----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:29:00.406 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node318 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 111111111111112222 # atoms in fragment 1/2: 86 4 fragment masses (1/2) : 773.65 17.03 CMA distance (Bohr) : 4.847 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 249 : : # atomic orbitals 248 : : # shells 142 : : # electrons 270 : : 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 -152.0089569 -0.152009E+03 0.725E+00 1.06 0.0 T 2 -150.5993238 0.140963E+01 0.894E+00 0.04 1.0 T 3 -153.5955891 -0.299627E+01 0.313E+00 0.20 1.0 T 4 -153.7179094 -0.122320E+00 0.310E+00 0.51 1.0 T 5 -153.6998611 0.180483E-01 0.151E+00 0.25 1.0 T 6 -153.7401266 -0.402655E-01 0.123E+00 0.08 1.0 T 7 -153.7824454 -0.423188E-01 0.674E-01 0.37 1.0 T 8 -153.7858492 -0.340381E-02 0.281E-01 0.36 1.0 T 9 -153.7878737 -0.202458E-02 0.216E-01 0.21 1.0 T 10 -153.7882244 -0.350695E-03 0.119E-01 0.19 1.0 T 11 -153.7882935 -0.690189E-04 0.746E-02 0.23 1.0 T 12 -153.7885179 -0.224430E-03 0.382E-02 0.19 1.0 T 13 -153.7885342 -0.163124E-04 0.260E-02 0.20 1.0 T 14 -153.7885484 -0.142265E-04 0.146E-02 0.19 1.0 T 15 -153.7885512 -0.280553E-05 0.779E-03 0.20 1.4 T 16 -153.7885521 -0.885766E-06 0.529E-03 0.20 2.0 T 17 -153.7885532 -0.107092E-05 0.111E-03 0.20 9.5 T 18 -153.7885532 -0.243610E-07 0.505E-04 0.20 20.9 T 19 -153.7885532 0.551609E-09 0.413E-04 0.20 25.5 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8575574 -23.3353 ... ... ... ... 130 2.0000 -0.4200860 -11.4311 131 2.0000 -0.4149773 -11.2921 132 2.0000 -0.4089645 -11.1285 133 2.0000 -0.3940193 -10.7218 134 2.0000 -0.3810693 -10.3694 135 1.0000 -0.3500211 -9.5246 136 0.9779 -0.3340075 -9.0888 (HOMO) 137 0.0212 -0.3267638 -8.8917 (LUMO) 138 0.0009 -0.3237597 -8.8099 139 -0.3141173 -8.5476 140 -0.3091203 -8.4116 141 -0.3081417 -8.3850 ... ... ... 248 1.4572540 39.6539 ------------------------------------------------------------- HL-Gap 0.0072438 Eh 0.1971 eV Fermi-level -0.3479757 Eh -9.4689 eV transition dipole moment (au) for excitation: 135 136 X Y Z -0.4139 -1.7724 -1.2428 total (au/Debye): 2.204 5.602 dE (eV) : 0.436 oscillator strength : 0.73336E-01 SCC (total) 0 d, 0 h, 0 min, 0.313 sec SCC setup ... 0 min, 0.003 sec ( 0.939%) Dispersion ... 0 min, 0.003 sec ( 0.916%) classical contributions ... 0 min, 0.000 sec ( 0.060%) integral evaluation ... 0 min, 0.011 sec ( 3.498%) iterations ... 0 min, 0.205 sec ( 65.403%) molecular gradient ... 0 min, 0.039 sec ( 12.438%) printout ... 0 min, 0.052 sec ( 16.727%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -152.046710135761 Eh :: :: total w/o Gsasa/hb -152.007938118173 Eh :: :: gradient norm 0.079116911114 Eh/a0 :: :: HOMO-LUMO gap 0.197112585968 eV :: ::.................................................:: :: SCC energy -153.788553210125 Eh :: :: -> isotropic ES 0.310186983081 Eh :: :: -> anisotropic ES -0.007263585755 Eh :: :: -> anisotropic XC 0.048919026483 Eh :: :: -> dispersion -0.124280357110 Eh :: :: -> Gsolv -0.096661138724 Eh :: :: -> Gelec -0.057889121136 Eh :: :: -> Gsasa -0.043295897460 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.738257867604 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 270 : : ANC micro-cycles 20 : : degrees of freedom 264 : :.................................................: : 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 1.0017547040655920E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010074 0.010108 0.010237 0.010294 0.010427 0.010652 0.010799 0.010846 0.011068 0.011239 0.011359 Highest eigenvalues 2.054428 2.077847 2.088750 2.109710 2.114272 2.117114 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -153.7885532 -0.153789E+03 0.197E-04 0.20 0.0 T 2 -153.7885532 0.334438E-08 0.475E-04 0.20 22.2 T 3 -153.7885532 -0.348507E-08 0.145E-04 0.20 72.8 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.038 sec * total energy : -152.0467101 Eh change -0.5765230E-08 Eh gradient norm : 0.0791187 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3627424 α lambda -0.1449348E-01 maximum displ.: 0.0847153 α in ANC's #63, #62, #58, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -153.8645167 -0.153865E+03 0.186E-01 0.17 0.0 T 2 -153.8592220 0.529478E-02 0.398E-01 0.38 1.0 T 3 -153.8653604 -0.613847E-02 0.142E-01 0.24 1.0 T 4 -153.8656892 -0.328760E-03 0.908E-02 0.20 1.0 T 5 -153.8649906 0.698549E-03 0.125E-01 0.17 1.0 T 6 -153.8656189 -0.628279E-03 0.461E-02 0.20 1.0 T 7 -153.8657044 -0.854936E-04 0.219E-02 0.21 1.0 T 8 -153.8657345 -0.300807E-04 0.824E-03 0.20 1.3 T 9 -153.8657358 -0.129855E-05 0.476E-03 0.20 2.2 T 10 -153.8657359 -0.114661E-06 0.256E-03 0.20 4.1 T 11 -153.8657361 -0.209880E-06 0.149E-03 0.20 7.1 T 12 -153.8657361 -0.202587E-07 0.471E-04 0.20 22.4 T 13 -153.8657361 -0.516212E-08 0.328E-04 0.20 32.1 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.039 sec * total energy : -152.0567504 Eh change -0.1004024E-01 Eh gradient norm : 0.0299605 Eh/α predicted -0.8206515E-02 ( -18.26%) displ. norm : 0.4453634 α lambda -0.5823013E-02 maximum displ.: 0.1392970 α in ANC's #18, #12, #30, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -153.9054398 -0.153905E+03 0.273E-01 0.13 0.0 T 2 -153.8861567 0.192831E-01 0.893E-01 0.50 1.0 T 3 -153.9066959 -0.205392E-01 0.239E-01 0.33 1.0 T 4 -153.9084635 -0.176763E-02 0.143E-01 0.26 1.0 T 5 -153.9090306 -0.567085E-03 0.849E-02 0.17 1.0 T 6 -153.9091498 -0.119171E-03 0.563E-02 0.18 1.0 T 7 -153.9092804 -0.130602E-03 0.205E-02 0.19 1.0 T 8 -153.9092942 -0.138481E-04 0.839E-03 0.19 1.3 T 9 -153.9092951 -0.932774E-06 0.358E-03 0.19 2.9 T 10 -153.9092953 -0.208095E-06 0.187E-03 0.19 5.7 T 11 -153.9092952 0.190659E-06 0.260E-03 0.19 4.1 T 12 -153.9092954 -0.291242E-06 0.684E-04 0.19 15.4 T 13 -153.9092955 -0.126192E-07 0.275E-04 0.19 38.3 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.038 sec * total energy : -152.0605326 Eh change -0.3782255E-02 Eh gradient norm : 0.0123412 Eh/α predicted -0.3494556E-02 ( -7.61%) displ. norm : 0.4334900 α lambda -0.2320964E-02 maximum displ.: 0.1600521 α in ANC's #12, #18, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -153.9122605 -0.153912E+03 0.343E-01 0.12 0.0 T 2 -153.8849069 0.273536E-01 0.116E+00 0.53 1.0 T 3 -153.9134883 -0.285814E-01 0.358E-01 0.32 1.0 T 4 -153.9158571 -0.236875E-02 0.258E-01 0.28 1.0 T 5 -153.9181202 -0.226308E-02 0.939E-02 0.20 1.0 T 6 -153.9183953 -0.275153E-03 0.466E-02 0.17 1.0 T 7 -153.9183705 0.248675E-04 0.470E-02 0.17 1.0 T 8 -153.9184521 -0.816308E-04 0.152E-02 0.17 1.0 T 9 -153.9184576 -0.556327E-05 0.767E-03 0.18 1.4 T 10 -153.9184591 -0.140526E-05 0.339E-03 0.18 3.1 T 11 -153.9184594 -0.382482E-06 0.193E-03 0.18 5.5 T 12 -153.9184596 -0.136650E-06 0.504E-04 0.18 20.9 T 13 -153.9184596 0.390602E-08 0.494E-04 0.18 21.3 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.039 sec * total energy : -152.0623207 Eh change -0.1788084E-02 Eh gradient norm : 0.0130975 Eh/α predicted -0.1378553E-02 ( -22.90%) displ. norm : 0.5709252 α lambda -0.2160865E-02 maximum displ.: 0.2416136 α in ANC's #12, #15, #18, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -153.9063888 -0.153906E+03 0.535E-01 0.10 0.0 T 2 -153.8508157 0.555732E-01 0.181E+00 0.63 1.0 T 3 -153.9091372 -0.583215E-01 0.547E-01 0.33 1.0 T 4 -153.9130013 -0.386405E-02 0.407E-01 0.28 1.0 T 5 -153.9176463 -0.464507E-02 0.174E-01 0.20 1.0 T 6 -153.9185977 -0.951356E-03 0.370E-02 0.16 1.0 T 7 -153.9182475 0.350231E-03 0.103E-01 0.14 1.0 T 8 -153.9186008 -0.353358E-03 0.103E-02 0.16 1.0 T 9 -153.9185910 0.979967E-05 0.154E-02 0.16 1.0 T 10 -153.9186039 -0.128659E-04 0.317E-03 0.16 3.3 T 11 -153.9186036 0.308514E-06 0.429E-03 0.16 2.5 T 12 -153.9186040 -0.440798E-06 0.773E-04 0.16 13.6 T 13 -153.9186040 -0.116985E-07 0.756E-04 0.16 13.9 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.038 sec * total energy : -152.0639697 Eh change -0.1648931E-02 Eh gradient norm : 0.0111367 Eh/α predicted -0.1432608E-02 ( -13.12%) displ. norm : 0.5605048 α lambda -0.1491968E-02 maximum displ.: 0.2690977 α in ANC's #12, #15, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -153.9057597 -0.153906E+03 0.510E-01 0.10 0.0 T 2 -153.8535181 0.522415E-01 0.180E+00 0.59 1.0 T 3 -153.9057023 -0.521842E-01 0.594E-01 0.30 1.0 T 4 -153.9096496 -0.394731E-02 0.448E-01 0.25 1.0 T 5 -153.9154424 -0.579275E-02 0.145E-01 0.17 1.0 T 6 -153.9159529 -0.510541E-03 0.658E-02 0.14 1.0 T 7 -153.9158914 0.614859E-04 0.727E-02 0.14 1.0 T 8 -153.9160585 -0.167094E-03 0.109E-02 0.15 1.0 T 9 -153.9160531 0.542641E-05 0.159E-02 0.15 1.0 T 10 -153.9160650 -0.118569E-04 0.237E-03 0.15 4.4 T 11 -153.9160650 -0.414649E-07 0.294E-03 0.15 3.6 T 12 -153.9160652 -0.153889E-06 0.817E-04 0.15 12.9 T 13 -153.9160652 0.310689E-08 0.112E-03 0.15 9.4 T 14 -153.9160652 -0.328839E-07 0.312E-04 0.15 33.8 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.039 sec * total energy : -152.0651019 Eh change -0.1132199E-02 Eh gradient norm : 0.0082074 Eh/α predicted -0.9803628E-03 ( -13.41%) displ. norm : 0.5175378 α lambda -0.1034090E-02 maximum displ.: 0.2578555 α in ANC's #12, #11, #15, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -153.9105433 -0.153911E+03 0.368E-01 0.10 0.0 T 2 -153.8772820 0.332613E-01 0.140E+00 0.47 1.0 T 3 -153.9080756 -0.307936E-01 0.498E-01 0.26 1.0 T 4 -153.9115456 -0.347007E-02 0.354E-01 0.22 1.0 T 5 -153.9152386 -0.369298E-02 0.814E-02 0.13 1.0 T 6 -153.9150256 0.213039E-03 0.127E-01 0.13 1.0 T 7 -153.9154475 -0.421922E-03 0.474E-02 0.15 1.0 T 8 -153.9154505 -0.297885E-05 0.355E-02 0.15 1.0 T 9 -153.9154922 -0.417354E-04 0.383E-03 0.14 2.8 T 10 -153.9154924 -0.162198E-06 0.436E-03 0.14 2.4 T 11 -153.9154923 0.597909E-07 0.514E-03 0.14 2.1 T 12 -153.9154930 -0.678196E-06 0.117E-03 0.14 9.0 T 13 -153.9154930 -0.188917E-07 0.917E-04 0.14 11.5 T 14 -153.9154930 -0.191483E-07 0.580E-04 0.14 18.2 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.039 sec * total energy : -152.0659164 Eh change -0.8145051E-03 Eh gradient norm : 0.0074225 Eh/α predicted -0.6555333E-03 ( -19.52%) displ. norm : 0.5294094 α lambda -0.8915138E-03 maximum displ.: 0.2616307 α in ANC's #12, #11, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -153.9150105 -0.153915E+03 0.215E-01 0.12 0.0 T 2 -153.8975457 0.174648E-01 0.952E-01 0.35 1.0 T 3 -153.9131630 -0.156173E-01 0.328E-01 0.21 1.0 T 4 -153.9156317 -0.246869E-02 0.186E-01 0.17 1.0 T 5 -153.9150592 0.572522E-03 0.225E-01 0.12 1.0 T 6 -153.9163356 -0.127645E-02 0.961E-02 0.13 1.0 T 7 -153.9165433 -0.207649E-03 0.830E-02 0.15 1.0 T 8 -153.9166236 -0.803774E-04 0.475E-02 0.15 1.0 T 9 -153.9166888 -0.651345E-04 0.156E-02 0.14 1.0 T 10 -153.9166907 -0.190579E-05 0.136E-02 0.14 1.0 T 11 -153.9166942 -0.353123E-05 0.673E-03 0.14 1.6 T 12 -153.9166956 -0.140240E-05 0.595E-04 0.14 17.7 T 13 -153.9166956 0.165957E-08 0.450E-04 0.14 23.4 T 14 -153.9166956 0.692907E-08 0.642E-04 0.14 16.4 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.039 sec * total energy : -152.0666201 Eh change -0.7037009E-03 Eh gradient norm : 0.0077312 Eh/α predicted -0.5706916E-03 ( -18.90%) displ. norm : 0.5369550 α lambda -0.7434526E-03 maximum displ.: 0.2564347 α in ANC's #12, #11, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -153.9175278 -0.153918E+03 0.164E-01 0.12 0.0 T 2 -153.9059974 0.115305E-01 0.766E-01 0.29 1.0 T 3 -153.9171398 -0.111424E-01 0.202E-01 0.17 1.0 T 4 -153.9182688 -0.112901E-02 0.794E-02 0.14 1.0 T 5 -153.9179856 0.283249E-03 0.119E-01 0.13 1.0 T 6 -153.9182502 -0.264663E-03 0.550E-02 0.13 1.0 T 7 -153.9183173 -0.670401E-04 0.391E-02 0.15 1.0 T 8 -153.9183583 -0.410403E-04 0.625E-03 0.14 1.7 T 9 -153.9183597 -0.142487E-05 0.179E-03 0.14 5.9 T 10 -153.9183595 0.213360E-06 0.337E-03 0.14 3.1 T 11 -153.9183597 -0.209193E-06 0.145E-03 0.14 7.3 T 12 -153.9183598 -0.627517E-07 0.777E-04 0.14 13.6 T 13 -153.9183598 -0.141224E-07 0.178E-04 0.14 59.1 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.039 sec * total energy : -152.0671919 Eh change -0.5718897E-03 Eh gradient norm : 0.0073385 Eh/α predicted -0.4789032E-03 ( -16.26%) displ. norm : 0.4929132 α lambda -0.5568218E-03 maximum displ.: 0.2198200 α in ANC's #12, #11, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -153.9207733 -0.153921E+03 0.787E-02 0.14 0.0 T 2 -153.9193229 0.145047E-02 0.245E-01 0.18 1.0 T 3 -153.9208443 -0.152147E-02 0.563E-02 0.14 1.0 T 4 -153.9208507 -0.638161E-05 0.442E-02 0.14 1.0 T 5 -153.9207675 0.831830E-04 0.580E-02 0.14 1.0 T 6 -153.9208683 -0.100750E-03 0.146E-02 0.14 1.0 T 7 -153.9208722 -0.392016E-05 0.320E-03 0.14 3.3 T 8 -153.9208722 -0.107794E-07 0.301E-03 0.14 3.5 T 9 -153.9208725 -0.322168E-06 0.970E-04 0.14 10.9 T 10 -153.9208725 0.262234E-07 0.935E-04 0.14 11.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0675886 Eh change -0.3966354E-03 Eh gradient norm : 0.0055481 Eh/α predicted -0.3460575E-03 ( -12.75%) displ. norm : 0.4032162 α lambda -0.3345372E-03 maximum displ.: 0.1625445 α in ANC's #12, #11, #4, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -153.9207696 -0.153921E+03 0.975E-02 0.13 0.0 T 2 -153.9169884 0.378121E-02 0.440E-01 0.20 1.0 T 3 -153.9209022 -0.391385E-02 0.694E-02 0.15 1.0 T 4 -153.9209978 -0.955297E-04 0.582E-02 0.15 1.0 T 5 -153.9209460 0.517740E-04 0.724E-02 0.14 1.0 T 6 -153.9209843 -0.382724E-04 0.511E-02 0.14 1.0 T 7 -153.9210662 -0.819153E-04 0.147E-02 0.15 1.0 T 8 -153.9210773 -0.110783E-04 0.207E-03 0.14 5.1 T 9 -153.9210774 -0.101230E-06 0.638E-04 0.14 16.5 T 10 -153.9210773 0.295031E-07 0.992E-04 0.14 10.