1 H 0.999 -- 37 C 0.954 90 1 H 0.998 -- 38 C 0.988 91 1 H 0.999 -- 38 C 0.988 92 1 H 0.997 -- 38 C 0.986 93 1 H 0.998 -- 39 C 0.977 94 1 H 0.998 -- 39 C 0.977 95 1 H 1.000 -- 40 C 0.961 96 1 H 0.999 -- 40 C 0.970 97 1 H 0.999 -- 42 C 0.973 98 1 H 1.000 -- 42 C 0.967 99 1 H 0.999 -- 43 C 0.973 100 1 H 0.997 -- 43 C 0.976 101 1 H 0.999 -- 44 C 0.968 102 1 H 0.997 -- 44 C 0.966 103 1 H 0.999 -- 46 C 0.968 104 1 H 0.999 -- 47 C 0.978 105 1 H 0.996 -- 47 C 0.965 106 1 H 0.999 -- 48 C 0.980 107 1 H 0.998 -- 48 C 0.978 108 1 H 0.998 -- 49 C 0.974 109 1 H 0.999 -- 49 C 0.978 110 1 H 0.928 -- 142 N 0.745 8 Mo 0.136 111 1 H 0.998 -- 50 C 0.940 112 1 H 0.999 -- 51 C 0.951 113 1 H 0.993 -- 51 C 0.944 114 1 H 0.998 -- 52 C 0.988 115 1 H 0.998 -- 52 C 0.986 116 1 H 0.998 -- 52 C 0.987 117 1 H 0.999 -- 53 C 0.974 118 1 H 0.999 -- 53 C 0.978 119 1 H 0.999 -- 54 C 0.967 120 1 H 0.999 -- 54 C 0.972 121 1 H 0.999 -- 56 C 0.964 122 1 H 1.000 -- 56 C 0.968 123 1 H 0.996 -- 57 C 0.970 124 1 H 0.998 -- 57 C 0.974 125 1 H 0.972 -- 58 C 0.824 8 Mo 0.117 126 1 H 0.993 -- 58 C 0.936 127 1 H 0.998 -- 60 C 0.951 128 1 H 0.998 -- 61 C 0.972 129 1 H 0.999 -- 61 C 0.977 130 1 H 0.999 -- 62 C 0.983 131 1 H 0.998 -- 62 C 0.981 132 1 H 0.998 -- 63 C 0.983 133 1 H 0.999 -- 63 C 0.984 134 1 H 0.998 -- 64 C 0.978 135 1 H 0.999 -- 64 C 0.978 136 1 H 0.999 -- 65 C 0.959 137 1 H 0.999 -- 65 C 0.960 138 7 N 2.894 -- 141 H 0.981 140 H 0.980 139 H 0.876 139 1 H 0.935 -- 138 N 0.876 140 1 H 0.982 -- 138 N 0.980 141 1 H 0.983 -- 138 N 0.981 142 7 N 3.433 -- 143 N 1.307 8 Mo 1.179 110 H 0.745 143 7 N 2.976 -- 142 N 1.307 50 C 1.006 8 Mo 0.464 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 2.027 -1.763 -0.609 full: 1.861 -2.180 -0.602 7.444 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -35.604 -1.846 41.911 24.409 -16.856 -6.306 q+dip: -45.805 5.454 51.114 21.664 -32.739 -5.309 full: -44.367 5.009 51.543 20.825 -31.282 -7.176 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 864.2007814 center of mass at/Å : -4.0564563 -3.9399621 4.0325271 moments of inertia/u·Å² : 0.9002330E+04 0.1258633E+05 0.1566229E+05 rotational constants/cm⁻¹ : 0.1872585E-02 0.1339360E-02 0.1076320E-02 * 138 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4432121 2 6 C 3 6 C 1.5271446 3 6 C 4 7 N 1.4651377 4 7 N 5 6 C 1.4604525 5 6 C 6 6 C 1.5302002 6 6 C 7 7 N 1.4469162 1 7 N 8 42 Mo 2.0579064 (max) 8 42 Mo 9 7 N 1.9668824 9 7 N 10 6 C 1.4419698 4 7 N 11 6 C 1.4615822 10 6 C 11 6 C 1.5337589 10 6 C 12 1 H 1.0943605 10 6 C 13 1 H 1.0972040 11 6 C 14 1 H 1.0913566 11 6 C 15 1 H 1.0995283 6 6 C 16 1 H 1.0927605 6 6 C 17 1 H 1.1068011 5 6 C 18 1 H 1.0934093 5 6 C 19 1 H 1.0993870 2 6 C 20 1 H 1.0918627 2 6 C 21 1 H 1.1070210 3 6 C 22 1 H 1.0919326 3 6 C 23 1 H 1.0985626 24 6 C 25 6 C 1.5238945 25 6 C 26 6 C 1.5359938 26 6 C 27 7 N 1.4525393 27 7 N 28 6 C 1.4469312 28 6 C 29 6 C 1.5247350 29 6 C 30 6 C 1.5238451 1 7 N 31 6 C 1.4575306 32 6 C 33 6 C 1.5423200 33 6 C 34 6 C 1.5277078 34 6 