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.039 sec * total energy : -152.0678043 Eh change -0.2156892E-03 Eh gradient norm : 0.0055512 Eh/α predicted -0.1944656E-03 ( -9.84%) displ. norm : 0.2843301 α lambda -0.2288246E-03 maximum displ.: 0.1128561 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -153.9235195 -0.153924E+03 0.486E-02 0.15 0.0 T 2 -153.9233122 0.207262E-03 0.133E-01 0.14 1.0 T 3 -153.9234917 -0.179473E-03 0.443E-02 0.15 1.0 T 4 -153.9233796 0.112136E-03 0.663E-02 0.14 1.0 T 5 -153.9235415 -0.161955E-03 0.256E-02 0.14 1.0 T 6 -153.9235429 -0.134537E-05 0.850E-03 0.14 1.2 T 7 -153.9235441 -0.122301E-05 0.285E-03 0.14 3.7 T 8 -153.9235443 -0.199655E-06 0.158E-03 0.14 6.7 T 9 -153.9235443 -0.523336E-07 0.540E-04 0.14 19.5 T 10 -153.9235443 0.154908E-07 0.762E-04 0.14 13.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0679490 Eh change -0.1447004E-03 Eh gradient norm : 0.0049771 Eh/α predicted -0.1236631E-03 ( -14.54%) displ. norm : 0.2277424 α lambda -0.1541613E-03 maximum displ.: 0.1033480 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -153.9231569 -0.153923E+03 0.349E-02 0.14 0.0 T 2 -153.9226431 0.513774E-03 0.136E-01 0.16 1.0 T 3 -153.9231650 -0.521895E-03 0.262E-02 0.15 1.0 T 4 -153.9231600 0.503335E-05 0.262E-02 0.14 1.0 T 5 -153.9231744 -0.143948E-04 0.118E-02 0.14 1.0 T 6 -153.9231793 -0.491647E-05 0.380E-03 0.14 2.8 T 7 -153.9231795 -0.191163E-06 0.164E-03 0.14 6.4 T 8 -153.9231795 0.399362E-08 0.165E-03 0.14 6.4 T 9 -153.9231796 -0.791812E-07 0.331E-04 0.14 31.8 T 10 -153.9231796 -0.132181E-08 0.231E-04 0.14 45.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0680720 Eh change -0.1230598E-03 Eh gradient norm : 0.0046208 Eh/α predicted -0.8107895E-04 ( -34.11%) displ. norm : 0.3356283 α lambda -0.2425185E-03 maximum displ.: 0.1546472 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -153.9232298 -0.153923E+03 0.514E-02 0.14 0.0 T 2 -153.9227902 0.439637E-03 0.123E-01 0.16 1.0 T 3 -153.9231723 -0.382088E-03 0.825E-02 0.14 1.0 T 4 -153.9232313 -0.590716E-04 0.301E-02 0.14 1.0 T 5 -153.9232426 -0.113022E-04 0.284E-02 0.14 1.0 T 6 -153.9232476 -0.500112E-05 0.108E-02 0.14 1.0 T 7 -153.9232504 -0.278319E-05 0.242E-03 0.14 4.4 T 8 -153.9232504 -0.259701E-08 0.250E-03 0.14 4.2 T 9 -153.9232506 -0.170420E-06 0.941E-04 0.14 11.2 T 10 -153.9232506 -0.615330E-08 0.745E-04 0.14 14.2 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0682466 Eh change -0.1745970E-03 Eh gradient norm : 0.0037950 Eh/α predicted -0.1349241E-03 ( -22.72%) displ. norm : 0.4219930 α lambda -0.2514087E-03 maximum displ.: 0.1996968 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -153.9194251 -0.153919E+03 0.666E-02 0.13 0.0 T 2 -153.9167663 0.265874E-02 0.315E-01 0.19 1.0 T 3 -153.9193080 -0.254168E-02 0.697E-02 0.15 1.0 T 4 -153.9192009 0.107154E-03 0.978E-02 0.13 1.0 T 5 -153.9193793 -0.178389E-03 0.663E-02 0.13 1.0 T 6 -153.9195083 -0.129003E-03 0.306E-02 0.14 1.0 T 7 -153.9195374 -0.291634E-04 0.566E-03 0.14 1.9 T 8 -153.9195381 -0.648350E-06 0.202E-03 0.14 5.2 T 9 -153.9195381 -0.395116E-07 0.928E-04 0.14 11.4 T 10 -153.9195381 0.134611E-07 0.126E-03 0.14 8.4 T 11 -153.9195381 -0.309288E-07 0.393E-04 0.14 26.8 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.039 sec * total energy : -152.0684063 Eh change -0.1596387E-03 Eh gradient norm : 0.0077660 Eh/α predicted -0.1480919E-03 ( -7.23%) displ. norm : 0.3841347 α lambda -0.2477861E-03 maximum displ.: 0.1855515 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -153.9195121 -0.153920E+03 0.515E-02 0.14 0.0 T 2 -153.9194560 0.561006E-04 0.595E-02 0.14 1.0 T 3 -153.9192848 0.171128E-03 0.985E-02 0.13 1.0 T 4 -153.9195120 -0.227146E-03 0.378E-02 0.14 1.0 T 5 -153.9195150 -0.305120E-05 0.309E-02 0.14 1.0 T 6 -153.9195190 -0.398237E-05 0.987E-03 0.14 1.1 T 7 -153.9195217 -0.264225E-05 0.236E-03 0.14 4.5 T 8 -153.9195216 0.383418E-07 0.246E-03 0.14 4.3 T 9 -153.9195218 -0.189166E-06 0.932E-04 0.14 11.3 T 10 -153.9195218 -0.212115E-07 0.466E-04 0.14 22.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.039 sec * total energy : -152.0686096 Eh change -0.2033749E-03 Eh gradient norm : 0.0063863 Eh/α predicted -0.1421774E-03 ( -30.09%) displ. norm : 0.5263687 α lambda -0.3645221E-03 maximum displ.: 0.2604180 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -153.9201551 -0.153920E+03 0.637E-02 0.14 0.0 T 2 -153.9201319 0.232053E-04 0.655E-02 0.14 1.0 T 3 -153.9201046 0.273133E-04 0.720E-02 0.15 1.0 T 4 -153.9198177 0.286841E-03 0.114E-01 0.13 1.0 T 5 -153.9201404 -0.322696E-03 0.417E-02 0.14 1.0 T 6 -153.9201654 -0.249332E-04 0.537E-03 0.14 2.0 T 7 -153.9201661 -0.704227E-06 0.166E-03 0.14 6.3 T 8 -153.9201660 0.632536E-07 0.158E-03 0.14 6.7 T 9 -153.9201660 -0.374667E-07 0.122E-03 0.14 8.7 T 10 -153.9201661 -0.552353E-07 0.392E-04 0.14 26.9 T 11 -153.9201661 -0.287292E-08 0.151E-04 0.14 70.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.039 sec * total energy : -152.0689053 Eh change -0.2956371E-03 Eh gradient norm : 0.0054827 Eh/α predicted -0.2327609E-03 ( -21.27%) displ. norm : 0.6058133 α lambda -0.3649727E-03 maximum displ.: 0.3067126 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -153.9211487 -0.153921E+03 0.656E-02 0.14 0.0 T 2 -153.9209518 0.196907E-03 0.834E-02 0.15 1.0 T 3 -153.9208683 0.835144E-04 0.123E-01 0.13 1.0 T 4 -153.9206298 0.238419E-03 0.116E-01 0.13 1.0 T 5 -153.9210180 -0.388152E-03 0.679E-02 0.14 1.0 T 6 -153.9211607 -0.142667E-03 0.930E-03 0.14 1.1 T 7 -153.9211651 -0.449123E-05 0.301E-03 0.14 3.5 T 8 -153.9211653 -0.172752E-06 0.125E-03 0.14 8.4 T 9 -153.9211653 -0.142049E-08 0.103E-03 0.14 10.2 T 10 -153.9211653 -0.895014E-08 0.340E-04 0.14 31.0 T 11 -153.9211653 0.289702E-09 0.329E-04 0.14 32.1 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.039 sec * total energy : -152.0691838 Eh change -0.2785709E-03 Eh gradient norm : 0.0052754 Eh/α predicted -0.2494668E-03 ( -10.45%) displ. norm : 0.5951450 α lambda -0.2839275E-03 maximum displ.: 0.3097608 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -153.9202636 -0.153920E+03 0.648E-02 0.14 0.0 T 2 -153.9201190 0.144602E-03 0.690E-02 0.15 1.0 T 3 -153.9195183 0.600753E-03 0.180E-01 0.13 1.0 T 4 -153.9196431 -0.124828E-03 0.123E-01 0.13 1.0 T 5 -153.9202027 -0.559627E-03 0.585E-02 0.14 1.0 T 6 -153.9202731 -0.703305E-04 0.151E-02 0.14 1.0 T 7 -153.9202777 -0.468074E-05 0.355E-03 0.15 3.0 T 8 -153.9202780 -0.266207E-06 0.154E-03 0.15 6.9 T 9 -153.9202780 -0.358507E-07 0.885E-04 0.15 11.9 T 10 -153.9202780 -0.504545E-08 0.318E-04 0.15 33.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0694013 Eh change -0.2174532E-03 Eh gradient norm : 0.0061710 Eh/α predicted -0.1922481E-03 ( -11.59%) displ. norm : 0.5092899 α lambda -0.2647185E-03 maximum displ.: 0.2816280 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -153.9246984 -0.153925E+03 0.547E-02 0.15 0.0 T 2 -153.9246821 0.162898E-04 0.418E-02 0.15 1.0 T 3 -153.9245423 0.139838E-03 0.660E-02 0.14 1.0 T 4 -153.9246326 -0.903385E-04 0.696E-02 0.15 1.0 T 5 -153.9246079 0.247298E-04 0.675E-02 0.14 1.0 T 6 -153.9246832 -0.752991E-04 0.295E-02 0.15 1.0 T 7 -153.9247087 -0.255571E-04 0.244E-03 0.15 4.3 T 8 -153.9247089 -0.140057E-06 0.124E-03 0.15 8.5 T 9 -153.9247089 -0.180564E-07 0.492E-04 0.15 21.4 T 10 -153.9247089 -0.216238E-08 0.223E-04 0.15 47.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0695892 Eh change -0.1879404E-03 Eh gradient norm : 0.0049910 Eh/α predicted -0.1666910E-03 ( -11.31%) displ. norm : 0.5986446 α lambda -0.2496254E-03 maximum displ.: 0.3217509 α in ANC's #1, #3, #4, ... * RMSD in coord.: 0.7403708 α energy gain -0.2287911E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9996946812497406E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010061 0.010175 0.010271 0.010350 0.010459 0.010567 0.010789 0.010934 0.011174 0.011507 0.011599 Highest eigenvalues 2.122681 2.127985 2.152999 2.177916 2.178090 2.184052 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -153.9210043 -0.153921E+03 0.792E-02 0.14 0.0 T 2 -153.9170583 0.394595E-02 0.391E-01 0.21 1.0 T 3 -153.9206272 -0.356886E-02 0.119E-01 0.17 1.0 T 4 -153.9201916 0.435587E-03 0.160E-01 0.14 1.0 T 5 -153.9206547 -0.463070E-03 0.124E-01 0.14 1.0 T 6 -153.9211805 -0.525847E-03 0.126E-02 0.15 1.0 T 7 -153.9211802 0.310830E-06 0.152E-02 0.15 1.0 T 8 -153.9211876 -0.737696E-05 0.251E-03 0.15 4.2 T 9 -153.9211877 -0.825940E-07 0.160E-03 0.15 6.6 T 10 -153.9211876 0.407408E-07 0.204E-03 0.15 5.2 T 11 -153.9211877 -0.104023E-06 0.636E-04 0.15 16.6 T 12 -153.9211878 -0.130219E-07 0.404E-04 0.15 26.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.039 sec * total energy : -152.0697561 Eh change -0.1668550E-03 Eh gradient norm : 0.0069400 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0599923 α lambda -0.1131467E-03 maximum displ.: 0.0285738 α in ANC's #1, #15, #10, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -153.9238589 -0.153924E+03 0.203E-02 0.15 0.0 T 2 -153.9237915 0.674274E-04 0.618E-02 0.16 1.0 T 3 -153.9238456 -0.541505E-04 0.326E-02 0.15 1.0 T 4 -153.9238625 -0.168681E-04 0.599E-03 0.15 1.8 T 5 -153.9238583 0.419820E-05 0.992E-03 0.15 1.1 T 6 -153.9238624 -0.412287E-05 0.310E-03 0.15 3.4 T 7 -153.9238626 -0.176876E-06 0.159E-03 0.15 6.6 T 8 -153.9238627 -0.533225E-07 0.811E-04 0.15 13.0 T 9 -153.9238627 -0.177823E-07 0.391E-04 0.15 27.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.0698394 Eh change -0.8328985E-04 Eh gradient norm : 0.0025383 Eh/α predicted -0.5682767E-04 ( -31.77%) displ. norm : 0.1154529 α lambda -0.9181470E-04 maximum displ.: 0.0593379 α in ANC's #1, #10, #15, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -153.9258530 -0.153926E+03 0.315E-02 0.15 0.0 T 2 -153.9254238 0.429190E-03 0.140E-01 0.16 1.0 T 3 -153.9258658 -0.441962E-03 0.260E-02 0.15 1.0 T 4 -153.9258691 -0.336713E-05 0.966E-03 0.15 1.1 T 5 -153.9258632 0.591252E-05 0.111E-02 0.15 1.0 T 6 -153.9258678 -0.459897E-05 0.653E-03 0.15 1.6 T 7 -153.9258694 -0.157514E-05 0.194E-03 0.15 5.4 T 8 -153.9258694 -0.195452E-07 0.751E-04 0.15 14.0 T 9 -153.9258694 -0.919493E-08 0.494E-04 0.15 21.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.0699048 Eh change -0.6539982E-04 Eh gradient norm : 0.0023131 Eh/α predicted -0.4652152E-04 ( -28.87%) displ. norm : 0.1513504 α lambda -0.7161202E-04 maximum displ.: 0.0802131 α in ANC's #1, #10, #15, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -153.9263465 -0.153926E+03 0.390E-02 0.15 0.0 T 2 -153.9254422 0.904299E-03 0.201E-01 0.17 1.0 T 3 -153.9263720 -0.929783E-03 0.210E-02 0.15 1.0 T 4 -153.9263745 -0.252891E-05 0.164E-02 0.15 1.0 T 5 -153.9263744 0.933714E-07 0.118E-02 0.15 1.0 T 6 -153.9263786 -0.421206E-05 0.301E-03 0.15 3.5 T 7 -153.9263786 0.432755E-07 0.173E-03 0.15 6.1 T 8 -153.9263787 -0.772066E-07 0.101E-03 0.15 10.4 T 9 -153.9263787 -0.295753E-07 0.310E-04 0.15 34.0 T 10 -153.9263787 0.181675E-07 0.679E-04 0.15 15.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0699615 Eh change -0.5668937E-04 Eh gradient norm : 0.0035477 Eh/α predicted -0.3665376E-04 ( -35.34%) displ. norm : 0.2018498 α lambda -0.7975574E-04 maximum displ.: 0.1102539 α in ANC's #1, #10, #15, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -153.9256338 -0.153926E+03 0.488E-02 0.15 0.0 T 2 -153.9241124 0.152142E-02 0.260E-01 0.18 1.0 T 3 -153.9256626 -0.155028E-02 0.289E-02 0.15 1.0 T 4 -153.9256427 0.199895E-04 0.380E-02 0.15 1.0 T 5 -153.9256820 -0.393727E-04 0.156E-02 0.15 1.0 T 6 -153.9256811 0.971752E-06 0.144E-02 0.15 1.0 T 7 -153.9256881 -0.708742E-05 0.413E-03 0.15 2.6 T 8 -153.9256887 -0.529011E-06 0.806E-04 0.15 13.1 T 9 -153.9256887 -0.138846E-07 0.356E-04 0.15 29.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -152.0700241 Eh change -0.6259907E-04 Eh gradient norm : 0.0031975 Eh/α predicted -0.4153582E-04 ( -33.65%) displ. norm : 0.2068944 α lambda -0.6948570E-04 maximum displ.: 0.1196225 α in ANC's #1, #10, #15, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -153.9246846 -0.153925E+03 0.398E-02 0.15 0.0 T 2 -153.9238110 0.873558E-03 0.199E-01 0.17 1.0 T 3 -153.9247028 -0.891816E-03 0.238E-02 0.15 1.0 T 4 -153.9246994 0.341883E-05 0.287E-02 0.15 1.0 T 5 -153.9246794 0.199816E-04 0.321E-02 0.15 1.0 T 6 -153.9247113 -0.318158E-04 0.992E-03 0.15 1.1 T 7 -153.9247153 -0.399272E-05 0.169E-03 0.15 6.2 T 8 -153.9247153 -0.665043E-07 0.614E-04 0.15 17.2 T 9 -153.9247153 -0.253036E-08 0.277E-04 0.15 38.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.0700798 Eh change -0.5569393E-04 Eh gradient norm : 0.0025896 Eh/α predicted -0.3623095E-04 ( -34.95%) displ. norm : 0.2101681 α lambda -0.7131147E-04 maximum displ.: 0.1267000 α in ANC's #1, #10, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -153.9242268 -0.153924E+03 0.305E-02 0.15 0.0 T 2 -153.9240087 0.218120E-03 0.105E-01 0.16 1.0 T 3 -153.9242328 -0.224125E-03 0.211E-02 0.15 1.0 T 4 -153.9242298 0.306287E-05 0.218E-02 0.15 1.0 T 5 -153.9241763 0.534719E-04 0.424E-02 0.15 1.0 T 6 -153.9242368 -0.605422E-04 0.594E-03 0.15 1.8 T 7 -153.9242373 -0.475718E-06 0.250E-03 0.15 4.2 T 8 -153.9242375 -0.229595E-06 0.587E-04 0.15 18.0 T 9 -153.9242375 0.152713E-08 0.348E-04 0.15 30.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -152.0701397 Eh change -0.5992190E-04 Eh gradient norm : 0.0021326 Eh/α predicted -0.3723090E-04 ( -37.87%) displ. norm : 0.2506531 α lambda -0.8475969E-04 maximum displ.: 0.1547610 α in ANC's #1, #10, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -153.9244177 -0.153924E+03 0.328E-02 0.15 0.0 T 2 -153.9243860 0.317486E-04 0.473E-02 0.15 1.0 T 3 -153.9244159 -0.299154E-04 0.229E-02 0.15 1.0 T 4 -153.9243087 0.107221E-03 0.707E-02 0.14 1.0 T 5 -153.9244130 -0.104346E-03 0.221E-02 0.15 1.0 T 6 -153.9244168 -0.381783E-05 0.170E-02 0.15 1.0 T 7 -153.9244265 -0.972700E-05 0.174E-03 0.15 6.0 T 8 -153.9244266 -0.100779E-06 0.655E-04 0.15 16.1 T 9 -153.9244266 0.105061E-08 0.384E-04 0.15 27.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.0702084 Eh change -0.6872937E-04 Eh gradient norm : 0.0021568 Eh/α predicted -0.4504343E-04 ( -34.46%) displ. norm : 0.2453431 α lambda -0.7076154E-04 maximum displ.: 0.1559565 α in ANC's #1, #10, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -153.9250103 -0.153925E+03 0.337E-02 0.15 0.0 T 2 -153.9248048 0.205567E-03 0.857E-02 0.15 1.0 T 3 -153.9249661 -0.161283E-03 0.543E-02 0.16 1.0 T 4 -153.9250160 -0.499575E-04 0.202E-02 0.15 1.0 T 5 -153.9250067 0.932285E-05 0.269E-02 0.15 1.0 T 6 -153.9250134 -0.667459E-05 0.171E-02 0.15 1.0 T 7 -153.9250236 -0.102079E-04 0.137E-03 0.15 7.7 T 8 -153.9250236 -0.356445E-07 0.789E-04 0.15 13.4 T 9 -153.9250236 -0.835146E-08 0.384E-04 0.15 27.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.0702662 Eh change -0.5779763E-04 Eh gradient norm : 0.0023634 Eh/α predicted -0.3751070E-04 ( -35.10%) displ. norm : 0.2117220 α lambda -0.5681075E-04 maximum displ.: 0.1386688 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -153.9256655 -0.153926E+03 0.291E-02 0.15 0.0 T 2 -153.9255112 0.154347E-03 0.768E-02 0.15 1.0 T 3 -153.9256363 -0.125063E-03 0.451E-02 0.16 1.0 T 4 -153.9256699 -0.336277E-04 0.158E-02 0.15 1.0 T 5 -153.9256606 0.923811E-05 0.231E-02 0.15 1.0 T 6 -153.9256684 -0.773552E-05 0.129E-02 0.15 1.0 T 7 -153.9256739 -0.551854E-05 0.961E-04 0.15 11.0 T 8 -153.9256739 -0.914449E-08 0.646E-04 0.15 16.3 T 9 -153.9256739 -0.629188E-08 0.250E-04 0.15 42.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.0703152 Eh change -0.4895477E-04 Eh gradient norm : 0.0021072 Eh/α predicted -0.2967936E-04 ( -39.37%) displ. norm : 0.2053053 α lambda -0.5670768E-04 maximum displ.: 0.1365498 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -153.9262049 -0.153926E+03 0.267E-02 0.15 0.0 T 2 -153.9261676 0.372916E-04 0.486E-02 0.15 1.0 T 3 -153.9261784 -0.108604E-04 0.356E-02 0.16 1.0 T 4 -153.9262052 -0.267615E-04 0.185E-02 0.15 1.0 T 5 -153.9261891 0.160856E-04 0.240E-02 0.15 1.0 T 6 -153.9262049 -0.157376E-04 0.104E-02 0.15 1.0 T 7 -153.9262082 -0.329184E-05 0.830E-04 0.15 12.7 T 8 -153.9262082 -0.740866E-08 0.664E-04 0.15 15.9 T 9 -153.9262082 -0.605814E-08 0.225E-04 0.15 46.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.0703652 Eh change -0.5004095E-04 Eh gradient norm : 0.0016311 Eh/α predicted -0.2955015E-04 ( -40.95%) displ. norm : 0.3335367 α lambda -0.6249767E-04 maximum displ.: 0.2218468 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -153.9264972 -0.153926E+03 0.404E-02 0.15 0.0 T 2 -153.9264011 0.961049E-04 0.789E-02 0.16 1.0 T 3 -153.9264621 -0.609682E-04 0.523E-02 0.15 1.0 T 4 -153.9264969 -0.348032E-04 0.267E-02 0.16 1.0 T 5 -153.9264556 0.412802E-04 0.365E-02 0.15 1.0 T 6 -153.9265013 -0.456908E-04 0.111E-02 0.15 1.0 T 7 -153.9265040 -0.270517E-05 0.158E-03 0.15 6.7 T 8 -153.9265041 -0.472630E-07 0.102E-03 0.15 10.4 T 9 -153.9265041 -0.999793E-08 0.491E-04 0.15 21.5 T 10 -153.9265041 -0.252868E-08 0.238E-04 0.15 44.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0704427 Eh change -0.7746533E-04 Eh gradient norm : 0.0019726 Eh/α predicted -0.3279517E-04 ( -57.66%) displ. norm : 0.3090130 α lambda -0.5544065E-04 maximum displ.: 0.2059460 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -153.9262726 -0.153926E+03 0.394E-02 0.15 0.0 T 2 -153.9254851 0.787489E-03 0.172E-01 0.17 1.0 T 3 -153.9262595 -0.774447E-03 0.354E-02 0.16 1.0 T 4 -153.9262572 0.237199E-05 0.334E-02 0.15 1.0 T 5 -153.9262874 -0.302044E-04 0.317E-02 0.15 1.0 T 6 -153.9263010 -0.136246E-04 0.134E-02 0.15 1.0 T 7 -153.9263061 -0.507346E-05 0.366E-03 0.15 2.9 T 8 -153.9263064 -0.330677E-06 0.144E-03 0.15 7.3 T 9 -153.9263065 -0.628087E-07 0.551E-04 0.15 19.1 T 10 -153.9263065 -0.838639E-08 0.303E-04 0.15 34.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0705167 Eh change -0.7397406E-04 Eh gradient norm : 0.0022450 Eh/α predicted -0.2889842E-04 ( -60.93%) displ. norm : 0.2495107 α lambda -0.7007333E-04 maximum displ.: 0.1645264 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -153.9260507 -0.153926E+03 0.376E-02 0.15 0.0 T 2 -153.9248908 0.115988E-02 0.207E-01 0.18 1.0 T 3 -153.9259966 -0.110578E-02 0.477E-02 0.16 1.0 T 4 -153.9260212 -0.246610E-04 0.409E-02 0.15 1.0 T 5 -153.9260746 -0.533222E-04 0.311E-02 0.15 1.0 T 6 -153.9260981 -0.235540E-04 0.876E-03 0.15 1.2 T 7 -153.9261000 -0.187227E-05 0.303E-03 0.15 3.5 T 8 -153.9261001 -0.126023E-06 0.210E-03 0.15 5.0 T 9 -153.9261003 -0.144584E-06 0.285E-04 0.15 37.0 T 10 -153.9261003 0.482174E-08 0.399E-04 0.15 26.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0705803 Eh change -0.6361279E-04 Eh gradient norm : 0.0021010 Eh/α predicted -0.3721878E-04 ( -41.49%) displ. norm : 0.3498864 α lambda -0.9447771E-04 maximum displ.: 0.2293569 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -153.9254689 -0.153925E+03 0.574E-02 0.15 0.0 T 2 -153.9228079 0.266104E-02 0.317E-01 0.19 1.0 T 3 -153.9253237 -0.251582E-02 0.774E-02 0.16 1.0 T 4 -153.9254590 -0.135242E-03 0.561E-02 0.15 1.0 T 5 -153.9254908 -0.318507E-04 0.546E-02 0.15 1.0 T 6 -153.9255913 -0.100451E-03 0.105E-02 0.15 1.0 T 7 -153.9255946 -0.335045E-05 0.378E-03 0.15 2.8 T 8 -153.9255947 -0.865200E-07 0.310E-03 0.15 3.4 T 9 -153.9255950 -0.306554E-06 0.516E-04 0.15 20.4 T 10 -153.9255950 0.523232E-08 0.529E-04 0.15 19.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0706617 Eh change -0.8144488E-04 Eh gradient norm : 0.0016747 Eh/α predicted -0.5302705E-04 ( -34.89%) displ. norm : 0.5632325 α lambda -0.8280353E-04 maximum displ.: 0.3722791 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -153.9238765 -0.153924E+03 0.936E-02 0.14 0.0 T 2 -153.9180223 0.585415E-02 0.483E-01 0.22 1.0 T 3 -153.9235095 -0.548722E-02 0.126E-01 0.17 1.0 T 4 -153.9239559 -0.446384E-03 0.823E-02 0.15 1.0 T 5 -153.9238292 0.126728E-03 0.100E-01 0.14 1.0 T 6 -153.9241927 -0.363546E-03 0.158E-02 0.15 1.0 T 7 -153.9242045 -0.117655E-04 0.846E-03 0.15 1.2 T 8 -153.9242060 -0.148915E-05 0.347E-03 0.15 3.0 T 9 -153.9242065 -0.485064E-06 0.121E-03 0.15 8.7 T 10 -153.9242065 0.386792E-07 0.172E-03 0.15 6.1 T 11 -153.9242065 -0.665623E-07 0.245E-04 0.15 43.1 T 12 -153.9242065 0.100914E-07 0.562E-04 0.15 18.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.039 sec * total energy : -152.0707576 Eh change -0.9590717E-04 Eh gradient norm : 0.0022752 Eh/α predicted -0.4723979E-04 ( -50.74%) displ. norm : 0.2521679 α lambda -0.4764857E-04 maximum displ.: 0.1715364 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -153.9245443 -0.153925E+03 0.358E-02 0.15 0.0 T 2 -153.9236221 0.922148E-03 0.191E-01 0.18 1.0 T 3 -153.9245208 -0.898690E-03 0.404E-02 0.16 1.0 T 4 -153.9245378 -0.170086E-04 0.351E-02 0.15 1.0 T 5 -153.9245749 -0.370789E-04 0.197E-02 0.15 1.0 T 6 -153.9245798 -0.489104E-05 0.842E-03 0.15 1.3 T 7 -153.9245820 -0.218818E-05 0.280E-03 0.15 3.8 T 8 -153.9245823 -0.260025E-06 0.669E-04 0.15 15.8 T 9 -153.9245823 -0.179713E-07 0.267E-04 0.15 39.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.0708008 Eh change -0.4322108E-04 Eh gradient norm : 0.0020884 Eh/α predicted -0.2533957E-04 ( -41.37%) displ. norm : 0.2671729 α lambda -0.5708473E-04 maximum displ.: 0.1839489 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -153.9254613 -0.153925E+03 0.352E-02 0.15 0.0 T 2 -153.9248691 0.592197E-03 0.160E-01 0.17 1.0 T 3 -153.9254665 -0.597418E-03 0.282E-02 0.16 1.0 T 4 -153.9254814 -0.149178E-04 0.199E-02 0.15 1.0 T 5 -153.9254037 0.777390E-04 0.462E-02 0.15 1.0 T 6 -153.9254824 -0.787378E-04 0.127E-02 0.15 1.0 T 7 -153.9254888 -0.641132E-05 0.264E-03 0.16 4.0 T 8 -153.9254891 -0.305720E-06 0.829E-04 0.16 12.7 T 9 -153.9254891 -0.180794E-07 0.258E-04 0.16 40.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.0708533 Eh change -0.5244614E-04 Eh gradient norm : 0.0015624 Eh/α predicted -0.3058022E-04 ( -41.69%) displ. norm : 0.5172268 α lambda -0.7509296E-04 maximum displ.: 0.3568840 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -153.9258718 -0.153926E+03 0.715E-02 0.15 0.0 T 2 -153.9242247 0.164712E-02 0.285E-01 0.19 1.0 T 3 -153.9259210 -0.169630E-02 0.469E-02 0.16 1.0 T 4 -153.9259239 -0.290308E-05 0.415E-02 0.16 1.0 T 5 -153.9256469 0.276990E-03 0.959E-02 0.15 1.0 T 6 -153.9259201 -0.273211E-03 0.333E-02 0.15 1.0 T 7 -153.9259739 -0.538065E-04 0.637E-03 0.16 1.7 T 8 -153.9259761 -0.217234E-05 0.180E-03 0.16 5.9 T 9 -153.9259762 -0.107233E-06 0.614E-04 0.16 17.2 T 10 -153.9259762 -0.285155E-09 0.586E-04 0.16 18.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0709517 Eh change -0.9843461E-04 Eh gradient norm : 0.0014502 Eh/α predicted -0.4201217E-04 ( -57.32%) displ. norm : 0.5513439 α lambda -0.7537878E-04 maximum displ.: 0.3824340 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -153.9256232 -0.153926E+03 0.792E-02 0.15 0.0 T 2 -153.9239152 0.170802E-02 0.300E-01 0.19 1.0 T 3 -153.9256819 -0.176674E-02 0.526E-02 0.16 1.0 T 4 -153.9256762 0.568506E-05 0.476E-02 0.16 1.0 T 5 -153.9254262 0.249979E-03 0.966E-02 0.15 1.0 T 6 -153.9256723 -0.246100E-03 0.382E-02 0.15 1.0 T 7 -153.9257433 -0.709401E-04 0.619E-03 0.16 1.7 T 8 -153.9257456 -0.230432E-05 0.209E-03 0.16 5.0 T 9 -153.9257457 -0.143402E-06 0.695E-04 0.16 15.2 T 10 -153.9257457 -0.400954E-08 0.640E-04 0.16 16.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0710502 Eh change -0.9846897E-04 Eh gradient norm : 0.0018014 Eh/α predicted -0.4278193E-04 ( -56.55%) displ. norm : 0.5232904 α lambda -0.7234397E-04 maximum displ.: 0.3656351 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -153.9258163 -0.153926E+03 0.796E-02 0.15 0.0 T 2 -153.9243858 0.143046E-02 0.283E-01 0.19 1.0 T 3 -153.9258706 -0.148475E-02 0.559E-02 0.16 1.0 T 4 -153.9258655 0.506884E-05 0.459E-02 0.16 1.0 T 5 -153.9256307 0.234802E-03 0.911E-02 0.15 1.0 T 6 -153.9258700 -0.239260E-03 0.345E-02 0.16 1.0 T 7 -153.9259242 -0.542079E-04 0.517E-03 0.16 2.0 T 8 -153.9259258 -0.161867E-05 0.170E-03 0.16 6.2 T 9 -153.9259259 -0.586791E-07 0.621E-04 0.16 17.0 T 10 -153.9259259 -0.220075E-08 0.626E-04 0.16 16.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0711448 Eh change -0.9464226E-04 Eh gradient norm : 0.0017308 Eh/α predicted -0.4057610E-04 ( -57.13%) displ. norm : 0.5300309 α lambda -0.7545546E-04 maximum displ.: 0.3718800 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -153.9267823 -0.153927E+03 0.817E-02 0.15 0.0 T 2 -153.9253693 0.141304E-02 0.283E-01 0.19 1.0 T 3 -153.9268456 -0.147634E-02 0.592E-02 0.16 1.0 T 4 -153.9268444 0.123753E-05 0.418E-02 0.16 1.0 T 5 -153.9265591 0.285257E-03 0.921E-02 0.15 1.0 T 6 -153.9268505 -0.291398E-03 0.308E-02 0.16 1.0 T 7 -153.9268892 -0.386551E-04 0.396E-03 0.16 2.7 T 8 -153.9268900 -0.776513E-06 0.147E-03 0.16 7.2 T 9 -153.9268900 -0.692864E-08 0.573E-04 0.16 18.4 T 10 -153.9268900 -0.414732E-08 0.524E-04 0.16 20.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0712456 Eh change -0.1008168E-03 Eh gradient norm : 0.0021143 Eh/α predicted -0.4244015E-04 ( -57.90%) displ. norm : 0.3988653 α lambda -0.8537521E-04 maximum displ.: 0.2815642 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.6459517 α energy gain -0.1656406E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9872202164307880E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010046 0.010186 0.010279 0.010328 0.010456 0.010513 0.010735 0.010871 0.011089 0.011444 0.011643 Highest eigenvalues 2.122245 2.131175 2.146819 2.178907 2.178962 2.183130 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -153.9267684 -0.153927E+03 0.630E-02 0.15 0.0 T 2 -153.9258114 0.957086E-03 0.224E-01 0.18 1.0 T 3 -153.9268173 -0.100599E-02 0.455E-02 0.16 1.0 T 4 -153.9268177 -0.398191E-06 0.284E-02 0.16 1.0 T 5 -153.9266207 0.196990E-03 0.711E-02 0.15 1.0 T 6 -153.9268183 -0.197558E-03 0.218E-02 0.16 1.0 T 7 -153.9268353 -0.169497E-04 0.226E-03 0.16 4.7 T 8 -153.9268354 -0.141112E-06 0.119E-03 0.16 8.9 T 9 -153.9268355 -0.774530E-07 0.487E-04 0.16 21.6 T 10 -153.9268355 -0.400522E-08 0.480E-04 0.16 22.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0713247 Eh change -0.7908222E-04 Eh gradient norm : 0.0017902 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0556168 α lambda -0.1773968E-04 maximum displ.: 0.0350727 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -153.9267706 -0.153927E+03 0.172E-02 0.16 0.0 T 2 -153.9265070 0.263605E-03 0.874E-02 0.17 1.0 T 3 -153.9267688 -0.261844E-03 0.160E-02 0.16 1.0 T 4 -153.9267828 -0.139764E-04 0.890E-03 0.16 1.2 T 5 -153.9267825 0.300653E-06 0.969E-03 0.16 1.1 T 6 -153.9267848 -0.229518E-05 0.435E-03 0.16 2.4 T 7 -153.9267853 -0.453292E-06 0.129E-03 0.16 8.1 T 8 -153.9267853 -0.209031E-07 0.775E-04 0.16 13.6 T 9 -153.9267853 -0.172227E-07 0.208E-04 0.16 50.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -152.0713509 Eh change -0.2615094E-04 Eh gradient norm : 0.0009660 Eh/α predicted -0.1024900E-04 ( -60.81%) displ. norm : 0.2053618 α lambda -0.5894312E-04 maximum displ.: 0.1186701 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -153.9262018 -0.153926E+03 0.596E-02 0.15 0.0 T 2 -153.9237751 0.242668E-02 0.275E-01 0.19 1.0 T 3 -153.9261492 -0.237408E-02 0.589E-02 0.16 1.0 T 4 -153.9263152 -0.166026E-03 0.334E-02 0.16 1.0 T 5 -153.9263438 -0.286346E-04 0.339E-02 0.16 1.0 T 6 -153.9263640 -0.201620E-04 0.156E-02 0.16 1.0 T 7 -153.9263696 -0.558038E-05 0.491E-03 0.16 2.1 T 8 -153.9263699 -0.279455E-06 0.319E-03 0.16 3.3 T 9 -153.9263701 -0.288897E-06 0.505E-04 0.16 20.9 T 10 -153.9263701 0.501348E-08 0.444E-04 0.16 23.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0714124 Eh change -0.6150003E-04 Eh gradient norm : 0.0024225 Eh/α predicted -0.3002873E-04 ( -51.17%) displ. norm : 0.1412662 α lambda -0.4138941E-04 maximum displ.: 0.0863806 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -153.9262303 -0.153926E+03 0.305E-02 0.16 0.0 T 2 -153.9256548 0.575447E-03 0.139E-01 0.17 1.0 T 3 -153.9262363 -0.581468E-03 0.233E-02 0.16 1.0 T 4 -153.9262471 -0.108294E-04 0.163E-02 0.16 1.0 T 5 -153.9262533 -0.617748E-05 0.200E-02 0.16 1.0 T 6 -153.9262572 -0.393675E-05 0.911E-03 0.16 1.2 T 7 -153.9262598 -0.263365E-05 0.170E-03 0.16 6.2 T 8 -153.9262598 0.375186E-07 0.143E-03 0.16 7.4 T 9 -153.9262599 -0.663235E-07 0.316E-04 0.16 33.3 T 10 -153.9262599 0.804903E-10 0.251E-04 0.16 42.