C 35 6 C 1.5233897 35 6 C 36 6 C 1.5292572 27 7 N 37 6 C 1.4535765 38 6 C 39 6 C 1.5241843 39 6 C 40 6 C 1.5292125 40 6 C 41 7 N 1.4500158 41 7 N 42 6 C 1.4601295 42 6 C 43 6 C 1.5292097 43 6 C 44 6 C 1.5267524 7 7 N 45 6 C 1.4683009 47 6 C 48 6 C 1.5273389 48 6 C 49 6 C 1.5161468 49 6 C 50 6 C 1.5266423 41 7 N 51 6 C 1.4501230 52 6 C 53 6 C 1.5240687 53 6 C 54 6 C 1.5362588 54 6 C 55 7 N 1.4561329 55 7 N 56 6 C 1.4559409 56 6 C 57 6 C 1.5304088 57 6 C 58 6 C 1.5216206 9 7 N 59 6 C 1.4564206 58 6 C 59 6 C 1.5441170 60 6 C 61 6 C 1.5311962 61 6 C 62 6 C 1.5293154 62 6 C 63 6 C 1.5388013 60 6 C 64 6 C 1.5347891 63 6 C 64 6 C 1.5386281 55 7 N 65 6 C 1.4549053 24 6 C 66 1 H 1.0874389 24 6 C 67 1 H 1.0877960 24 6 C 68 1 H 1.0878581 25 6 C 69 1 H 1.0918130 25 6 C 70 1 H 1.0917945 26 6 C 71 1 H 1.0944876 26 6 C 72 1 H 1.0951878 28 6 C 73 1 H 1.1047330 28 6 C 74 1 H 1.0928902 29 6 C 75 1 H 1.0928085 29 6 C 76 1 H 1.0898845 30 6 C 77 1 H 1.0907712 30 6 C 78 1 H 1.0940868 32 6 C 79 1 H 1.0992092 33 6 C 80 1 H 1.0910651 33 6 C 81 1 H 1.0901377 34 6 C 82 1 H 1.0891722 34 6 C 83 1 H 1.0912397 35 6 C 84 1 H 1.0909698 35 6 C 85 1 H 1.0886133 36 6 C 86 1 H 1.0896300 36 6 C 87 1 H 1.0870701 37 6 C 88 1 H 1.0916353 37 6 C 89 1 H 1.1002511 38 6 C 90 1 H 1.0879882 38 6 C 91 1 H 1.0880890 38 6 C 92 1 H 1.0868109 39 6 C 93 1 H 1.0906705 39 6 C 94 1 H 1.0913249 40 6 C 95 1 H 1.1082705 40 6 C 96 1 H 1.0947181 42 6 C 97 1 H 1.0957776 42 6 C 98 1 H 1.1038870 43 6 C 99 1 H 1.0915776 43 6 C 100 1 H 1.0921280 44 6 C 101 1 H 1.0915269 44 6 C 102 1 H 1.0838015 46 6 C 103 1 H 1.1002989 47 6 C 104 1 H 1.0903187 47 6 C 105 1 H 1.0881757 48 6 C 106 1 H 1.0924312 48 6 C 107 1 H 1.0890008 49 6 C 108 1 H 1.0895391 49 6 C 109 1 H 1.0899876 8 42 Mo 110 1 H 1.7675961 50 6 C 111 1 H 1.1139211 51 6 C 112 1 H 1.1047585 51 6 C 113 1 H 1.0882794 52 6 C 114 1 H 1.0878102 52 6 C 115 1 H 1.0871397 52 6 C 116 1 H 1.0878461 53 6 C 117 1 H 1.0916078 53 6 C 118 1 H 1.0918033 54 6 C 119 1 H 1.0954858 54 6 C 120 1 H 1.0949135 56 6 C 121 1 H 1.1014689 56 6 C 122 1 H 1.0975538 57 6 C 123 1 H 1.0907897 57 6 C 124 1 H 1.0920035 58 6 C 125 1 H 1.1105689 58 6 C 126 1 H 1.0905746 60 6 C 127 1 H 1.0995351 61 6 C 128 1 H 1.0908778 61 6 C 129 1 H 1.0884568 62 6 C 130 1 H 1.0906799 62 6 C 131 1 H 1.0888144 63 6 C 132 1 H 1.0892234 63 6 C 133 1 H 1.0890481 64 6 C 134 1 H 1.0901398 64 6 C 135 1 H 1.0884130 65 6 C 136 1 H 1.0995425 65 6 C 137 1 H 1.0893937 138 7 N 139 1 H 1.0251886 138 7 N 140 1 H 1.0137141 138 7 N 141 1 H 1.0134933 (min) 8 42 Mo 142 7 N 1.8332292 110 1 H 142 7 N 1.0602608 142 7 N 143 7 N 1.2889715 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 83 1.0933940 1.1139211 1.0838015 6 C 6 C 28 1.5296764 1.5441170 1.5161468 1 H 7 N 4 1.0281642 1.0602608 1.0134933 6 C 7 N 18 1.4545454 1.4683009 1.4419698 7 N 7 N 1 1.2889715 1.2889715 1.2889715 1 H 42 Mo 1 1.7675961 1.7675961 1.7675961 7 N 42 Mo 3 1.9526726 2.0579064 1.8332292 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 13.95 17.44 21.92 23.99 31.06 32.07 eigval : 36.91 40.38 43.84 46.84 50.95 53.84 eigval : 56.43 61.42 66.30 67.70 70.06 78.47 eigval : 82.80 85.14 92.49 93.90 99.22 103.54 eigval : 106.42 110.74 113.61 116.07 117.01 122.62 eigval : 139.37 146.79 151.94 156.72 161.72 165.90 eigval : 174.68 182.77 188.70 199.44 200.85 204.21 eigval : 207.66 214.79 219.01 226.44 229.13 231.44 eigval : 237.69 241.09 246.36 256.65 261.60 266.42 eigval : 269.39 286.11 297.69 299.29 306.85 311.82 eigval : 314.38 320.34 322.83 333.05 340.28 349.04 eigval : 351.16 353.46 363.99 368.60 372.43 379.80 eigval : 391.90 397.14 399.39 404.25 409.40 415.06 eigval : 418.72 429.13 437.04 438.98 447.83 458.94 eigval : 462.54 465.07 468.97 475.76 481.46 505.48 eigval : 512.65 521.88 532.86 540.08 559.58 564.94 eigval : 567.21 573.30 587.96 596.70 597.91 601.36 eigval : 609.01 612.20 618.92 646.04 654.84 664.89 eigval : 669.18 737.14 755.13 768.34 773.21 776.82 eigval : 781.05 789.79 797.44 811.21 815.69 841.00 eigval : 846.19 850.91 852.57 862.34 873.34 874.73 eigval : 876.62 878.92 883.14 892.20 900.08 901.04 eigval : 901.93 904.02 906.09 912.89 921.94 923.61 eigval : 929.69 934.56 935.53 941.93 947.34 949.07 eigval : 952.87 953.92 956.81 962.47 968.54 970.78 eigval : 975.77 979.90 981.42 988.92 993.16 995.46 eigval : 996.60 1001.67 1003.16 1007.52 1016.51 1020.87 eigval : 1025.14 1034.75 1040.08 1041.07 1045.61 1049.70 eigval : 1056.77 1058.75 1061.11 1061.91 1071.70 1074.56 eigval : 1082.39 1084.88 1086.17 1086.59 1089.53 1090.14 eigval : 1092.95 1100.30 1101.77 1102.65 1104.59 1105.11 eigval : 1107.71 1108.24 1110.28 1117.67 1118.75 1120.74 eigval : 1123.44 1124.96 1125.55 1132.63 1135.24 1136.32 eigval : 1137.51 1140.91 1147.31 1152.05 1161.05 1163.44 eigval : 1165.20 1167.12 1169.44 1171.43 1174.12 1175.61 eigval : 1179.89 1184.18 1184.67 1186.55 1188.01 1198.33 eigval : 1199.53 1200.68 1206.02 1207.20 1208.35 1214.03 eigval : 1216.47 1223.53 1224.67 1226.07 1228.23 1234.19 eigval : 1236.80 1237.81 1243.48 1247.97 1248.42 1254.19 eigval : 1256.53 1260.16 1262.27 1265.39 1265.92 1269.69 eigval : 1271.48 1272.65 1277.46 1279.08 1284.89 1288.01 eigval : 1291.47 1292.37 1293.89 1296.89 1297.51 1298.89 eigval : 1300.69 1301.93 1302.59 1305.07 1306.02 1309.31 eigval : 1309.60 1310.44 1313.26 1316.07 1316.68 1320.21 eigval : 1322.03 1323.44 1325.08 1327.99 1328.93 1330.00 eigval : 1331.48 1332.11 1337.26 1338.00 1338.96 1339.57 eigval : 1340.75 1343.84 1350.01 1351.92 1352.52 1353.63 eigval : 1357.81 1358.24 1363.64 1364.58 1369.30 1377.82 eigval : 1410.18 1411.23 1411.74 1412.39 1428.52 1446.04 eigval : 1454.01 1459.01 1461.05 1465.09 1467.75 1468.95 eigval : 1472.50 1473.86 1475.77 1476.55 1477.50 1480.10 eigval : 1480.57 1483.23 1484.15 1487.45 1488.00 1488.33 eigval : 1489.68 1490.52 1492.71 1493.64 1493.92 1495.07 eigval : 1495.65 1496.09 1497.90 1498.11 1498.37 1499.11 eigval : 1500.42 1500.88 1501.69 1502.20 1508.26 1509.06 eigval : 1511.53 1513.73 1515.34 1534.22 