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0714458 Eh change -0.3344611E-04 Eh gradient norm : 0.0021839 Eh/α predicted -0.2110786E-04 ( -36.89%) displ. norm : 0.1653713 α lambda -0.4217556E-04 maximum displ.: 0.1033224 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -153.9262457 -0.153926E+03 0.319E-02 0.15 0.0 T 2 -153.9258122 0.433443E-03 0.131E-01 0.17 1.0 T 3 -153.9262615 -0.449296E-03 0.206E-02 0.16 1.0 T 4 -153.9262668 -0.525021E-05 0.124E-02 0.16 1.0 T 5 -153.9262537 0.130621E-04 0.198E-02 0.16 1.0 T 6 -153.9262666 -0.129298E-04 0.593E-03 0.16 1.8 T 7 -153.9262674 -0.760746E-06 0.142E-03 0.16 7.4 T 8 -153.9262673 0.420800E-07 0.154E-03 0.16 6.8 T 9 -153.9262674 -0.977859E-07 0.306E-04 0.16 34.5 T 10 -153.9262674 0.131507E-08 0.263E-04 0.16 40.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -152.0714833 Eh change -0.3746702E-04 Eh gradient norm : 0.0018517 Eh/α predicted -0.2166786E-04 ( -42.17%) displ. norm : 0.3240056 α lambda -0.5888673E-04 maximum displ.: 0.2039399 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -153.9261448 -0.153926E+03 0.582E-02 0.15 0.0 T 2 -153.9253777 0.767106E-03 0.201E-01 0.17 1.0 T 3 -153.9261798 -0.802067E-03 0.382E-02 0.16 1.0 T 4 -153.9261729 0.691926E-05 0.323E-02 0.16 1.0 T 5 -153.9260647 0.108158E-03 0.572E-02 0.15 1.0 T 6 -153.9261854 -0.120640E-03 0.170E-02 0.15 1.0 T 7 -153.9261960 -0.106068E-04 0.228E-03 0.16 4.6 T 8 -153.9261958 0.173914E-06 0.239E-03 0.16 4.4 T 9 -153.9261961 -0.259350E-06 0.493E-04 0.16 21.4 T 10 -153.9261961 -0.672856E-08 0.371E-04 0.16 28.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -152.0715603 Eh change -0.7696851E-04 Eh gradient norm : 0.0014150 Eh/α predicted -0.3081747E-04 ( -59.96%) displ. norm : 0.3968236 α lambda -0.7308614E-04 maximum displ.: 0.2535677 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -153.9257470 -0.153926E+03 0.697E-02 0.15 0.0 T 2 -153.9250278 0.719145E-03 0.216E-01 0.17 1.0 T 3 -153.9257752 -0.747440E-03 0.461E-02 0.15 1.0 T 4 -153.9257409 0.343271E-04 0.499E-02 0.16 1.0 T 5 -153.9257300 0.109491E-04 0.558E-02 0.15 1.0 T 6 -153.9257920 -0.620287E-04 0.267E-02 0.15 1.0 T 7 -153.9258252 -0.332147E-04 0.364E-03 0.15 2.9 T 8 -153.9258259 -0.703547E-06 0.157E-03 0.15 6.7 T 9 -153.9258260 -0.757291E-07 0.420E-04 0.15 25.1 T 10 -153.9258260 0.621989E-08 0.553E-04 0.15 19.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0716575 Eh change -0.9723680E-04 Eh gradient norm : 0.0016311 Eh/α predicted -0.3910236E-04 ( -59.79%) displ. norm : 0.4611594 α lambda -0.8268257E-04 maximum displ.: 0.2985877 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -153.9253359 -0.153925E+03 0.802E-02 0.15 0.0 T 2 -153.9245193 0.816598E-03 0.237E-01 0.17 1.0 T 3 -153.9253909 -0.871581E-03 0.478E-02 0.15 1.0 T 4 -153.9253181 0.728692E-04 0.603E-02 0.15 1.0 T 5 -153.9253680 -0.498997E-04 0.583E-02 0.15 1.0 T 6 -153.9253908 -0.228666E-04 0.363E-02 0.15 1.0 T 7 -153.9254586 -0.677506E-04 0.509E-03 0.15 2.1 T 8 -153.9254605 -0.195785E-05 0.170E-03 0.15 6.2 T 9 -153.9254606 -0.717644E-07 0.783E-04 0.15 13.5 T 10 -153.9254606 0.506321E-08 0.701E-04 0.15 15.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -152.0717652 Eh change -0.1077450E-03 Eh gradient norm : 0.0018234 Eh/α predicted -0.4525119E-04 ( -58.00%) displ. norm : 0.4469746 α lambda -0.7550708E-04 maximum displ.: 0.2940994 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -153.9250713 -0.153925E+03 0.747E-02 0.14 0.0 T 2 -153.9243518 0.719531E-03 0.223E-01 0.16 1.0 T 3 -153.9251260 -0.774187E-03 0.438E-02 0.15 1.0 T 4 -153.9250646 0.613854E-04 0.553E-02 0.15 1.0 T 5 -153.9250947 -0.300790E-04 0.552E-02 0.14 1.0 T 6 -153.9251260 -0.313583E-04 0.332E-02 0.15 1.0 T 7 -153.9251834 -0.573926E-04 0.453E-03 0.15 2.3 T 8 -153.9251850 -0.160584E-05 0.142E-03 0.15 7.4 T 9 -153.9251850 -0.418416E-07 0.697E-04 0.15 15.1 T 10 -153.9251850 0.805235E-08 0.694E-04 0.15 15.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -152.0718649 Eh change -0.9963211E-04 Eh gradient norm : 0.0017225 Eh/α predicted -0.4110745E-04 ( -58.74%) displ. norm : 0.4198757 α lambda -0.7217795E-04 maximum displ.: 0.2799021 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -153.9252444 -0.153925E+03 0.658E-02 0.14 0.0 T 2 -153.9246538 0.590574E-03 0.199E-01 0.16 1.0 T 3 -153.9252869 -0.633059E-03 0.404E-02 0.15 1.0 T 4 -153.9252435 0.434124E-04 0.488E-02 0.15 1.0 T 5 -153.9252448 -0.130919E-05 0.515E-02 0.14 1.0 T 6 -153.9252948 -0.499947E-04 0.275E-02 0.15 1.0 T 7 -153.9253336 -0.388771E-04 0.336E-03 0.15 3.1 T 8 -153.9253344 -0.808118E-06 0.127E-03 0.15 8.3 T 9 -153.9253345 -0.333357E-07 0.526E-04 0.15 20.0 T 10 -153.9253345 0.155387E-07 0.706E-04 0.15 14.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -152.0719602 Eh change -0.9530065E-04 Eh gradient norm : 0.0016869 Eh/α predicted -0.3891931E-04 ( -59.16%) displ. norm : 0.4496480 α lambda -0.8005279E-04 maximum displ.: 0.3019604 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -153.9250338 -0.153925E+03 0.668E-02 0.14 0.0 T 2 -153.9243705 0.663323E-03 0.205E-01 0.16 1.0 T 3 -153.9250697 -0.699230E-03 0.456E-02 0.15 1.0 T 4 -153.9250330 0.367421E-04 0.492E-02 0.15 1.0 T 5 -153.9249832 0.497347E-04 0.582E-02 0.14 1.0 T 6 -153.9250953 -0.112122E-03 0.226E-02 0.14 1.0 T 7 -153.9251199 -0.245373E-04 0.290E-03 0.15 3.6 T 8 -153.9251202 -0.356587E-06 0.176E-03 0.15 6.0 T 9 -153.9251203 -0.914986E-07 0.469E-04 0.15 22.5 T 10 -153.9251203 0.878089E-09 0.581E-04 0.15 18.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0720610 Eh change -0.1008104E-03 Eh gradient norm : 0.0017349 Eh/α predicted -0.4362622E-04 ( -56.72%) displ. norm : 0.4664621 α lambda -0.7854703E-04 maximum displ.: 0.3169753 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -153.9247683 -0.153925E+03 0.646E-02 0.14 0.0 T 2 -153.9240629 0.705362E-03 0.196E-01 0.16 1.0 T 3 -153.9247988 -0.735907E-03 0.487E-02 0.14 1.0 T 4 -153.9247713 0.275165E-04 0.466E-02 0.15 1.0 T 5 -153.9246411 0.130214E-03 0.654E-02 0.14 1.0 T 6 -153.9248337 -0.192566E-03 0.170E-02 0.14 1.0 T 7 -153.9248453 -0.116875E-04 0.251E-03 0.14 4.2 T 8 -153.9248452 0.157716E-06 0.240E-03 0.14 4.4 T 9 -153.9248455 -0.300080E-06 0.515E-04 0.14 20.5 T 10 -153.9248455 0.194325E-07 0.773E-04 0.14 13.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0721569 Eh change -0.9592342E-04 Eh gradient norm : 0.0012429 Eh/α predicted -0.4307517E-04 ( -55.09%) displ. norm : 0.3871918 α lambda -0.5682974E-04 maximum displ.: 0.2700654 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -153.9250854 -0.153925E+03 0.501E-02 0.14 0.0 T 2 -153.9245956 0.489763E-03 0.148E-01 0.15 1.0 T 3 -153.9251023 -0.506748E-03 0.407E-02 0.14 1.0 T 4 -153.9250898 0.125035E-04 0.350E-02 0.14 1.0 T 5 -153.9249650 0.124880E-03 0.552E-02 0.14 1.0 T 6 -153.9251227 -0.157791E-03 0.110E-02 0.14 1.0 T 7 -153.9251265 -0.376100E-05 0.247E-03 0.14 4.3 T 8 -153.9251265 -0.988589E-08 0.197E-03 0.14 5.4 T 9 -153.9251267 -0.186753E-06 0.448E-04 0.14 23.5 T 10 -153.9251267 0.313781E-07 0.788E-04 0.14 13.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0722263 Eh change -0.6942973E-04 Eh gradient norm : 0.0013596 Eh/α predicted -0.3031056E-04 ( -56.34%) displ. norm : 0.2921273 α lambda -0.4108139E-04 maximum displ.: 0.2094416 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -153.9252936 -0.153925E+03 0.365E-02 0.14 0.0 T 2 -153.9250008 0.292805E-03 0.102E-01 0.15 1.0 T 3 -153.9252987 -0.297835E-03 0.346E-02 0.14 1.0 T 4 -153.9253026 -0.397048E-05 0.211E-02 0.14 1.0 T 5 -153.9252217 0.808990E-04 0.400E-02 0.14 1.0 T 6 -153.9253104 -0.886963E-04 0.797E-03 0.14 1.3 T 7 -153.9253123 -0.191085E-05 0.145E-03 0.14 7.3 T 8 -153.9253123 0.496738E-07 0.150E-03 0.14 7.0 T 9 -153.9253124 -0.124622E-06 0.398E-04 0.14 26.5 T 10 -153.9253124 0.133824E-07 0.548E-04 0.14 19.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -152.0722778 Eh change -0.5145032E-04 Eh gradient norm : 0.0011483 Eh/α predicted -0.2132418E-04 ( -58.55%) displ. norm : 0.2342623 α lambda -0.3363987E-04 maximum displ.: 0.1708082 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -153.9253220 -0.153925E+03 0.264E-02 0.14 0.0 T 2 -153.9252511 0.708688E-04 0.497E-02 0.14 1.0 T 3 -153.9253066 -0.555524E-04 0.321E-02 0.14 1.0 T 4 -153.9253233 -0.166500E-04 0.173E-02 0.14 1.0 T 5 -153.9252763 0.469884E-04 0.301E-02 0.14 1.0 T 6 -153.9253270 -0.506745E-04 0.574E-03 0.14 1.8 T 7 -153.9253281 -0.108763E-05 0.119E-03 0.14 8.9 T 8 -153.9253280 0.184359E-07 0.955E-04 0.14 11.0 T 9 -153.9253281 -0.463352E-07 0.251E-04 0.14 42.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -152.0723227 Eh change -0.4495148E-04 Eh gradient norm : 0.0009890 Eh/α predicted -0.1723202E-04 ( -61.67%) displ. norm : 0.2126186 α lambda -0.3333064E-04 maximum displ.: 0.1571511 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -153.9258991 -0.153926E+03 0.259E-02 0.14 0.0 T 2 -153.9258802 0.189149E-04 0.397E-02 0.14 1.0 T 3 -153.9258751 0.509841E-05 0.264E-02 0.14 1.0 T 4 -153.9258750 0.796073E-07 0.279E-02 0.14 1.0 T 5 -153.9258862 -0.111465E-04 0.172E-02 0.14 1.0 T 6 -153.9259012 -0.150502E-04 0.395E-03 0.14 2.7 T 7 -153.9259017 -0.504010E-06 0.626E-04 0.14 16.8 T 8 -153.9259017 0.440909E-07 0.837E-04 0.14 12.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.039 sec * total energy : -152.0723674 Eh change -0.4467161E-04 Eh gradient norm : 0.0008233 Eh/α predicted -0.1700415E-04 ( -61.94%) displ. norm : 0.2350886 α lambda -0.3683396E-04 maximum displ.: 0.1713477 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -153.9254864 -0.153925E+03 0.293E-02 0.14 0.0 T 2 -153.9254258 0.605955E-04 0.502E-02 0.14 1.0 T 3 -153.9254324 -0.663166E-05 0.379E-02 0.14 1.0 T 4 -153.9254760 -0.435194E-04 0.266E-02 0.14 1.0 T 5 -153.9254564 0.195200E-04 0.246E-02 0.14 1.0 T 6 -153.9254908 -0.344112E-04 0.586E-03 0.14 1.8 T 7 -153.9254922 -0.134873E-05 0.112E-03 0.14 9.4 T 8 -153.9254922 -0.421970E-07 0.626E-04 0.14 16.8 T 9 -153.9254922 -0.125475E-07 0.315E-04 0.14 33.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -152.0724161 Eh change -0.4870036E-04 Eh gradient norm : 0.0008452 Eh/α predicted -0.1887094E-04 ( -61.25%) displ. norm : 0.2531332 α lambda -0.3777117E-04 maximum displ.: 0.1837468 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -153.9257965 -0.153926E+03 0.322E-02 0.14 0.0 T 2 -153.9256544 0.142103E-03 0.692E-02 0.13 1.0 T 3 -153.9257306 -0.762537E-04 0.424E-02 0.14 1.0 T 4 -153.9257973 -0.666344E-04 0.217E-02 0.14 1.0 T 5 -153.9257636 0.336760E-04 0.256E-02 0.14 1.0 T 6 -153.9258035 -0.399226E-04 0.518E-03 0.14 2.0 T 7 -153.9258045 -0.967712E-06 0.103E-03 0.14 10.3 T 8 -153.9258045 -0.274806E-07 0.735E-04 0.14 14.3 T 9 -153.9258045 -0.153121E-07 0.291E-04 0.14 36.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -152.0724669 Eh change -0.5075963E-04 Eh gradient norm : 0.0011340 Eh/α predicted -0.1942668E-04 ( -61.73%) displ. norm : 0.2805111 α lambda -0.4019885E-04 maximum displ.: 0.2013925 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -153.9255739 -0.153926E+03 0.364E-02 0.14 0.0 T 2 -153.9252733 0.300595E-03 0.897E-02 0.13 1.0 T 3 -153.9254953 -0.222002E-03 0.483E-02 0.14 1.0 T 4 -153.9255848 -0.894766E-04 0.237E-02 0.14 1.0 T 5 -153.9255303 0.545087E-04 0.312E-02 0.13 1.0 T 6 -153.9255885 -0.582057E-04 0.716E-03 0.14 1.5 T 7 -153.9255904 -0.198414E-05 0.117E-03 0.14 9.0 T 8 -153.9255905 -0.411368E-07 0.885E-04 0.14 11.9 T 9 -153.9255905 -0.170137E-07 0.264E-04 0.14 39.9 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -152.0725222 Eh change -0.5534816E-04 Eh gradient norm : 0.0010946 Eh/α predicted -0.2080580E-04 ( -62.41%) displ. norm : 0.3317037 α lambda -0.4843644E-04 maximum displ.: 0.2344217 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -153.9255567 -0.153926E+03 0.429E-02 0.14 0.0 T 2 -153.9251203 0.436447E-03 0.109E-01 0.13 1.0 T 3 -153.9254463 -0.326089E-03 0.549E-02 0.14 1.0 T 4 -153.9255597 -0.113306E-03 0.336E-02 0.13 1.0 T 5 -153.9254754 0.842719E-04 0.395E-02 0.13 1.0 T 6 -153.9255781 -0.102746E-03 0.711E-03 0.13 1.5 T 7 -153.9255800 -0.182944E-05 0.110E-03 0.14 9.6 T 8 -153.9255799 0.646654E-08 0.112E-03 0.14 9.4 T 9 -153.9255800 -0.422707E-07 0.310E-04 0.14 34.0 T 10 -153.9255800 0.765669E-08 0.449E-04 0.14 23.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -152.0725887 Eh change -0.6645904E-04 Eh gradient norm : 0.0014195 Eh/α predicted -0.2540589E-04 ( -61.77%) displ. norm : 0.4203910 α lambda -0.6145828E-04 maximum displ.: 0.2931175 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -153.9250854 -0.153925E+03 0.547E-02 0.14 0.0 T 2 -153.9241230 0.962389E-03 0.157E-01 0.13 1.0 T 3 -153.9249410 -0.817940E-03 0.647E-02 0.14 1.0 T 4 -153.9251026 -0.161644E-03 0.397E-02 0.13 1.0 T 5 -153.9249565 0.146078E-03 0.497E-02 0.13 1.0 T 6 -153.9251262 -0.169635E-03 0.764E-03 0.13 1.4 T 7 -153.9251278 -0.163581E-05 0.161E-03 0.14 6.6 T 8 -153.9251278 0.332936E-07 0.149E-03 0.14 7.1 T 9 -153.9251279 -0.802828E-07 0.436E-04 0.13 24.2 T 10 -153.9251278 0.296317E-07 0.733E-04 0.13 14.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0726726 Eh change -0.8394319E-04 Eh gradient norm : 0.0013114 Eh/α predicted -0.3314614E-04 ( -60.51%) displ. norm : 0.5223368 α lambda -0.7410107E-04 maximum displ.: 0.3613556 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -153.9246184 -0.153925E+03 0.662E-02 0.14 0.0 T 2 -153.9234836 0.113482E-02 0.176E-01 0.13 1.0 T 3 -153.9243544 -0.870853E-03 0.804E-02 0.14 1.0 T 4 -153.9245959 -0.241430E-03 0.525E-02 0.13 1.0 T 5 -153.9244261 0.169708E-03 0.578E-02 0.13 1.0 T 6 -153.9246689 -0.242714E-03 0.789E-03 0.13 1.3 T 7 -153.9246700 -0.112540E-05 0.214E-03 0.13 4.9 T 8 -153.9246700 0.338399E-07 0.185E-03 0.13 5.7 T 9 -153.9246701 -0.146645E-06 0.540E-04 0.13 19.5 T 10 -153.9246700 0.499533E-07 0.909E-04 0.13 11.