1587.79 1598.99 eigval : 2666.36 2684.61 2719.85 2743.92 2754.83 2758.93 eigval : 2794.69 2797.99 2807.09 2833.60 2849.82 2853.19 eigval : 2858.74 2859.13 2869.06 2873.30 2877.15 2880.61 eigval : 2886.79 2900.85 2918.13 2925.17 2929.60 2933.27 eigval : 2939.25 2941.31 2943.01 2946.97 2953.80 2957.42 eigval : 2958.42 2963.26 2963.54 2964.04 2966.49 2966.87 eigval : 2969.19 2969.75 2971.78 2972.65 2973.12 2974.06 eigval : 2975.91 2976.85 2977.32 2980.97 2982.10 2984.12 eigval : 2984.26 2985.40 2986.59 2986.85 2987.03 2987.64 eigval : 2989.04 2989.34 2993.16 2995.40 2996.19 2998.07 eigval : 3000.45 3000.84 3002.18 3003.97 3004.38 3005.82 eigval : 3006.61 3009.27 3010.80 3011.66 3014.55 3016.96 eigval : 3022.57 3025.22 3027.00 3029.26 3029.42 3031.17 eigval : 3032.58 3034.38 3037.04 3040.45 3043.58 3081.87 eigval : 3216.95 3429.40 3454.83 reduced masses (amu) 1: 17.52 2: 13.23 3: 20.07 4: 13.97 5: 12.41 6: 16.16 7: 11.01 8: 10.75 9: 13.00 10: 10.58 11: 10.76 12: 12.44 13: 10.33 14: 9.84 15: 9.87 16: 10.65 17: 11.13 18: 10.22 19: 9.46 20: 9.66 21: 7.19 22: 8.88 23: 10.68 24: 10.29 25: 10.45 26: 13.14 27: 7.78 28: 10.85 29: 11.18 30: 12.74 31: 9.57 32: 6.06 33: 8.78 34: 11.68 35: 14.16 36: 12.04 37: 11.60 38: 11.19 39: 26.12 40: 13.90 41: 9.43 42: 18.54 43: 11.54 44: 25.65 45: 18.36 46: 11.43 47: 8.13 48: 12.05 49: 15.72 50: 8.01 51: 16.07 52: 15.25 53: 7.19 54: 4.36 55: 8.70 56: 15.17 57: 10.61 58: 10.90 59: 11.15 60: 12.63 61: 17.52 62: 11.81 63: 11.92 64: 11.13 65: 9.53 66: 10.23 67: 14.39 68: 15.67 69: 9.37 70: 10.35 71: 11.16 72: 11.76 73: 12.35 74: 9.73 75: 10.50 76: 1.99 77: 9.40 78: 10.76 79: 12.26 80: 11.90 81: 10.82 82: 9.61 83: 10.87 84: 10.14 85: 10.16 86: 14.21 87: 10.06 88: 8.39 89: 9.79 90: 7.83 91: 9.17 92: 9.30 93: 5.36 94: 10.10 95: 10.12 96: 9.83 97: 8.42 98: 10.37 99: 9.87 100: 7.76 101: 11.82 102: 11.82 103: 8.54 104: 9.37 105: 10.65 106: 10.46 107: 9.92 108: 8.79 109: 8.62 110: 9.09 111: 9.07 112: 10.43 113: 9.03 114: 9.39 115: 11.96 116: 5.41 117: 7.94 118: 7.89 119: 5.57 120: 4.86 121: 2.20 122: 2.12 123: 7.05 124: 5.14 125: 6.99 126: 5.92 127: 5.63 128: 7.09 129: 7.41 130: 7.59 131: 6.79 132: 6.59 133: 5.83 134: 6.01 135: 7.25 136: 7.34 137: 3.20 138: 3.41 139: 3.56 140: 6.11 141: 7.29 142: 7.12 143: 6.52 144: 7.13 145: 6.94 146: 7.56 147: 7.07 148: 7.05 149: 7.07 150: 6.77 151: 7.38 152: 6.23 153: 7.69 154: 7.35 155: 8.13 156: 7.92 157: 6.92 158: 7.39 159: 8.10 160: 7.54 161: 7.55 162: 6.67 163: 5.22 164: 6.03 165: 6.81 166: 5.56 167: 6.79 168: 6.89 169: 7.65 170: 6.17 171: 7.34 172: 5.30 173: 7.17 174: 8.31 175: 8.50 176: 6.85 177: 8.29 178: 7.66 179: 7.73 180: 8.64 181: 6.66 182: 8.50 183: 8.65 184: 7.68 185: 7.12 186: 6.97 187: 8.40 188: 7.91 189: 6.85 190: 5.64 191: 7.38 192: 7.95 193: 8.20 194: 8.15 195: 7.91 196: 8.30 197: 8.40 198: 8.54 199: 7.59 200: 6.35 201: 8.16 202: 8.74 203: 7.71 204: 9.11 205: 9.73 206: 6.08 207: 7.47 208: 7.04 209: 7.47 210: 8.01 211: 8.04 212: 6.12 213: 6.53 214: 6.60 215: 7.05 216: 