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.038 sec * total energy : -152.0727709 Eh change -0.9827186E-04 Eh gradient norm : 0.0014732 Eh/α predicted -0.4154682E-04 ( -57.72%) displ. norm : 0.6088816 α lambda -0.8109389E-04 maximum displ.: 0.4199896 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -153.9248094 -0.153925E+03 0.796E-02 0.14 0.0 T 2 -153.9229493 0.186009E-02 0.233E-01 0.13 1.0 T 3 -153.9244652 -0.151589E-02 0.866E-02 0.14 1.0 T 4 -153.9245987 -0.133513E-03 0.706E-02 0.13 1.0 T 5 -153.9247136 -0.114899E-03 0.477E-02 0.13 1.0 T 6 -153.9248793 -0.165676E-03 0.467E-03 0.14 2.3 T 7 -153.9248797 -0.402351E-06 0.242E-03 0.14 4.4 T 8 -153.9248796 0.803746E-07 0.184E-03 0.14 5.7 T 9 -153.9248798 -0.191781E-06 0.723E-04 0.14 14.6 T 10 -153.9248798 0.490652E-08 0.855E-04 0.14 12.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -152.0728748 Eh change -0.1038948E-03 Eh gradient norm : 0.0017983 Eh/α predicted -0.4723068E-04 ( -54.54%) displ. norm : 0.6698010 α lambda -0.8180735E-04 maximum displ.: 0.4629867 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -153.9236537 -0.153924E+03 0.845E-02 0.14 0.0 T 2 -153.9215546 0.209909E-02 0.248E-01 0.13 1.0 T 3 -153.9232780 -0.172338E-02 0.887E-02 0.15 1.0 T 4 -153.9234611 -0.183096E-03 0.688E-02 0.13 1.0 T 5 -153.9235900 -0.128924E-03 0.445E-02 0.13 1.0 T 6 -153.9237307 -0.140670E-03 0.627E-03 0.14 1.7 T 7 -153.9237307 0.286786E-07 0.336E-03 0.14 3.1 T 8 -153.9237312 -0.540116E-06 0.141E-03 0.14 7.5 T 9 -153.9237312 -0.117706E-07 0.857E-04 0.14 12.3 T 10 -153.9237312 0.209067E-07 0.677E-04 0.14 15.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -152.0729769 Eh change -0.1021148E-03 Eh gradient norm : 0.0023824 Eh/α predicted -0.4906294E-04 ( -51.95%) displ. norm : 0.5336086 α lambda -0.9321666E-04 maximum displ.: 0.3686661 α in ANC's #1, #3, #2, ... * RMSD in coord.: 0.7859165 α energy gain -0.1731258E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9783963637574170E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010040 0.010170 0.010289 0.010318 0.010391 0.010492 0.010722 0.010863 0.011183 0.011347 0.011700 Highest eigenvalues 2.120727 2.124793 2.133050 2.176371 2.177332 2.178166 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -153.9245429 -0.153925E+03 0.681E-02 0.14 0.0 T 2 -153.9235897 0.953217E-03 0.184E-01 0.13 1.0 T 3 -153.9242636 -0.673881E-03 0.717E-02 0.15 1.0 T 4 -153.9244232 -0.159653E-03 0.497E-02 0.14 1.0 T 5 -153.9245343 -0.111020E-03 0.294E-02 0.14 1.0 T 6 -153.9245814 -0.471075E-04 0.661E-03 0.14 1.6 T 7 -153.9245822 -0.787424E-06 0.275E-03 0.14 3.8 T 8 -153.9245826 -0.466722E-06 0.109E-03 0.14 9.7 T 9 -153.9245826 -0.192274E-07 0.656E-04 0.14 16.1 T 10 -153.9245826 0.596040E-08 0.467E-04 0.14 22.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0730606 Eh change -0.8367500E-04 Eh gradient norm : 0.0016632 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0499730 α lambda -0.2647476E-05 maximum displ.: 0.0182207 α in ANC's #24, #1, #18, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -153.9262005 -0.153926E+03 0.145E-02 0.14 0.0 T 2 -153.9261875 0.130180E-04 0.316E-02 0.14 1.0 T 3 -153.9261993 -0.118110E-04 0.101E-02 0.14 1.0 T 4 -153.9261906 0.862339E-05 0.143E-02 0.14 1.0 T 5 -153.9261998 -0.917590E-05 0.825E-03 0.14 1.3 T 6 -153.9262032 -0.336155E-05 0.177E-03 0.14 6.0 T 7 -153.9262034 -0.223909E-06 0.906E-04 0.14 11.6 T 8 -153.9262035 -0.670179E-07 0.301E-04 0.14 35.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.038 sec * total energy : -152.0730850 Eh change -0.2442075E-04 Eh gradient norm : 0.0007990 Eh/α predicted -0.1031072E-04 ( -57.78%) displ. norm : 0.1675315 α lambda -0.4486200E-04 maximum displ.: 0.0641329 α in ANC's #1, #24, #18, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -153.9277166 -0.153928E+03 0.381E-02 0.14 0.0 T 2 -153.9275012 0.215407E-03 0.645E-02 0.15 1.0 T 3 -153.9275360 -0.348576E-04 0.609E-02 0.14 1.0 T 4 -153.9277421 -0.206025E-03 0.200E-02 0.14 1.0 T 5 -153.9277386 0.345915E-05 0.150E-02 0.14 1.0 T 6 -153.9277432 -0.456174E-05 0.449E-03 0.14 2.3 T 7 -153.9277449 -0.169427E-05 0.210E-03 0.14 5.0 T 8 -153.9277451 -0.194773E-06 0.148E-03 0.14 7.1 T 9 -153.9277452 -0.110197E-06 0.556E-04 0.14 19.0 T 10 -153.9277452 -0.163103E-07 0.266E-04 0.14 39.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.038 sec * total energy : -152.0731309 Eh change -0.4591922E-04 Eh gradient norm : 0.0019741 Eh/α predicted -0.2271688E-04 ( -50.53%) displ. norm : 0.1783074 α lambda -0.3079970E-04 maximum displ.: 0.0773058 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -153.9270751 -0.153927E+03 0.420E-02 0.14 0.0 T 2 -153.9259905 0.108461E-02 0.119E-01 0.16 1.0 T 3 -153.9270733 -0.108275E-02 0.542E-02 0.14 1.0 T 4 -153.9271290 -0.557567E-04 0.200E-02 0.14 1.0 T 5 -153.9271349 -0.582824E-05 0.163E-02 0.14 1.0 T 6 -153.9271391 -0.424156E-05 0.499E-03 0.14 2.1 T 7 -153.9271407 -0.154414E-05 0.208E-03 0.14 5.1 T 8 -153.9271408 -0.135588E-06 0.165E-03 0.14 6.4 T 9 -153.9271409 -0.143004E-06 0.669E-04 0.14 15.8 T 10 -153.9271409 -0.146829E-07 0.467E-04 0.14 22.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0731627 Eh change -0.3182310E-04 Eh gradient norm : 0.0017598 Eh/α predicted -0.1561887E-04 ( -50.92%) displ. norm : 0.2035681 α lambda -0.2921760E-04 maximum displ.: 0.0966403 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -153.9263546 -0.153926E+03 0.447E-02 0.15 0.0 T 2 -153.9249732 0.138147E-02 0.132E-01 0.16 1.0 T 3 -153.9263973 -0.142411E-02 0.497E-02 0.15 1.0 T 4 -153.9264108 -0.135713E-04 0.223E-02 0.15 1.0 T 5 -153.9264257 -0.148688E-04 0.185E-02 0.15 1.0 T 6 -153.9264302 -0.452921E-05 0.541E-03 0.15 1.9 T 7 -153.9264322 -0.201098E-05 0.140E-03 0.15 7.5 T 8 -153.9264322 0.546692E-07 0.158E-03 0.15 6.7 T 9 -153.9264323 -0.148720E-06 0.589E-04 0.15 17.9 T 10 -153.9264323 0.229343E-08 0.517E-04 0.15 20.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0731950 Eh change -0.3225203E-04 Eh gradient norm : 0.0011503 Eh/α predicted -0.1488723E-04 ( -53.84%) displ. norm : 0.2524762 α lambda -0.3639008E-04 maximum displ.: 0.1254964 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -153.9253262 -0.153925E+03 0.482E-02 0.15 0.0 T 2 -153.9239415 0.138467E-02 0.129E-01 0.16 1.0 T 3 -153.9253565 -0.141500E-02 0.562E-02 0.15 1.0 T 4 -153.9253693 -0.127972E-04 0.255E-02 0.15 1.0 T 5 -153.9253944 -0.250871E-04 0.211E-02 0.15 1.0 T 6 -153.9254002 -0.573202E-05 0.567E-03 0.15 1.9 T 7 -153.9254020 -0.189070E-05 0.102E-03 0.15 10.3 T 8 -153.9254020 0.467610E-07 0.115E-03 0.15 9.2 T 9 -153.9254021 -0.662819E-07 0.644E-04 0.15 16.4 T 10 -153.9254021 0.689656E-08 0.522E-04 0.15 20.2 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0732388 Eh change -0.4375954E-04 Eh gradient norm : 0.0016625 Eh/α predicted -0.1877451E-04 ( -57.10%) displ. norm : 0.3807880 α lambda -0.5826803E-04 maximum displ.: 0.1920605 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -153.9237083 -0.153924E+03 0.668E-02 0.15 0.0 T 2 -153.9224073 0.130095E-02 0.124E-01 0.16 1.0 T 3 -153.9231724 -0.765121E-03 0.123E-01 0.15 1.0 T 4 -153.9237543 -0.581836E-03 0.326E-02 0.15 1.0 T 5 -153.9237539 0.397892E-06 0.333E-02 0.15 1.0 T 6 -153.9237855 -0.315925E-04 0.777E-03 0.15 1.4 T 7 -153.9237870 -0.152837E-05 0.134E-03 0.15 7.9 T 8 -153.9237870 -0.202820E-08 0.136E-03 0.15 7.8 T 9 -153.9237870 -0.306182E-07 0.655E-04 0.15 16.1 T 10 -153.9237870 0.436168E-08 0.403E-04 0.15 26.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0733066 Eh change -0.6783416E-04 Eh gradient norm : 0.0034926 Eh/α predicted -0.3101179E-04 ( -54.28%) displ. norm : 0.3031418 α lambda -0.7068059E-04 maximum displ.: 0.1548539 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -153.9235039 -0.153924E+03 0.487E-02 0.16 0.0 T 2 -153.9234292 0.746854E-04 0.558E-02 0.16 1.0 T 3 -153.9232952 0.134044E-03 0.568E-02 0.15 1.0 T 4 -153.9234968 -0.201630E-03 0.304E-02 0.16 1.0 T 5 -153.9235106 -0.138071E-04 0.174E-02 0.15 1.0 T 6 -153.9235152 -0.458415E-05 0.459E-03 0.16 2.3 T 7 -153.9235155 -0.290638E-06 0.108E-03 0.16 9.7 T 8 -153.9235155 -0.319699E-07 0.781E-04 0.16 13.5 T 9 -153.9235155 -0.315598E-08 0.635E-04 0.16 16.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -152.0733675 Eh change -0.6091427E-04 Eh gradient norm : 0.0037778 Eh/α predicted -0.3859115E-04 ( -36.65%) displ. norm : 0.4509197 α lambda -0.1068916E-03 maximum displ.: 0.2317075 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -153.9233506 -0.153923E+03 0.744E-02 0.16 0.0 T 2 -153.9232212 0.129406E-03 0.122E-01 0.16 1.0 T 3 -153.9232312 -0.993774E-05 0.573E-02 0.16 1.0 T 4 -153.9227952 0.436008E-03 0.895E-02 0.16 1.0 T 5 -153.9233648 -0.569646E-03 0.198E-02 0.16 1.0 T 6 -153.9233714 -0.659104E-05 0.570E-03 0.16 1.8 T 7 -153.9233717 -0.277558E-06 0.168E-03 0.16 6.3 T 8 -153.9233717 -0.396306E-07 0.146E-03 0.16 7.2 T 9 -153.9233717 -0.168715E-07 0.867E-04 0.16 12.2 T 10 -153.9233717 -0.152610E-07 0.425E-04 0.16 24.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0734587 Eh change -0.9114530E-04 Eh gradient norm : 0.0036303 Eh/α predicted -0.6431714E-04 ( -29.43%) displ. norm : 0.5334893 α lambda -0.1281596E-03 maximum displ.: 0.2762891 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -153.9233177 -0.153923E+03 0.921E-02 0.16 0.0 T 2 -153.9225079 0.809765E-03 0.198E-01 0.16 1.0 T 3 -153.9229441 -0.436222E-03 0.859E-02 0.17 1.0 T 4 -153.9230460 -0.101810E-03 0.698E-02 0.16 1.0 T 5 -153.9233574 -0.311469E-03 0.248E-02 0.16 1.0 T 6 -153.9233717 -0.143072E-04 0.615E-03 0.16 1.7 T 7 -153.9233721 -0.391918E-06 0.200E-03 0.16 5.3 T 8 -153.9233720 0.101551E-06 0.210E-03 0.16 5.0 T 9 -153.9233722 -0.133612E-06 0.916E-04 0.16 11.5 T 10 -153.9233722 -0.594872E-08 0.569E-04 0.16 18.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.038 sec * total energy : -152.0735671 Eh change -0.1084740E-03 Eh gradient norm : 0.0030383 Eh/α predicted -0.8231938E-04 ( -24.11%) displ. norm : 0.5231247 α lambda -0.1411239E-03 maximum displ.: 0.2740969 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -153.9246522 -0.153925E+03 0.957E-02 0.17 0.0 T 2 -153.9225761 0.207615E-02 0.260E-01 0.16 1.0 T 3 -153.9243101 -0.173405E-02 0.853E-02 0.17 1.0 T 4 -153.9245877 -0.277601E-03 0.540E-02 0.17 1.0 T 5 -153.9247281 -0.140400E-03 0.271E-02 0.17 1.0 T 6 -153.9247577 -0.295123E-04 0.561E-03 0.17 1.9 T 7 -153.9247580 -0.316086E-06 0.211E-03 0.17 5.0 T 8 -153.9247578 0.217306E-06 0.223E-03 0.17 4.7 T 9 -153.9247580 -0.235129E-06 0.960E-04 0.17 11.0 T 10 -153.9247580 -0.179450E-07 0.508E-04 0.17 20.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0736810 Eh change -0.1138789E-03 Eh gradient norm : 0.0021955 Eh/α predicted -0.8987346E-04 ( -21.08%) displ. norm : 0.5054059 α lambda -0.1271118E-03 maximum displ.: 0.2673699 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -153.9249361 -0.153925E+03 0.919E-02 0.17 0.0 T 2 -153.9240274 0.908652E-03 0.209E-01 0.17 1.0 T 3 -153.9246667 -0.639274E-03 0.770E-02 0.18 1.0 T 4 -153.9247524 -0.857129E-04 0.624E-02 0.17 1.0 T 5 -153.9249579 -0.205420E-03 0.338E-02 0.17 1.0 T 6 -153.9250119 -0.540446E-04 0.517E-03 0.17 2.0 T 7 -153.9250128 -0.926533E-06 0.254E-03 0.17 4.1 T 8 -153.9250127 0.812981E-07 0.188E-03 0.17 5.6 T 9 -153.9250129 -0.142807E-06 0.805E-04 0.17 13.1 T 10 -153.9250129 0.574960E-08 0.534E-04 0.17 19.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.039 sec * total energy : -152.0737778 Eh change -0.9683215E-04 Eh gradient norm : 0.0026999 Eh/α predicted -0.7979466E-04 ( -17.59%) displ. norm : 0.3345999 α lambda -0.1124903E-03 maximum displ.: 0.1707455 α in ANC's #1, #2, #16, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -153.9292323 -0.153929E+03 0.627E-02 0.18 0.0 T 2 -153.9280166 0.121573E-02 0.183E-01 0.17 1.0 T 3 -153.9291824 -0.116583E-02 0.453E-02 0.18 1.0 T 4 -153.9291908 -0.836988E-05 0.415E-02 0.17 1.0 T 5 -153.9292645 -0.737182E-04 0.254E-02 0.18 1.0 T 6 -153.9293003 -0.357772E-04 0.351E-03 0.17 3.0 T 7 -153.9293007 -0.408876E-06 0.260E-03 0.17 4.0 T 8 -153.9293009 -0.181223E-06 0.658E-04 0.17 16.0 T 9 -153.9293009 -0.476220E-08 0.485E-04 0.17 21.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.0738324 Eh change -0.5454514E-04 Eh gradient norm : 0.0056564 Eh/α predicted -0.6254782E-04 ( 14.67%) displ. norm : 0.2936420 α lambda -0.7833418E-04 maximum displ.: 0.1601096 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -153.9263418 -0.153926E+03 0.498E-02 0.18 0.0 T 2 -153.9257023 0.639470E-03 0.903E-02 0.18 1.0 T 3 -153.9260453 -0.343035E-03 0.804E-02 0.18 1.0 T 4 -153.9263897 -0.344419E-03 0.218E-02 0.18 1.0 T 5 -153.9263922 -0.245742E-05 0.166E-02 0.18 1.0 T 6 -153.9263953 -0.313443E-05 0.370E-03 0.18 2.8 T 7 -153.9263961 -0.739550E-06 0.158E-03 0.18 6.7 T 8 -153.9263960 0.309489E-07 0.140E-03 0.18 7.5 T 9 -153.9263961 -0.863477E-07 0.591E-04 0.18 17.8 T 10 -153.9263961 -0.749955E-08 0.332E-04 0.18 31.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.039 sec * total energy : -152.0738801 Eh change -0.4775467E-04 Eh gradient norm : 0.0024856 Eh/α predicted -0.4254442E-04 ( -10.91%) displ. norm : 0.0945245 α lambda -0.4404022E-04 maximum displ.: 0.0433374 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -153.9261954 -0.153926E+03 0.180E-02 0.18 0.0 T 2 -153.9259001 0.295340E-03 0.601E-02 0.18 1.0 T 3 -153.9262100 -0.309888E-03 0.120E-02 0.18 1.0 T 4 -153.9261956 0.143361E-04 0.128E-02 0.18 1.0 T 5 -153.9262100 -0.144146E-04 0.588E-03 0.18 1.8 T 6 -153.9262112 -0.116546E-05 0.128E-03 0.18 8.2 T 7 -153.9262112 -0.147654E-07 0.587E-04 0.18 18.0 T 8 -153.9262112 -0.106523E-07 0.295E-04 0.18 35.