5.61 217: 5.44 218: 5.04 219: 7.59 220: 6.83 221: 5.11 222: 5.64 223: 7.05 224: 6.55 225: 4.82 226: 5.88 227: 4.91 228: 6.35 229: 5.23 230: 5.76 231: 5.37 232: 4.87 233: 4.53 234: 3.24 235: 4.06 236: 4.75 237: 3.95 238: 5.79 239: 4.46 240: 4.64 241: 3.39 242: 5.68 243: 4.17 244: 3.41 245: 3.61 246: 3.70 247: 3.25 248: 4.44 249: 3.46 250: 3.66 251: 4.10 252: 3.77 253: 3.94 254: 2.98 255: 3.70 256: 3.76 257: 3.99 258: 3.57 259: 4.11 260: 4.20 261: 4.32 262: 4.26 263: 4.06 264: 4.13 265: 4.11 266: 4.11 267: 3.97 268: 4.61 269: 4.45 270: 4.30 271: 4.40 272: 4.20 273: 4.08 274: 4.16 275: 4.26 276: 4.38 277: 4.14 278: 4.44 279: 4.21 280: 4.46 281: 3.96 282: 4.03 283: 4.73 284: 3.97 285: 3.84 286: 4.32 287: 4.50 288: 4.23 289: 4.04 290: 4.11 291: 4.03 292: 3.86 293: 4.07 294: 4.38 295: 3.36 296: 3.16 297: 3.05 298: 3.11 299: 8.44 300: 1.95 301: 1.95 302: 1.92 303: 1.85 304: 1.92 305: 1.86 306: 1.93 307: 1.84 308: 1.87 309: 1.87 310: 1.90 311: 1.91 312: 1.94 313: 1.87 314: 1.95 315: 1.98 316: 1.90 317: 1.91 318: 1.96 319: 1.93 320: 1.89 321: 1.84 322: 1.85 323: 1.84 324: 1.59 325: 1.57 326: 1.92 327: 1.94 328: 1.53 329: 1.67 330: 1.88 331: 1.66 332: 1.74 333: 1.92 334: 1.94 335: 1.97 336: 2.12 337: 2.00 338: 2.45 339: 3.47 340: 1.82 341: 1.79 342: 1.77 343: 1.71 344: 1.81 345: 1.73 346: 1.70 347: 1.70 348: 1.72 349: 1.71 350: 1.71 351: 1.75 352: 1.84 353: 1.72 354: 1.77 355: 1.76 356: 1.73 357: 1.71 358: 1.72 359: 1.74 360: 1.74 361: 1.83 362: 1.56 363: 1.63 364: 1.85 365: 1.87 366: 1.58 367: 1.67 368: 1.56 369: 1.55 370: 1.79 371: 1.71 372: 1.73 373: 1.78 374: 1.73 375: 1.81 376: 1.91 377: 1.81 378: 1.78 379: 1.70 380: 1.91 381: 1.72 382: 1.73 383: 1.82 384: 1.99 385: 1.96 386: 1.85 387: 1.73 388: 1.53 389: 1.87 390: 1.78 391: 1.96 392: 1.77 393: 1.50 394: 1.80 395: 1.62 396: 1.56 397: 1.85 398: 1.64 399: 1.73 400: 1.50 401: 1.57 402: 1.79 403: 1.75 404: 1.65 405: 1.72 406: 1.72 407: 1.73 408: 1.68 409: 1.70 410: 1.63 411: 1.71 412: 1.67 413: 1.66 414: 1.59 415: 1.58 416: 1.80 417: 1.90 418: 1.95 419: 1.96 420: 1.92 421: 1.76 422: 1.70 423: 1.28 424: 1.44 425: 1.56 426: 1.67 427: 1.71 428: 1.59 429: 2.03 IR intensities (km·mol⁻¹) 1: 0.51 2: 1.00 3: 0.18 4: 0.12 5: 0.22 6: 0.48 7: 0.86 8: 0.60 9: 0.37 10: 1.07 11: 2.54 12: 4.67 13: 2.77 14: 0.10 15: 5.22 16: 2.75 17: 0.36 18: 0.14 19: 0.16 20: 0.19 21: 11.43 22: 0.08 23: 0.08 24: 0.17 25: 10.82 26: 6.59 27: 1.26 28: 4.12 29: 0.29 30: 0.73 31: 0.51 32: 22.29 33: 6.65 34: 5.91 35: 3.26 36: 8.18 37: 8.41 38: 1.78 39: 1.38 40: 3.01 41: 1.02 42: 4.50 43: 3.78 44: 10.14 45: 23.31 46: 9.94 47: 4.11 48: 17.06 49: 11.75 50: 1.49 51: 2.24 52: 3.69 53: 1.91 54: 0.61 55: 3.68 56: 3.40 57: 3.49 58: 3.28 59: 2.24 60: 11.53 61: 20.22 62: 4.71 63: 2.91 64: 1.39 65: 0.25 66: 6.22 67: 10.61 68: 15.08 69: 6.97 70: 3.87 71: 16.26 72: 14.64 73: 9.46 74: 2.06 75: 8.47 76: 17.17 77: 6.92 78: 24.30 79: 22.75 80: 18.56 81: 10.44 82: 2.51 83: 9.03 84: 8.52 85: 20.76 86: 39.89 87: 1.11 88: 3.33 89: 13.57 90: 10.14 91: 14.36 92: 7.22 93: 33.13 94: 23.22 95: 5.27 96: 39.24 97: 3.49 98: 7.23 99: 23.43 100: 3.27 101: 7.93 102: 13.88 103: 12.50 104: 1.52 105: 26.59 106: 19.11 107: 5.34 108: 0.39 109: 0.77 110: 27.09 111: 1.32 112: 30.49 113: 4.94 114: 25.69 115: 62.56 116:143.32 117: 43.79 118: 8.12 119: 13.91 120: 23.84 121: 8.75 122: 8.75 123: 31.08 124: 14.55 125: 22.77 126: 25.64 127: 4.86 128: 12.78 129: 20.20 130: 10.18 131: 9.79 132: 19.47 133: 24.18 134: 2.84 135: 7.95 136: 38.63 137: 4.65 138: 0.07 139: 0.29 140: 4.49 141: 0.77 142: 9.45 143: 8.88 144: 22.80 145: 10.42 146: 5.69 147: 16.53 148: 26.15 149: 7.82 150: 10.40 151: 11.52 152: 0.96 153: 12.28 154: 1.45 155: 0.84 156: 13.25 157: 1.82 158: 2.18 159: 6.14 160: 9.16 161: 1.97 162: 1.93 163: 29.52 164: 7.29 165: 21.20 166: 49.20 167: 21.18 168: 32.54 169: 5.70 170: 18.93 171: 14.67 172: 6.40 173: 25.98 174: 4.02 175: 19.33 176: 29.52 177: 11.43 178: 10.19 179: 5.99 180: 15.74 181: 13.91 182: 5.08 183: 0.46 184: 10.19 185: 13.18 186: 29.10 187: 1.19 188: 19.55 189: 1.18 190: 10.48 191: 3.75 192: 20.49 193: 27.62 194: 29.93 195: 45.00 196: 12.64 197: 19.44 198: 22.72 199: 18.19 200: 53.11 201: 45.18 202: 11.07 203: 7.92 204: 3.47 205: 38.52 206: 10.08 207: 33.72 208: 12.81 209: 14.56 210: 9.10 211: 5.17 212: 7.45 213: 6.75 214: 6.51 215: 93.10 216: 38.68 217: 1.95 218: 16.72 219: 58.49 220: 19.24 221: 16.12 222: 9.03 223: 2.01 224: 5.06 225: 8.51 226: 5.23 227: 14.73 228: 5.02 229: 6.29 230: 10.80 231: 17.58 232: 9.06 233: 4.08 234: 1.33 235: 20.41 236: 15.24 237: 6.86 238: 8.08 239: 13.21 240: 4.57 241: 17.85 242: 11.14 243: 20.37 244: 7.07 245: 3.02 246: 14.66 247: 63.25 248: 18.18 249: 3.43 250: 4.49 251:137.18 252: 13.82 253: 18.61 254: 19.81 255: 53.82 256: 61.33 257: 7.03 258: 9.10 259: 17.41 260: 41.38 261: 9.30 262: 52.61 263: 7.53 264: 58.65 265: 14.31 266: 19.11 267: 22.49 268: 11.92 269: 7.17 270: 49.15 271: 1.89 272: 36.98 273: 72.13 274: 12.21 275: 8.54 276:109.06 277: 34.12 278:103.36 279: 0.34 280: 4.65 281: 19.45 282: 17.85 283: 15.80 284: 3.03 285: 8.09 286: 9.45 287: 2.59 288: 12.83 289: 25.82 290: 17.15 291: 24.00 292: 2.90 293: 27.36 294: 39.45 295:121.52 296: 3.68 297: 0.94 298: 1.47 299:582.96 300: 1.24 301: 2.76 302: 0.84 303: 1.56 304: 1.93 305: 6.30 306: 2.61 307: 3.47 308: 2.17 309: 7.11 310: 3.63 311: 3.94 312: 2.49 313: 0.96 314: 0.86 315: 1.30 316: 4.75 317: 6.78 318: 6.38 319: 2.95 320: 2.78 321: 0.79 322: 1.75 323: 0.24 324: 3.40 325: 3.14 326: 5.81 327: 5.67 328: 4.93 329: 1.95 330: 3.55 331: 3.22 332: 1.89 333: 4.52 334: 2.15 335: 1.53 336: 12.87 337: 2.69 338: 13.45 339: 35.31 340: 0.31 341: 28.53 342: 22.75 343:345.74 344: 80.18 345:160.11 346: 93.03 347:138.09 348: 36.14 349:104.37 350:108.54 351:215.76 352: 85.09 353:104.96 354: 91.40 355: 32.62 356:118.14 357: 47.16 358:123.20 359: 72.06 360:178.46 361: 41.93 362: 76.92 363: 56.33 364: 58.41 365: 37.62 366: 79.79 367: 72.80 368: 69.43 369: 60.84 370: 75.05 371: 35.15 372:140.61 373: 26.91 374: 96.52 