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -152.0739159 Eh change -0.3576883E-04 Eh gradient norm : 0.0020872 Eh/α predicted -0.2222079E-04 ( -37.88%) displ. norm : 0.2109671 α lambda -0.8977727E-04 maximum displ.: 0.0795172 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -153.9255446 -0.153926E+03 0.407E-02 0.18 0.0 T 2 -153.9244960 0.104864E-02 0.120E-01 0.19 1.0 T 3 -153.9255914 -0.109543E-02 0.307E-02 0.18 1.0 T 4 -153.9255758 0.156248E-04 0.235E-02 0.18 1.0 T 5 -153.9256019 -0.261401E-04 0.845E-03 0.18 1.2 T 6 -153.9256046 -0.270155E-05 0.293E-03 0.18 3.6 T 7 -153.9256049 -0.283911E-06 0.133E-03 0.18 7.9 T 8 -153.9256050 -0.109143E-06 0.637E-04 0.18 16.5 T 9 -153.9256050 -0.251454E-07 0.281E-04 0.18 37.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.0739745 Eh change -0.5863214E-04 Eh gradient norm : 0.0029226 Eh/α predicted -0.4688760E-04 ( -20.03%) displ. norm : 0.1592815 α lambda -0.4528163E-04 maximum displ.: 0.0687636 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -153.9253894 -0.153925E+03 0.259E-02 0.18 0.0 T 2 -153.9252350 0.154405E-03 0.482E-02 0.18 1.0 T 3 -153.9253437 -0.108661E-03 0.354E-02 0.18 1.0 T 4 -153.9253975 -0.537991E-04 0.134E-02 0.18 1.0 T 5 -153.9253989 -0.141605E-05 0.474E-03 0.18 2.2 T 6 -153.9253988 0.103450E-06 0.326E-03 0.18 3.2 T 7 -153.9253997 -0.912912E-06 0.578E-04 0.18 18.2 T 8 -153.9253997 -0.146529E-07 0.403E-04 0.18 26.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -152.0740083 Eh change -0.3375592E-04 Eh gradient norm : 0.0032509 Eh/α predicted -0.2321878E-04 ( -31.22%) displ. norm : 0.2053574 α lambda -0.5655055E-04 maximum displ.: 0.0909661 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -153.9252879 -0.153925E+03 0.287E-02 0.19 0.0 T 2 -153.9252834 0.458461E-05 0.308E-02 0.18 1.0 T 3 -153.9252806 0.273585E-05 0.213E-02 0.19 1.0 T 4 -153.9251926 0.880664E-04 0.379E-02 0.18 1.0 T 5 -153.9252886 -0.960299E-04 0.650E-03 0.19 1.6 T 6 -153.9252899 -0.126171E-05 0.319E-03 0.18 3.3 T 7 -153.9252905 -0.661569E-06 0.567E-04 0.18 18.6 T 8 -153.9252905 -0.821302E-08 0.359E-04 0.18 29.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -152.0740531 Eh change -0.4478741E-04 Eh gradient norm : 0.0027292 Eh/α predicted -0.2947225E-04 ( -34.20%) displ. norm : 0.2694497 α lambda -0.7589863E-04 maximum displ.: 0.1324845 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -153.9256056 -0.153926E+03 0.382E-02 0.19 0.0 T 2 -153.9254280 0.177630E-03 0.712E-02 0.19 1.0 T 3 -153.9255687 -0.140699E-03 0.326E-02 0.19 1.0 T 4 -153.9255587 0.100028E-04 0.344E-02 0.19 1.0 T 5 -153.9256156 -0.569380E-04 0.606E-03 0.19 1.7 T 6 -153.9256165 -0.838736E-06 0.374E-03 0.19 2.8 T 7 -153.9256172 -0.700351E-06 0.538E-04 0.19 19.6 T 8 -153.9256172 -0.363423E-08 0.279E-04 0.19 37.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0741086 Eh change -0.5551486E-04 Eh gradient norm : 0.0022130 Eh/α predicted -0.4070595E-04 ( -26.68%) displ. norm : 0.2490362 α lambda -0.5811782E-04 maximum displ.: 0.1340914 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -153.9257035 -0.153926E+03 0.347E-02 0.19 0.0 T 2 -153.9253875 0.315933E-03 0.855E-02 0.19 1.0 T 3 -153.9257004 -0.312888E-03 0.236E-02 0.19 1.0 T 4 -153.9256971 0.327800E-05 0.264E-02 0.19 1.0 T 5 -153.9257199 -0.227408E-04 0.396E-03 0.19 2.7 T 6 -153.9257208 -0.965548E-06 0.173E-03 0.19 6.1 T 7 -153.9257209 -0.663698E-07 0.715E-04 0.19 14.7 T 8 -153.9257209 0.807660E-09 0.458E-04 0.19 23.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -152.0741516 Eh change -0.4300223E-04 Eh gradient norm : 0.0021627 Eh/α predicted -0.3086227E-04 ( -28.23%) displ. norm : 0.2091143 α lambda -0.4514649E-04 maximum displ.: 0.1222064 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -153.9262662 -0.153926E+03 0.291E-02 0.19 0.0 T 2 -153.9259882 0.277962E-03 0.803E-02 0.19 1.0 T 3 -153.9262680 -0.279764E-03 0.186E-02 0.19 1.0 T 4 -153.9262663 0.163171E-05 0.200E-02 0.19 1.0 T 5 -153.9262812 -0.148512E-04 0.374E-03 0.19 2.8 T 6 -153.9262823 -0.105918E-05 0.120E-03 0.19 8.8 T 7 -153.9262823 -0.123144E-07 0.780E-04 0.19 13.5 T 8 -153.9262823 -0.243145E-07 0.245E-04 0.19 43.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0741865 Eh change -0.3490881E-04 Eh gradient norm : 0.0022829 Eh/α predicted -0.2356357E-04 ( -32.50%) displ. norm : 0.1985090 α lambda -0.3863766E-04 maximum displ.: 0.1213040 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -153.9264155 -0.153926E+03 0.253E-02 0.19 0.0 T 2 -153.9262589 0.156649E-03 0.644E-02 0.19 1.0 T 3 -153.9264085 -0.149586E-03 0.183E-02 0.19 1.0 T 4 -153.9264059 0.255587E-05 0.185E-02 0.19 1.0 T 5 -153.9264247 -0.188016E-04 0.492E-03 0.19 2.1 T 6 -153.9264260 -0.129635E-05 0.138E-03 0.19 7.6 T 7 -153.9264260 -0.169833E-07 0.603E-04 0.19 17.5 T 8 -153.9264260 -0.617766E-08 0.314E-04 0.19 33.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0742160 Eh change -0.2952706E-04 Eh gradient norm : 0.0018203 Eh/α predicted -0.2008266E-04 ( -31.99%) displ. norm : 0.2346702 α lambda -0.2680276E-04 maximum displ.: 0.1497333 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -153.9265040 -0.153927E+03 0.262E-02 0.19 0.0 T 2 -153.9263453 0.158663E-03 0.638E-02 0.19 1.0 T 3 -153.9264929 -0.147531E-03 0.203E-02 0.19 1.0 T 4 -153.9264880 0.485738E-05 0.194E-02 0.19 1.0 T 5 -153.9265151 -0.271071E-04 0.520E-03 0.19 2.0 T 6 -153.9265160 -0.851603E-06 0.198E-03 0.19 5.3 T 7 -153.9265162 -0.197100E-06 0.785E-04 0.19 13.4 T 8 -153.9265162 -0.150376E-07 0.450E-04 0.19 23.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0742433 Eh change -0.2731549E-04 Eh gradient norm : 0.0013470 Eh/α predicted -0.1373271E-04 ( -49.73%) displ. norm : 0.1267564 α lambda -0.1525002E-04 maximum displ.: 0.0854903 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -153.9262400 -0.153926E+03 0.121E-02 0.19 0.0 T 2 -153.9262303 0.970453E-05 0.202E-02 0.19 1.0 T 3 -153.9262351 -0.474499E-05 0.108E-02 0.19 1.0 T 4 -153.9262318 0.322210E-05 0.120E-02 0.19 1.0 T 5 -153.9262405 -0.866000E-05 0.348E-03 0.19 3.0 T 6 -153.9262414 -0.905377E-06 0.800E-04 0.19 13.2 T 7 -153.9262414 -0.740152E-08 0.277E-04 0.19 38.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.039 sec * total energy : -152.0742627 Eh change -0.1938009E-04 Eh gradient norm : 0.0010653 Eh/α predicted -0.7682829E-05 ( -60.36%) displ. norm : 0.1619641 α lambda -0.2344985E-04 maximum displ.: 0.1069931 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -153.9264880 -0.153926E+03 0.183E-02 0.19 0.0 T 2 -153.9264385 0.494868E-04 0.344E-02 0.19 1.0 T 3 -153.9264720 -0.334360E-04 0.198E-02 0.19 1.0 T 4 -153.9264904 -0.184146E-04 0.111E-02 0.19 1.0 T 5 -153.9264898 0.589588E-06 0.510E-03 0.19 2.1 T 6 -153.9264918 -0.196018E-05 0.946E-04 0.19 11.1 T 7 -153.9264918 -0.436796E-08 0.355E-04 0.19 29.7 T 8 -153.9264918 -0.319818E-08 0.224E-04 0.19 47.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0742902 Eh change -0.2743997E-04 Eh gradient norm : 0.0015620 Eh/α predicted -0.1186372E-04 ( -56.76%) displ. norm : 0.2202612 α lambda -0.2557106E-04 maximum displ.: 0.1443574 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -153.9260597 -0.153926E+03 0.215E-02 0.19 0.0 T 2 -153.9260254 0.343501E-04 0.293E-02 0.19 1.0 T 3 -153.9260290 -0.365802E-05 0.254E-02 0.19 1.0 T 4 -153.9260572 -0.281825E-04 0.181E-02 0.19 1.0 T 5 -153.9260610 -0.383651E-05 0.446E-03 0.19 2.4 T 6 -153.9260625 -0.141841E-05 0.110E-03 0.19 9.6 T 7 -153.9260625 -0.144148E-07 0.318E-04 0.19 33.2 T 8 -153.9260625 0.222477E-08 0.256E-04 0.19 41.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0743194 Eh change -0.2921863E-04 Eh gradient norm : 0.0017395 Eh/α predicted -0.1306495E-04 ( -55.29%) displ. norm : 0.2505765 α lambda -0.2446684E-04 maximum displ.: 0.1637875 α in ANC's #1, #2, #9, ... * RMSD in coord.: 0.5867132 α energy gain -0.1342480E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9756436702669021E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010045 0.010189 0.010295 0.010313 0.010412 0.010554 0.010722 0.010867 0.011192 0.011389 0.011763 Highest eigenvalues 2.119154 2.123779 2.135532 2.177957 2.178566 2.180364 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -153.9258827 -0.153926E+03 0.234E-02 0.19 0.0 T 2 -153.9258334 0.492781E-04 0.301E-02 0.19 1.0 T 3 -153.9258301 0.332340E-05 0.325E-02 0.19 1.0 T 4 -153.9258839 -0.537707E-04 0.162E-02 0.19 1.0 T 5 -153.9258854 -0.150520E-05 0.366E-03 0.19 2.9 T 6 -153.9258859 -0.512668E-06 0.102E-03 0.19 10.3 T 7 -153.9258859 -0.251163E-07 0.415E-04 0.19 25.4 T 8 -153.9258859 -0.495669E-08 0.195E-04 0.19 54.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0743495 Eh change -0.3014996E-04 Eh gradient norm : 0.0016457 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0352599 α lambda -0.1145677E-04 maximum displ.: 0.0156023 α in ANC's #7, #1, #2, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -153.9262767 -0.153926E+03 0.117E-02 0.19 0.0 T 2 -153.9262226 0.540711E-04 0.329E-02 0.19 1.0 T 3 -153.9262757 -0.531010E-04 0.942E-03 0.19 1.1 T 4 -153.9262801 -0.442027E-05 0.511E-03 0.19 2.1 T 5 -153.9262786 0.146857E-05 0.455E-03 0.19 2.3 T 6 -153.9262804 -0.172632E-05 0.576E-04 0.19 18.3 T 7 -153.9262804 0.591172E-11 0.335E-04 0.19 31.4 T 8 -153.9262804 -0.442455E-08 0.152E-04 0.19 69.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0743623 Eh change -0.1280232E-04 Eh gradient norm : 0.0008278 Eh/α predicted -0.5843485E-05 ( -54.36%) displ. norm : 0.0851361 α lambda -0.1638650E-04 maximum displ.: 0.0371863 α in ANC's #7, #1, #2, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -153.9265726 -0.153927E+03 0.229E-02 0.19 0.0 T 2 -153.9262622 0.310316E-03 0.725E-02 0.19 1.0 T 3 -153.9265872 -0.324953E-03 0.142E-02 0.19 1.0 T 4 -153.9265919 -0.472174E-05 0.108E-02 0.19 1.0 T 5 -153.9265889 0.299453E-05 0.665E-03 0.19 1.6 T 6 -153.9265925 -0.355690E-05 0.114E-03 0.19 9.2 T 7 -153.9265925 0.334080E-07 0.853E-04 0.19 12.4 T 8 -153.9265925 -0.487883E-07 0.329E-04 0.19 32.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0743764 Eh change -0.1402085E-04 Eh gradient norm : 0.0013592 Eh/α predicted -0.8220775E-05 ( -41.37%) displ. norm : 0.0713827 α lambda -0.9094885E-05 maximum displ.: 0.0323142 α in ANC's #7, #1, #2, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -153.9264100 -0.153926E+03 0.168E-02 0.19 0.0 T 2 -153.9262630 0.147074E-03 0.511E-02 0.19 1.0 T 3 -153.9264168 -0.153799E-03 0.921E-03 0.19 1.1 T 4 -153.9264179 -0.112582E-05 0.864E-03 0.19 1.2 T 5 -153.9264179 -0.125104E-07 0.403E-03 0.19 2.6 T 6 -153.9264190 -0.109182E-05 0.776E-04 0.19 13.6 T 7 -153.9264190 -0.166821E-07 0.341E-04 0.19 30.9 T 8 -153.9264190 -0.217449E-08 0.219E-04 0.19 48.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -152.0743860 Eh change -0.9619914E-05 Eh gradient norm : 0.0012248 Eh/α predicted -0.4559376E-05 ( -52.60%) displ. norm : 0.1067915 α lambda -0.1140849E-04 maximum displ.: 0.0488876 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -153.9262320 -0.153926E+03 0.231E-02 0.19 0.0 T 2 -153.9259569 0.275046E-03 0.708E-02 0.19 1.0 T 3 -153.9262450 -0.288128E-03 0.120E-02 0.19 1.0 T 4 -153.9262461 -0.106696E-05 0.120E-02 0.19 1.0 T 5 -153.9262474 -0.131975E-05 0.435E-03 0.19 2.4 T 6 -153.9262483 -0.867038E-06 0.130E-03 0.19 8.1 T 7 -153.9262484 -0.855729E-07 0.411E-04 0.19 25.7 T 8 -153.9262484 -0.720092E-09 0.309E-04 0.19 34.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -152.0744000 Eh change -0.1401472E-04 Eh gradient norm : 0.0009527 Eh/α predicted -0.5740559E-05 ( -59.04%) displ. norm : 0.2076790 α lambda -0.1989411E-04 maximum displ.: 0.0966688 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -153.9258966 -0.153926E+03 0.378E-02 0.19 0.0 T 2 -153.9253609 0.535709E-03 0.981E-02 0.20 1.0 T 3 -153.9259202 -0.559314E-03 0.224E-02 0.19 1.0 T 4 -153.9259227 -0.252036E-05 0.240E-02 0.19 1.0 T 5 -153.9259273 -0.456614E-05 0.601E-03 0.19 1.8 T 6 -153.9259292 -0.191883E-05 0.179E-03 0.19 5.9 T 7 -153.9259293 -0.114150E-06 0.791E-04 0.19 13.3 T 8 -153.9259293 -0.859842E-08 0.541E-04 0.19 19.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -152.0744216 Eh change -0.2162085E-04 Eh gradient norm : 0.0014041 Eh/α predicted -0.1014045E-04 ( -53.10%) displ. norm : 0.2052073 α lambda -0.1605326E-04 maximum displ.: 0.0988262 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -153.9257117 -0.153926E+03 0.325E-02 0.19 0.0 T 2 -153.9256455 0.662239E-04 0.462E-02 0.19 1.0 T 3 -153.9256664 -0.209543E-04 0.321E-02 0.19 1.0 T 4 -153.9256381 0.283518E-04 0.338E-02 0.19 1.0 T 5 -153.9257157 -0.775990E-04 0.510E-03 0.19 2.1 T 6 -153.9257166 -0.964835E-06 0.914E-04 0.19 11.5 T 7 -153.9257166 -0.843994E-08 0.529E-04 0.19 19.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.039 sec * total energy : -152.0744400 Eh change -0.1835458E-04 Eh gradient norm : 0.0017340 Eh/α predicted -0.8177377E-05 ( -55.45%) displ. norm : 0.2092721 α lambda -0.1695653E-04 maximum displ.: 0.1039602 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -153.9258885 -0.153926E+03 0.302E-02 0.19 0.0 T 2 -153.9258603 0.282111E-04 0.248E-02 0.19 1.0 T 3 -153.9256399 0.220397E-03 0.628E-02 0.19 1.0 T 4 -153.9258583 -0.218375E-03 0.221E-02 0.19 1.0 T 5 -153.9258902 -0.319499E-04 0.317E-03 0.19 3.3 T 6 -153.9258905 -0.328039E-06 0.848E-04 0.19 12.4 T 7 -153.9258905 -0.138650E-08 0.433E-04 0.19 24.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.039 sec * total energy : -152.0744609 Eh change -0.2093850E-04 Eh gradient norm : 0.0015356 Eh/α predicted -0.8644632E-05 ( -58.71%) displ. norm : 0.2504042 α lambda -0.2167886E-04 maximum displ.: 0.1284467 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -153.9261807 -0.153926E+03 0.394E-02 0.19 0.0 T 2 -153.9255654 0.615320E-03 0.930E-02 0.19 1.0 T 3 -153.9261930 -0.627579E-03 0.327E-02 0.19 1.0 T 4 -153.9261162 0.767473E-04 0.348E-02 0.19 1.0 T 5 -153.9262117 -0.954296E-04 0.578E-03 0.19 1.8 T 6 -153.9262124 -0.709178E-06 0.147E-03 0.19 7.2 T 7 -153.9262124 0.368371E-08 0.922E-04 0.19 11.4 T 8 -153.9262124 -0.404044E-07 0.544E-04 0.19 19.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0744863 Eh change -0.2540157E-04 Eh gradient norm : 0.0009335 Eh/α predicted -0.1114655E-04 ( -56.12%) displ. norm : 0.2600148 α lambda -0.2009879E-04 maximum displ.: 0.1382290 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -153.9261987 -0.153926E+03 0.409E-02 0.19 0.0 T 2 -153.9253586 0.840175E-03 0.108E-01 0.18 1.0 T 3 -153.9262254 -0.866799E-03 0.327E-02 0.19 1.0 T 4 -153.9261599 0.654906E-04 0.330E-02 0.19 1.0 T 5 -153.9262407 -0.807774E-04 0.595E-03 0.19 1.8 T 6 -153.9262415 -0.867745E-06 0.160E-03 0.19 6.6 T 7 -153.9262415 0.157229E-07 0.129E-03 0.19 8.2 T 8 -153.9262416 -0.126561E-06 0.370E-04 0.19 28.5 T 9 -153.9262416 0.271112E-08 0.313E-04 0.19 33.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.039 sec * total energy : -152.0745089 Eh change -0.2257321E-04 Eh gradient norm : 0.0010711 Eh/α predicted -0.1035579E-04 ( -54.12%) displ. norm : 0.2349014 α lambda -0.1702001E-04 maximum displ.: 0.1290130 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -153.9264594 -0.153926E+03 0.357E-02 0.19 0.0 T 2 -153.9257489 0.710487E-03 0.101E-01 0.18 1.0 T 3 -153.9264828 -0.733881E-03 0.257E-02 0.19 1.0 T 4 -153.9264091 0.737336E-04 0.310E-02 0.19 1.0 T 5 -153.9264936 -0.845065E-04 0.520E-03 0.18 2.0 T 6 -153.9264951 -0.148974E-05 0.155E-03 0.18 6.8 T 7 -153.9264951 -0.259990E-07 0.996E-04 0.18 10.6 T 8 -153.9264952 -0.704097E-07 0.313E-04 0.18 33.7 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.039 sec * total energy : -152.0745297 Eh change -0.2077325E-04 Eh gradient norm : 0.0011839 Eh/α predicted -0.8720158E-05 ( -58.02%) displ. norm : 0.2500444 α lambda -0.1818650E-04 maximum displ.: 0.1404005 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -153.9266955 -0.153927E+03 0.339E-02 0.18 0.0 T 2 -153.9261803 0.515132E-03 0.859E-02 0.18 1.0 T 3 -153.9267025 -0.522200E-03 0.273E-02 0.18 1.0 T 4 -153.9266426 0.599243E-04 0.291E-02 0.19 1.0 T 5 -153.9267189 -0.762774E-04 0.635E-03 0.18 1.7 T 6 -153.9267217 -0.278068E-05 0.145E-03 0.18 7.3 T 7 -153.9267216 0.366537E-07 0.939E-04 0.18 11.2 T 8 -153.9267217 -0.532521E-07 0.326E-04 0.18 32.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0745528 Eh change -0.2318173E-04 Eh gradient norm : 0.0013345 Eh/α predicted -0.9348845E-05 ( -59.67%) displ. norm : 0.3019184 α lambda -0.2203868E-04 maximum displ.: 0.1722078 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -153.9265076 -0.153927E+03 0.349E-02 0.18 0.0 T 2 -153.9264469 0.607427E-04 0.370E-02 0.18 1.0 T 3 -153.9263499 0.969330E-04 0.535E-02 0.19 1.0 T 4 -153.9265022 -0.152310E-03 0.184E-02 0.18 1.0 T 5 -153.9265058 -0.352375E-05 0.794E-03 0.18 1.3 T 6 -153.9265120 -0.626328E-05 0.177E-03 0.18 5.9 T 7 -153.9265123 -0.261644E-06 0.659E-04 0.18 16.0 T 8 -153.9265123 0.163594E-07 0.563E-04 0.18 18.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0745803 Eh change -0.2745167E-04 Eh gradient norm : 0.0010628 Eh/α predicted -0.1146612E-04 ( -58.23%) displ. norm : 0.3345535 α lambda -0.2297642E-04 maximum displ.: 0.1949994 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -153.9267160 -0.153927E+03 0.356E-02 0.18 0.0 T 2 -153.9267076 0.834088E-05 0.258E-02 0.18 1.0 T 3 -153.9265632 0.144431E-03 0.538E-02 0.19 1.0 T 4 -153.9266482 -0.849754E-04 0.336E-02 0.18 1.0 T 5 -153.9267141 -0.658988E-04 0.664E-03 0.18 1.6 T 6 -153.9267175 -0.341729E-05 0.172E-03 0.18 6.1 T 7 -153.9267176 -0.962262E-07 0.667E-04 0.18 15.8 T 8 -153.9267176 0.126339E-07 0.615E-04 0.18 17.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -152.0746080 Eh change -0.2770687E-04 Eh gradient norm : 0.0010716 Eh/α predicted -0.1206159E-04 ( -56.47%) displ. norm : 0.3202610 α lambda -0.2099390E-04 maximum displ.: 0.1903727 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -153.9263844 -0.153926E+03 0.335E-02 0.18 0.0 T 2 -153.9263574 0.270597E-04 0.266E-02 0.18 1.0 T 3 -153.9259932 0.364111E-03 0.727E-02 0.18 1.0 T 4 -153.9263652 -0.371918E-03 0.221E-02 0.18 1.0 T 5 -153.9263863 -0.211729E-04 0.303E-03 0.18 3.5 T 6 -153.9263865 -0.135665E-06 0.136E-03 0.18 7.8 T 7 -153.9263866 -0.984452E-07 0.700E-04 0.18 15.1 T 8 -153.9263866 -0.284197E-07 0.386E-04 0.18 27.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0746339 Eh change -0.2586687E-04 Eh gradient norm : 0.0012149 Eh/α predicted -0.1097914E-04 ( -57.56%) displ. norm : 0.3381098 α lambda -0.2532921E-04 maximum displ.: 0.2048813 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -153.9268751 -0.153927E+03 0.332E-02 0.18 0.0 T 2 -153.9268643 0.108596E-04 0.239E-02 0.18 1.0 T 3 -153.9266900 0.174262E-03 0.468E-02 0.18 1.0 T 4 -153.9268554 -0.165398E-03 0.332E-02 0.18 1.0 T 5 -153.9268765 -0.210834E-04 0.354E-03 0.18 3.0 T 6 -153.9268771 -0.592621E-06 0.121E-03 0.18 8.7 T 7 -153.9268771 -0.247305E-07 0.783E-04 0.18 13.5 T 8 -153.9268771 -0.309541E-07 0.377E-04 0.18 27.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.039 sec * total energy : -152.0746662 Eh change -0.3233082E-04 Eh gradient norm : 0.0012261 Eh/α predicted -0.1331249E-04 ( -58.82%) displ. norm : 0.4665834 α lambda -0.3510367E-04 maximum displ.: 0.2839588 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -153.9263279 -0.153926E+03 0.456E-02 0.18 0.0 T 2 -153.9263156 0.123547E-04 0.317E-02 0.18 1.0 T 3 -153.9260832 0.232353E-03 0.538E-02 0.18 1.0 T 4 -153.9262098 -0.126551E-03 0.579E-02 0.19 1.0 T 5 -153.9263277 -0.117898E-03 0.746E-03 0.19 1.4 T 6 -153.9263321 -0.442018E-05 0.179E-03 0.18 5.9 T 7 -153.9263321 -0.293127E-07 0.111E-03 0.18 9.5 T 8 -153.9263321 -0.421833E-07 0.599E-04 0.18 17.6 T 9 -153.9263322 -0.133533E-07 0.286E-04 0.18 36.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.0747092 Eh change -0.4297191E-04 Eh gradient norm : 0.0012101 Eh/α predicted -0.1925103E-04 ( -55.20%) displ. norm : 0.4146539 α lambda -0.2845929E-04 maximum displ.: 0.2577524 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -153.9267338 -0.153927E+03 0.390E-02 0.19 0.0 T 2 -153.9267197 0.140264E-04 0.404E-02 0.18 1.0 T 3 -153.9267019 0.178477E-04 0.359E-02 0.19 1.0 T 4 -153.9265522 0.149656E-03 0.450E-02 0.18 1.0 T 5 -153.9267276 -0.175389E-03 0.110E-02 0.19 1.0 T 6 -153.9267369 -0.930256E-05 0.203E-03 0.19 5.2 T 7 -153.9267370 -0.111298E-06 0.109E-03 0.19 9.7 T 8 -153.9267371 -0.463941E-07 0.613E-04 0.19 17.2 T 9 -153.9267371 -0.611371E-08 0.233E-04 0.19 45.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.039 sec * total energy : -152.0747409 Eh change -0.3173943E-04 Eh gradient norm : 0.0011931 Eh/α predicted -0.1531770E-04 ( -51.74%) displ. norm : 0.2774004 α lambda -0.1654104E-04 maximum displ.: 0.1757865 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -153.9263977 -0.153926E+03 0.255E-02 0.19 0.0 T 2 -153.9263773 0.203716E-04 0.295E-02 0.19 1.0 T 3 -153.9263641 0.131898E-04 0.289E-02 0.19 1.0 T 4 -153.9263541 0.999040E-05 0.229E-02 0.19 1.0 T 5 -153.9263959 -0.417519E-04 0.707E-03 0.19 1.5 T 6 -153.9263996 -0.368625E-05 0.118E-03 0.19 8.9 T 7 -153.9263996 -0.287510E-07 0.729E-04 0.19 14.4 T 8 -153.9263996 -0.980071E-08 0.407E-04 0.19 25.9 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0747598 Eh change -0.1893469E-04 Eh gradient norm : 0.0011390 Eh/α predicted -0.8554705E-05 ( -54.82%) displ. norm : 0.1939685 α lambda -0.1399844E-04 maximum displ.: 0.1265444 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -153.9276225 -0.153928E+03 0.223E-02 0.19 0.0 T 2 -153.9273712 0.251333E-03 0.689E-02 0.18 1.0 T 3 -153.9276313 -0.260157E-03 0.118E-02 0.19 1.0 T 4 -153.9276309 0.402413E-06 0.116E-02 0.19 1.0 T 5 -153.9276346 -0.367381E-05 0.411E-03 0.19 2.6 T 6 -153.9276357 -0.113019E-05 0.122E-03 0.19 8.6 T 7 -153.9276358 -0.210812E-07 0.487E-04 0.19 21.7 T 8 -153.9276358 -0.276947E-08 0.246E-04 0.19 42.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0747743 Eh change -0.1445200E-04 Eh gradient norm : 0.0011659 Eh/α predicted -0.7119504E-05 ( -50.74%) displ. norm : 0.1709858 α lambda -0.1150887E-04 maximum displ.: 0.1118813 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -153.9268432 -0.153927E+03 0.173E-02 0.19 0.0 T 2 -153.9268275 0.156790E-04 0.256E-02 0.19 1.0 T 3 -153.9268314 -0.383802E-05 0.172E-02 0.19 1.0 T 4 -153.9268221 0.926601E-05 0.169E-02 0.19 1.0 T 5 -153.9268445 -0.224263E-04 0.322E-03 0.19 3.3 T 6 -153.9268451 -0.571670E-06 0.971E-04 0.19 10.9 T 7 -153.9268451 -0.135577E-08 0.478E-04 0.19 22.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.039 sec * total energy : -152.0747870 Eh change -0.1266497E-04 Eh gradient norm : 0.0009357 Eh/α predicted -0.5832208E-05 ( -53.95%) displ. norm : 0.1302228 α lambda -0.8977782E-05 maximum displ.: 0.0872919 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -153.9268068 -0.153927E+03 0.148E-02 0.19 0.0 T 2 -153.9267547 0.521076E-04 0.335E-02 0.18 1.0 T 3 -153.9268013 -0.465888E-04 0.133E-02 0.19 1.0 T 4 -153.9268069 -0.557367E-05 0.899E-03 0.19 1.2 T 5 -153.9268104 -0.353380E-05 0.269E-03 0.19 3.9 T 6 -153.9268107 -0.326189E-06 0.613E-04 0.19 17.2 T 7 -153.9268107 -0.361092E-08 0.485E-04 0.19 21.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.039 sec * total energy : -152.0747973 Eh change -0.1036047E-04 Eh gradient norm : 0.0007458 Eh/α predicted -0.4524934E-05 ( -56.33%) displ. norm : 0.1257164 α lambda -0.8198338E-05 maximum displ.: 0.0859785 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -153.9266721 -0.153927E+03 0.139E-02 0.19 0.0 T 2 -153.9266503 0.217560E-04 0.236E-02 0.18 1.0 T 3 -153.9266620 -0.116044E-04 0.151E-02 0.19 1.0 T 4 -153.9266689 -0.695752E-05 0.987E-03 0.18 1.1 T 5 -153.9266740 -0.511870E-05 0.303E-03 0.19 3.5 T 6 -153.9266746 -0.522608E-06 0.602E-04 0.19 17.5 T 7 -153.9266746 -0.139434E-08 0.431E-04 0.19 24.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.039 sec * total energy : -152.0748068 Eh change -0.9501280E-05 Eh gradient norm : 0.0004939 Eh/α predicted -0.4130989E-05 ( -56.52%) displ. norm : 0.1023647 α lambda -0.6162260E-05 maximum displ.: 0.0717246 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -153.9268344 -0.153927E+03 0.117E-02 0.19 0.0 T 2 -153.9268324 0.199999E-05 0.149E-02 0.19 1.0 T 3 -153.9268322 0.174203E-06 0.889E-03 0.19 1.2 T 4 -153.9268175 0.146499E-04 0.150E-02 0.18 1.0 T 5 -153.9268348 -0.173092E-04 0.176E-03 0.19 6.0 T 6 -153.9268350 -0.179403E-06 0.515E-04 0.19 20.5 T 7 -153.9268350 -0.273604E-08 0.286E-04 0.19 36.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.039 sec * total energy : -152.0748141 Eh change -0.7247031E-05 Eh gradient norm : 0.0006854 Eh/α predicted -0.3096832E-05 ( -57.27%) displ. norm : 0.0910307 α lambda -0.5347964E-05 maximum displ.: 0.0652057 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -153.9269291 -0.153927E+03 0.932E-03 0.19 0.0 T 2 -153.9269163 0.128193E-04 0.138E-02 0.19 1.0 T 3 -153.9269241 -0.786817E-05 0.110E-02 0.19 1.0 T 4 -153.9269291 -0.499330E-05 0.633E-03 0.19 1.7 T 5 -153.9269298 -0.694390E-06 0.140E-03 0.19 7.5 T 6 -153.9269298 -0.318364E-07 0.425E-04 0.19 24.8 T 7 -153.9269298 -0.196539E-08 0.183E-04 0.19 57.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.039 sec * total energy : -152.0748207 Eh change -0.6590662E-05 Eh gradient norm : 0.0005357 Eh/α predicted -0.2688082E-05 ( -59.21%) displ. norm : 0.0934555 α lambda -0.5711279E-05 maximum displ.: 0.0675017 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -153.9270188 -0.153927E+03 0.104E-02 0.19 0.0 T 2 -153.9270122 0.652481E-05 0.112E-02 0.19 1.0 T 3 -153.9270039 0.834193E-05 0.153E-02 0.19 1.0 T 4 -153.9270190 -0.150874E-04 0.829E-03 0.19 1.3 T 5 -153.9270190 -0.732582E-07 0.257E-03 0.19 4.1 T 6 -153.9270194 -0.317066E-06 0.519E-04 0.19 20.3 T 7 -153.9270194 -0.281594E-08 0.281E-04 0.19 37.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.039 sec * total energy : -152.0748279 Eh change -0.7267488E-05 Eh gradient norm : 0.0006390 Eh/α predicted -0.2870638E-05 ( -60.50%) displ. norm : 0.1071386 α lambda -0.6665093E-05 maximum displ.: 0.0773246 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -153.9270042 -0.153927E+03 0.137E-02 0.19 0.0 T 2 -153.9269622 0.419505E-04 0.249E-02 0.19 1.0 T 3 -153.9269989 -0.366135E-04 0.139E-02 0.19 1.0 T 4 -153.9270048 -0.595943E-05 0.997E-03 0.19 1.1 T 5 -153.9270059 -0.107846E-05 0.485E-03 0.19 2.2 T 6 -153.9270073 -0.140882E-05 0.826E-04 0.19 12.8 T 7 -153.9270073 -0.160404E-07 0.375E-04 0.19 28.1 T 8 -153.9270073 -0.552782E-08 0.221E-04 0.19 47.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0748364 Eh change -0.8448758E-05 Eh gradient norm : 0.0004798 Eh/α predicted -0.3353458E-05 ( -60.31%) displ. norm : 0.1244465 α lambda -0.7140629E-05 maximum displ.: 0.0896804 α in ANC's #2, #1, #27, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -153.9271273 -0.153927E+03 0.159E-02 0.19 0.0 T 2 -153.9271227 0.456031E-05 0.140E-02 0.19 1.0 T 3 -153.9271081 0.146252E-04 0.176E-02 0.19 1.0 T 4 -153.9271098 -0.171100E-05 0.210E-02 0.19 1.0 T 5 -153.9271269 -0.171516E-04 0.579E-03 0.19 1.8 T 6 -153.9271288 -0.184449E-05 0.118E-03 0.19 8.9 T 7 -153.9271288 -0.454893E-07 0.392E-04 0.19 26.9 T 8 -153.9271288 -0.434400E-08 0.271E-04 0.19 38.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.039 sec * total energy : -152.0748451 Eh change -0.8680645E-05 Eh gradient norm : 0.0005885 Eh/α predicted -0.3599356E-05 ( -58.54%) displ. norm : 0.1131528 α lambda -0.5735280E-05 maximum displ.: 0.0816804 α in ANC's #2, #1, #10, ... * RMSD in coord.: 0.5330487 α energy gain -0.5256670E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9762417854961892E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010048 0.010193 0.010282 0.010314 0.010405 0.010520 0.010743 0.010867 0.011247 0.011351 0.011784 Highest eigenvalues 2.119407 2.126397 2.137448 2.178176 2.178559 2.180615 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -153.9268983 -0.153927E+03 0.147E-02 0.19 0.0 T 2 -153.9268888 0.949841E-05 0.148E-02 0.19 1.0 T 3 -153.9268724 0.164511E-04 0.202E-02 0.19 1.0 T 4 -153.9268956 -0.232526E-04 0.143E-02 0.19 1.0 T 5 -153.9268980 -0.242222E-05 0.540E-03 0.19 2.0 T 6 -153.9268997 -0.168329E-05 0.895E-04 0.19 11.8 T 7 -153.9268998 -0.315295E-07 0.373E-04 0.19 28.3 T 8 -153.9268998 -0.553939E-08 0.227E-04 0.19 46.