375: 46.64 376: 28.85 377: 69.62 378: 16.27 379: 10.17 380: 67.60 381: 39.24 382: 53.51 383: 16.51 384: 65.31 385:100.76 386: 9.13 387:112.18 388:126.17 389: 65.98 390: 9.12 391: 50.09 392: 66.20 393: 43.96 394: 3.55 395: 18.52 396: 56.59 397: 86.00 398:104.49 399: 20.55 400: 45.68 401: 65.06 402: 79.06 403: 57.89 404: 91.32 405:110.79 406: 98.38 407: 19.49 408: 36.82 409: 82.33 410: 80.49 411:109.05 412:115.02 413:127.09 414: 62.04 415: 68.97 416: 18.32 417: 72.64 418: 55.00 419: 59.13 420: 58.65 421: 54.16 422: 56.81 423: 45.84 424: 61.60 425: 26.10 426: 29.23 427:****** 428: 4.97 429: 14.97 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 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: 0.00 382: 0.00 383: 0.00 384: 0.00 385: 0.00 386: 0.00 387: 0.00 388: 0.00 389: 0.00 390: 0.00 391: 0.00 392: 0.00 393: 0.00 394: 0.00 395: 0.00 396: 0.00 397: 0.00 398: 0.00 399: 0.00 400: 0.00 401: 0.00 402: 0.00 403: 0.00 404: 0.00 405: 0.00 406: 0.00 407: 0.00 408: 0.00 409: 0.00 410: 0.00 411: 0.00 412: 0.00 413: 0.00 414: 0.00 415: 0.00 416: 0.00 417: 0.00 418: 0.00 419: 0.00 420: 0.00 421: 0.00 422: 0.00 423: 0.00 424: 0.00 425: 0.00 426: 0.00 427: 0.00 428: 0.00 429: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 423 : : # 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 13.95 -2.19133 ( 0.60%) -1.43470 ( 99.40%) -1.43926 2 17.44 -2.05921 ( 1.46%) -1.36861 ( 98.54%) -1.37868 3 21.92 -1.92377 ( 3.56%) -1.30085 ( 96.44%) -1.32303 4 23.99 -1.87041 ( 5.03%) -1.27414 ( 94.97%) -1.30413 5 31.06 -1.71749 ( 12.96%) -1.19757 ( 87.04%) -1.26496 6 32.07 -1.69865 ( 14.47%) -1.18814 ( 85.53%) -1.26200 7 36.91 -1.61543 ( 22.90%) -1.14643 ( 77.10%) -1.25385 8 40.38 -1.56244 ( 29.84%) -1.11986 ( 70.16%) -1.25192 9 43.84 -1.51383 ( 37.15%) -1.09547 ( 62.85%) -1.25091 10 46.84 -1.47475 ( 43.52%) -1.07586 ( 56.48%) -1.24944 11 50.95 -1.42520 ( 51.88%) -1.05097 ( 48.12%) -1.24513 12 53.84 -1.39273 ( 57.34%) -1.03464 ( 42.66%) -1.23997 13 56.43 -1.36500 ( 61.87%) -1.02070 ( 38.13%) -1.23372 14 61.42 -1.31514 ( 69.49%) -0.99560 ( 30.51%) -1.21763 15 66.30 -1.27021 ( 75.56%) -0.97296 ( 24.44%) -1.19756 16 67.70 -1.25796 ( 77.07%) -0.96678 ( 22.93%) -1.19118 17 70.06 -1.23778 ( 79.41%) -0.95659 ( 20.59%) -1.17987 18 78.47 -1.17139 ( 85.85%) -0.92305 ( 14.15%) -1.13624 19 82.80 -1.13997 ( 88.26%) -0.90713 ( 11.74%) -1.11264 20 85.14 -1.12367 ( 89.37%) -0.89887 ( 10.63%) -1.09977 21 92.49 -1.07531 ( 92.13%) -0.87432 ( 7.87%) -1.05950 22 93.90 -1.06650 ( 92.56%) -0.86984 ( 7.44%) -1.05187 23 99.22 -1.03445 ( 93.94%) -0.85353 ( 6.06%) -1.02349 24 103.54 -1.00970 ( 94.84%) -0.84090 ( 5.16%) -1.00099 25 106.42 -0.99382 ( 95.35%) -0.83279 ( 4.65%) -0.98633 26 110.74 -0.97072 ( 96.01%) -0.82098 ( 3.99%) -0.96475 27 113.61 -0.95594 ( 96.38%) -0.81340 ( 3.62%) -0.95079 28 116.07 -0.94359 ( 96.67%) -0.80707 ( 3.33%) -0.93904 29 117.01 -0.93892 ( 96.77%) -0.80467 ( 3.23%) -0.93458 30 122.62 -0.91195 ( 97.31%) -0.79081 ( 2.69%) -0.90869 31 139.37 -0.83853 ( 98.37%) -0.75286 ( 1.63%) -0.83714 32 146.79 -0.80902 ( 98.67%) -0.73751 ( 1.33%) -0.80807 33 151.94 -0.78945 ( 98.84%) -0.72729 ( 1.16%) -0.78873 34 156.72 -0.77191 ( 98.97%) -0.71811 ( 1.03%) -0.77136 35 161.72 -0.75418 ( 99.09%) -0.70880 ( 0.91%) -0.75377 36 165.90 -0.73984 ( 99.18%) -0.70125 ( 0.82%) -0.73953 37 174.68 -0.71094 ( 99.33%) -0.68597 ( 0.67%) -0.71077 38 182.77 -0.68573 ( 99.44%) -0.67256 ( 0.56%) -0.68566 39 188.70 -0.66801 ( 99.51%) -0.66309 ( 0.49%) -0.66798 40 199.44 -0.63752 ( 99.61%) -0.64670 ( 0.39%) -0.63756 41 200.85 -0.63366 ( 99.62%) -0.64461 ( 0.38%) -0.63370 42 204.21 -0.62458 ( 99.64%) -0.63970 ( 0.36%) -0.62463 43 207.66 -0.61543 ( 99.67%) -0.63474 ( 0.33%) -0.61550 44 214.79 -0.59707 ( 99.71%) -0.62474 ( 0.29%) -0.59715 45 219.01 -0.58654 ( 99.73%) -0.61897 ( 0.27%) -0.58663 46 226.44 -0.56857 ( 99.76%) -0.60909 ( 0.24%) -0.56866 47 229.13 -0.56223 ( 99.77%) -0.60558 ( 0.23%) -0.56232 48 231.44 -0.55686 ( 99.78%) -0.60261 ( 0.22%) -0.55696 49 237.69 -0.54266 ( 99.80%) -0.59472 ( 0.20%) -0.54276 50 241.09 -0.53513 ( 99.82%) -0.59052 ( 0.18%) -0.53523 51 246.36 -0.52369 ( 99.83%) -0.58411 ( 0.17%) -0.52379 52 256.65 -0.50222 ( 99.86%) -0.57199 ( 0.14%) -0.50232 53 261.60 -0.49227 ( 99.87%) -0.56633 ( 0.13%) -0.49237 54 266.42 -0.48279 ( 99.88%) -0.56092 ( 0.12%) -0.48289 55 269.39 -0.47707 ( 99.88%) -0.55764 ( 0.12%) -0.47717 56 286.11 -0.44629 ( 99.91%) -0.53980 ( 0.09%) -0.44637 57 297.69 -0.42631 ( 99.92%) -0.52804 ( 0.08%) -0.42639 58 299.29 -0.42363 ( 99.92%) -0.52646 ( 0.08%) -0.42371 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.211E+28 36173.493 221.446 227.653 ROT 0.102E+09 888.752 2.981 39.622 INT 0.215E+36 37062.246 224.427 267.275 TR 0.246E+29 1481.254 4.968 46.126 TOT 38543.4995 229.3954 313.4008 1311.2689 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.614230E-01 0.134237E+01 0.148907E+00 0.119346E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -171.074444200663 Eh :: ::.................................................:: :: total energy -172.267907757401 Eh :: :: zero point energy 1.280947409047 Eh :: :: G(RRHO) w/o ZPVE -0.087483852309 Eh :: :: G(RRHO) contrib. 1.193463556738 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -172.267907757401 Eh | | TOTAL ENTHALPY -170.925537372101 Eh | | TOTAL FREE ENERGY -171.074444200663 Eh | | GRADIENT NORM 0.000373854361 Eh/α | | HOMO-LUMO GAP 1.331977930492 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:31:48.520 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 44.425 sec * cpu-time: 0 d, 0 h, 20 min, 10.760 sec * ratio c/w: 11.595 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.475 sec * cpu-time: 0 d, 0 h, 0 min, 5.634 sec * ratio c/w: 11.860 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 39.660 sec * cpu-time: 0 d, 0 h, 7 min, 43.948 sec * ratio c/w: 11.698 speedup analytical hessian: * wall-time: 0 d, 0 h, 1 min, 3.823 sec * cpu-time: 0 d, 0 h, 12 min, 18.409 sec * ratio c/w: 11.570 speedup