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.039 sec * total energy : -152.0748519 Eh change -0.6868664E-05 Eh gradient norm : 0.0004768 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0161666 α lambda -0.1794592E-05 maximum displ.: 0.0100456 α in ANC's #2, #22, #26, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -153.9269877 -0.153927E+03 0.335E-03 0.19 0.0 T 2 -153.9269861 0.159640E-05 0.565E-03 0.19 1.9 T 3 -153.9269875 -0.137761E-05 0.302E-03 0.19 3.5 T 4 -153.9269878 -0.306303E-06 0.208E-03 0.19 5.1 T 5 -153.9269877 0.644685E-07 0.112E-03 0.19 9.4 T 6 -153.9269878 -0.103984E-06 0.270E-04 0.19 39.1 T 7 -153.9269878 -0.264515E-08 0.791E-05 0.19 133.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.039 sec * total energy : -152.0748542 Eh change -0.2297305E-05 Eh gradient norm : 0.0002281 Eh/α predicted -0.9323691E-06 ( -59.41%) displ. norm : 0.0476466 α lambda -0.3952302E-05 maximum displ.: 0.0291479 α in ANC's #2, #26, #27, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 122 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0281441 Eh -17.6607 kcal/mol total RMSD : 2.7113825 a0 1.4348 Å total power (kW/mol): -0.6056744 (step) -3.8491 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 19.197 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.746 sec ( 3.885%) ANC generation ... 0 min, 0.047 sec ( 0.246%) coordinate transformation ... 0 min, 0.008 sec ( 0.039%) single point calculation ... 0 min, 18.145 sec ( 94.520%) optimization log ... 0 min, 0.058 sec ( 0.301%) hessian update ... 0 min, 0.010 sec ( 0.053%) rational function ... 0 min, 0.042 sec ( 0.219%) ================ final structure: ================ 90 xtb: 6.5.1 (b24c23e) N -1.48071614678982 0.98705524119859 5.68779897183611 Mo -2.66930418070193 2.44252398866682 5.61751258170292 N -4.04319239695593 2.06778543810334 6.90019542313703 C -3.79869546699731 1.87596381859949 8.31561865016674 C -2.28940618445008 1.75753406296869 8.50609855483630 N -1.63387540386710 2.67479135440035 7.54960814439637 C -0.24718775852640 2.24113312004856 7.30453504285766 C -0.28397379992672 0.94195133880480 6.48935238071717 C -1.66746561022089 4.05335203359560 8.10348345820009 C -1.82432989168071 5.04705730776633 6.94034814329806 N -2.46144802360310 4.29593798377942 5.89482384266614 H 0.61207799581628 0.86679824716587 5.85753292200858 H -0.28874674425663 0.05535015494112 7.14152990860380 H 0.24894186093528 3.03026854480367 6.73193544337868 H 0.28645299023453 2.09456448393994 8.25021766658988 H -2.42262726696037 5.91352682629028 7.24313025577579 H -0.85010311269764 5.41538365086001 6.59239541091392 H -2.53913672740037 4.13847062058039 8.75577464126967 H -0.76827084221981 4.25012021588430 8.69394119514235 H -4.28091736887206 0.95997675614435 8.67669388223653 H -4.22103252059457 2.72082379509212 8.88284171715638 H -1.99864453387485 0.73179066516830 8.27119145514807 H -1.98689125992488 1.98798991285158 9.53241707307170 C -4.02741153380754 -5.61916327423282 1.95489049941591 C -3.12401946108120 -4.47197795780314 2.28574487765338 O -1.93813752386506 -4.60967161930907 2.51095881652441 C -3.76074172216239 -3.12360608388556 2.37206171660675 C -4.99321192032168 -2.82128059543963 1.78567738045059 C -5.52577902303090 -1.54903843397330 1.92090028946531 C -4.84545720646123 -0.59634543497451 2.64502373807353 F -5.41193721940068 0.62655940294730 2.78293684643560 C -3.60135553997227 -0.85516571371590 3.26114418851580 C -2.94666782371519 0.13121159271782 4.06833484037531 O -3.38109585930371 1.32977946186257 4.14931355747998 C -1.68530590725805 -0.16129389727494 4.84173839759037 C -3.08234589184568 -2.14968446615907 3.08580768496911 C -6.09041936367521 10.70404848304861 1.57819515431082 C -4.99630353339410 9.74550610902753 1.95222671836894 O -3.83057873069111 9.96084195593923 1.68451452385116 C -5.39544141623679 8.50458796007953 2.67733147680041 C -6.71682222834198 8.21703879331997 3.03688560210055 C -7.01157884272967 7.03743776883168 3.70097612622925 C -5.99667297337657 6.16490114682237 4.02907796722878 F -6.32687114728347 4.99581749607348 4.64025861804085 C -4.65374618693372 6.42177713855556 3.71055394028639 C -3.54308766515768 5.54571507395636 4.05774214693348 O -2.49465343200507 5.49837348444315 3.40002521164469 C -3.68276247348721 4.66605266678248 5.28879871294680 C -4.39341936969245 7.60211573050294 3.00532640147947 C -8.42508092928178 -4.90551487852866 4.21990099297664 C -7.22194216434542 -4.03324279917943 4.43195718456013 O -6.08926239293062 -4.45129800035073 4.28594634836335 C -7.46714680240859 -2.61908797358323 4.82601336531712 C -8.72983756805897 -2.01976260250001 4.77082197147327 C -8.87660104027146 -0.69347593062443 5.13295038620518 C -7.78078537100710 0.03508044260112 5.55455848137031 F -7.99128121123728 1.32722998710536 5.89278133085478 C -6.49781496441923 -0.52395173695449 5.63145699660406 C -5.27941538749960 0.17423824964938 6.05427894174947 O -4.18231864893676 -0.37740145701448 6.02282438153292 C -5.35640434546045 1.63338553546243 6.50017191245063 C -6.38258256056478 -1.86654204399615 5.25262478993717 H -3.48358220026725 -6.55536135642082 2.05135216476940 H -4.87423466461487 -5.60462041615764 2.63818861968904 H -4.39718876809003 -5.52615605746608 0.93637614987095 H -5.53420694964097 -3.56138883296930 1.22177652844905 H -6.47334083263155 -1.29012680857118 1.47455755873120 H -0.83090635853827 -0.31573909618418 4.16148486288334 H -1.81625211205476 -1.07298095914643 5.44101129880602 H -2.13222245017440 -2.41727254225936 3.51954717938307 H -6.59558150447037 11.05971145875668 2.47343840498506 H -6.81898322170028 10.20963787881046 0.93978246819303 H -5.66145653756142 11.55057586913807 1.04776037535357 H -7.51790437792946 8.89514069515154 2.79829081786344 H -8.02673696771298 6.78345982070135 3.96289695017368 H -4.41841646454747 5.06459520226500 6.00563386008009 H -4.03729670632373 3.62681603582990 4.90150243625321 H -3.37378596820990 7.82397724373413 2.72573376130712 H -9.08172358588914 -4.86466014956790 5.08526833550118 H -8.10623570721429 -5.93119781177677 4.05115163532130 H -8.97955031132842 -4.56072545919054 3.34925807165780 H -9.59378784435142 -2.57091833430449 4.44032442018541 H -9.83879623713527 -0.20704221955532 5.09221614780635 H -6.08784888854712 1.74814531109333 7.30838604245521 H -5.71271822691932 2.22356070600595 5.64438505429200 H -5.40738519029155 -2.32983853688494 5.29574740908651 N -1.21494730696657 3.01537587113332 3.73452768744231 H -1.49357612419012 3.97783006849897 3.48534585872443 H -1.38304536376251 2.44399600696857 2.90589372097192 H -0.20690234855553 3.03570426500218 3.87859488513991 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.8804 N1-C8=1.4411 N1-C35=1.4410 Mo2-N1=1.8804 Mo2-N3=1.9166 Mo2-N6=2.2043 Mo2-N11=1.8855 Mo2-C33=2.7963 Mo2-O34=1.9750 Mo2-C48=2.4656 Mo2-H77=1.9459 Mo2-N87=2.4472 N3-Mo2=1.9166 N3-C4=1.4491 N3-C61=1.4399 C4-N3=1.4491 C4-C5=1.5259 C4-H20=1.0963 C4-H21=1.1018 C5-C4=1.5259 C5-N6=1.4785 C5-H22=1.0917 C5-H23=1.0945 N6-Mo2=2.2043 N6-C5=1.4785 N6-C7=1.4734 N6-C9=1.4860 C7-N6=1.4734 C7-C8=1.5342 C7-H14=1.0940 C7-H15=1.0957 C8-N1=1.4411 C8-C7=1.5342 C8-H12=1.0990 C8-H13=1.1006 C9-N6=1.4860 C9-C10=1.5378 C9-H18=1.0920 C9-H19=1.0936 C10-C9=1.5378 C10-N11=1.4364 C10-H16=1.0956 C10-H17=1.0981 N11-Mo2=1.8855 N11-C10=1.4364 N11-C48=1.4127 H12-C8=1.0990 H13-C8=1.1006 H14-C7=1.0940 H15-C7=1.0957 H16-C10=1.0956 H17-C10=1.0981 H18-C9=1.0920 H19-C9=1.0936 H20-C4=1.0963 H21-C4=1.1018 H22-C5=1.0917 H23-C5=1.0945 C24-C25=1.4972 C24-H63=1.0870 C24-H64=1.0882 C24-H65=1.0875 C25-C24=1.4972 C25-O26=1.2149 C25-C27=1.4936 O26-C25=1.2149 C27-C25=1.4936 C27-C28=1.3979 C27-C36=1.3850 C28-C27=1.3979 C28-C29=1.3858 C28-H66=1.0763 C29-C28=1.3858 C29-C30=1.3765 C29-H67=1.0789 C30-C29=1.3765 C30-F31=1.3548 C30-C32=1.4122 F31-C30=1.3548 C32-C30=1.4122 C32-C33=1.4329 C32-C36=1.4057 C33-Mo2=2.7963 C33-C32=1.4329 C33-O34=1.2774 C33-C35=1.5082 O34-Mo2=1.9750 O34-C33=1.2774 C35-N1=1.4410 C35-C33=1.5082 C35-H68=1.1030 C35-H69=1.0988 C36-C27=1.3850 C36-C32=1.4057 C36-H70=1.0782 C37-C38=1.5019 C37-H71=1.0877 C37-H72=1.0876 C37-H73=1.0872 C38-C37=1.5019 C38-O39=1.2153 C38-C40=1.4916 O39-C38=1.2153 C40-C38=1.4916 C40-C41=1.3993 C40-C49=1.3878 C41-C40=1.3993 C41-C42=1.3854 C41-H74=1.0763 C42-C41=1.3854 C42-C43=1.3780 C42-H75=1.0787 C43-C42=1.3780 C43-F44=1.3599 C43-C45=1.4039 F44-C43=1.3599 C45-C43=1.4039 C45-C46=1.4566 C45-C49=1.3994 C46-C45=1.4566 C46-O47=1.2386 C46-C48=1.5195 O47-C46=1.2386 C48-Mo2=2.4656 C48-N11=1.4127 C48-C46=1.5195 C48-H76=1.1018 C48-H77=1.1643 C49-C40=1.3878 C49-C45=1.3994 C49-H78=1.0803 C50-C51=1.5011 C50-H79=1.0871 C50-H80=1.0873 C50-H81=1.0883 C51-C50=1.5011 C51-O52=1.2162 C51-C53=1.4884 O52-C51=1.2162 C53-C51=1.4884 C53-C54=1.3988 C53-C62=1.3873 C54-C53=1.3988 C54-C55=1.3826 C54-H82=1.0768 C55-C54=1.3826 C55-C56=1.3818 C55-H83=1.0789 C56-C55=1.3818 C56-F57=1.3522 C56-C58=1.4016 F57-C56=1.3522 C58-C56=1.4016 C58-C59=1.4665 C58-C62=1.3998 C59-C58=1.4665 C59-O60=1.2284 C59-C61=1.5277 O60-C59=1.2284 C61-N3=1.4399 C61-C59=1.5277 C61-H84=1.0961 C61-H85=1.0989 C62-C53=1.3873 C62-C58=1.3998 C62-H86=1.0805 H63-C24=1.0870 H64-C24=1.0882 H65-C24=1.0875 H66-C28=1.0763 H67-C29=1.0789 H68-C35=1.1030 H69-C35=1.0988 H70-C36=1.0782 H71-C37=1.0877 H72-C37=1.0876 H73-C37=1.0872 H74-C41=1.0763 H75-C42=1.0787 H76-C48=1.1018 H77-Mo2=1.9459 H77-C48=1.1643 H78-C49=1.0803 H79-C50=1.0871 H80-C50=1.0873 H81-C50=1.0883 H82-C54=1.0768 H83-C55=1.0789 H84-C61=1.0961 H85-C61=1.0989 H86-C62=1.0805 N87-Mo2=2.4472 N87-H88=1.0325 N87-H89=1.0205 N87-H90=1.0185 H88-N87=1.0325 H89-N87=1.0205 H90-N87=1.0185 C H Rav=1.0919 sigma=0.0147 Rmin=1.0763 Rmax=1.1643 36 C C Rav=1.4410 sigma=0.0568 Rmin=1.3765 Rmax=1.5378 33 N H Rav=1.0238 sigma=0.0062 Rmin=1.0185 Rmax=1.0325 3 N C Rav=1.4509 sigma=0.0223 Rmin=1.4127 Rmax=1.4860 9 O C Rav=1.2318 sigma=0.0221 Rmin=1.2149 Rmax=1.2774 6 F C Rav=1.3556 sigma=0.0032 Rmin=1.3522 Rmax=1.3599 3 Mo H Rav=1.9459 sigma=0.0000 Rmin=1.9459 Rmax=1.9459 1 Mo C Rav=2.6309 sigma=0.1653 Rmin=2.4656 Rmax=2.7963 2 Mo N Rav=2.0668 sigma=0.2253 Rmin=1.8804 Rmax=2.4472 5 Mo O Rav=1.9750 sigma=0.0000 Rmin=1.9750 Rmax=1.9750 1 selected bond angles (degree) -------------------- C8-N1-Mo2=124.74 C35-N1-Mo2=120.34 C35-N1-C8=114.81 N3-Mo2-N1=106.07 N6-Mo2-N1= 75.63 N6-Mo2-N3= 76.75 N11-Mo2-N1=133.29 N11-Mo2-N3= 99.95 N11-Mo2-N6= 73.49 C33-Mo2-N1= 56.20 C33-Mo2-N3= 97.94 C33-Mo2-N6=128.26 C33-Mo2-N11=154.81 O34-Mo2-N1= 79.60 O34-Mo2-N3= 97.41 O34-Mo2-N6=151.67 O34-Mo2-N11=134.66 O34-Mo2-C33= 24.03 C48-Mo2-N1=164.32 C48-Mo2-N3= 88.33 C48-Mo2-N6=102.41 C48-Mo2-N11= 34.76 C48-Mo2-C33=129.11 C48-Mo2-O34=105.12 H77-Mo2-N1=158.31 H77-Mo2-N3= 82.03 H77-Mo2-N6=126.06 H77-Mo2-N11= 62.18 H77-Mo2-C33=103.27 H77-Mo2-O34= 79.40 H77-Mo2-C48= 27.52 N87-Mo2-N1= 80.46 N87-Mo2-N3=170.66 N87-Mo2-N6=111.75 N87-Mo2-N11= 79.49 N87-Mo2-C33= 79.99 N87-Mo2-O34= 76.94 N87-Mo2-C48= 86.02 N87-Mo2-H77= 89.55 C4-N3-Mo2=123.96 C61-N3-Mo2=121.79 C61-N3-C4=112.66 C5-C4-N3=107.40 H20-C4-N3=110.98 H20-C4-C5=109.21 H21-C4-N3=109.67 H21-C4-C5=111.99 H21-C4-H20=107.61 N6-C5-C4=108.04 H22-C5-C4=108.03 H22-C5-N6=109.00 H23-C5-C4=111.97 H23-C5-N6=110.70 H23-C5-H22=109.03 C5-N6-Mo2=107.06 C7-N6-Mo2=105.38 C7-N6-C5=110.02 C9-N6-Mo2=114.44 C9-N6-C5=108.93 C9-N6-C7=110.87 C8-C7-N6=108.36 H14-C7-N6=107.55 H14-C7-C8=110.10 H15-C7-N6=110.74 H15-C7-C8=110.92 H15-C7-H14=109.11 C7-C8-N1=106.80 H12-C8-N1=111.07 H12-C8-C7=110.11 H13-C8-N1=110.56 H13-C8-C7=111.56 H13-C8-H12=106.80 C10-C9-N6=108.65 H18-C9-N6=108.24 H18-C9-C10=108.66 H19-C9-N6=110.46 H19-C9-C10=112.09 H19-C9-H18=108.65 N11-C10-C9=104.94 H16-C10-C9=110.96 H16-C10-N11=111.87 H17-C10-C9=111.46 H17-C10-N11=109.77 H17-C10-H16=107.86 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=265.70 N3-Mo2-N1-C35= 89.69 N6-Mo2-N1-C8=337.03 N6-Mo2-N1-C35=161.03 N11-Mo2-N1-C8= 26.92 N11-Mo2-N1-C35=210.91 C33-Mo2-N1-C8=176.84 C33-Mo2-N1-C35= 0.84 O34-Mo2-N1-C8=170.90 O34-Mo2-N1-C35=354.90 C48-Mo2-N1-C8= 61.78 C48-Mo2-N1-C35=245.77 H77-Mo2-N1-C8=156.22 H77-Mo2-N1-C35=340.21 N87-Mo2-N1-C8= 92.56 N87-Mo2-N1-C35=276.55 C4-N3-Mo2-N1= 59.86 C4-N3-Mo2-N6=349.32 C4-N3-Mo2-N11=279.06 C4-N3-Mo2-C33=116.87 C4-N3-Mo2-O34=141.12 C4-N3-Mo2-C48=246.15 C4-N3-Mo2-H77=219.26 C4-N3-Mo2-N87=193.35 C61-N3-Mo2-N1=255.28 C61-N3-Mo2-N6=184.74 C61-N3-Mo2-N11=114.48 C61-N3-Mo2-C33=312.29 C61-N3-Mo2-O34=336.54 C61-N3-Mo2-C48= 81.57 C61-N3-Mo2-H77= 54.68 C61-N3-Mo2-N87= 28.77 C5-C4-N3-Mo2=349.19 C5-C4-N3-C61=155.02 H20-C4-N3-Mo2=229.88 H20-C4-N3-C61= 35.70 H21-C4-N3-Mo2=111.11 H21-C4-N3-C61=276.94 N6-C5-C4-N3= 36.24 N6-C5-C4-H20=156.68 N6-C5-C4-H21=275.77 H22-C5-C4-N3=278.46 H22-C5-C4-H20= 38.90 H22-C5-C4-H21=157.99 H23-C5-C4-N3=158.39 H23-C5-C4-H20=278.83 H23-C5-C4-H21= 37.92 C5-N6-Mo2-N1=279.40 C5-N6-Mo2-N3= 30.13 C5-N6-Mo2-N11=134.90 C5-N6-Mo2-C33=300.42 C5-N6-Mo2-O34=309.20 C5-N6-Mo2-C48=115.40 C5-N6-Mo2-H77= 99.78 C5-N6-Mo2-N87=206.04 C7-N6-Mo2-N1= 36.52 C7-N6-Mo2-N3=147.24 C7-N6-Mo2-N11=252.01 C7-N6-Mo2-C33= 57.54 C7-N6-Mo2-O34= 66.31 C7-N6-Mo2-C48=232.51 C7-N6-Mo2-H77=216.89 C7-N6-Mo2-N87=323.16 C9-N6-Mo2-N1=158.59 C9-N6-Mo2-N3=269.31 C9-N6-Mo2-N11= 14.09 C9-N6-Mo2-C33=179.61 C9-N6-Mo2-O34=188.38 C9-N6-Mo2-C48=354.58 C9-N6-Mo2-H77=338.96 C9-N6-Mo2-N87= 85.23 Mo2-N6-C5-C4=316.26 Mo2-N6-C5-H22= 73.41 Mo2-N6-C5-H23=193.33 C7-N6-C5-C4=202.23 C7-N6-C5-H22=319.39 C7-N6-C5-H23= 79.30 C9-N6-C5-C4= 80.51 C9-N6-C5-H22=197.67 C9-N6-C5-H23=317.58 C8-C7-N6-Mo2=315.24 C8-C7-N6-C5= 70.34 C8-C7-N6-C9=190.89 H14-C7-N6-Mo2= 74.24 H14-C7-N6-C5=189.33 H14-C7-N6-C9=309.89 H15-C7-N6-Mo2=193.38 H15-C7-N6-C5=308.47 H15-C7-N6-C9= 69.03 C7-C8-N1-Mo2= 3.59 C7-C8-N1-C35=179.80 H12-C8-N1-Mo2=243.52 H12-C8-N1-C35= 59.72 H13-C8-N1-Mo2=125.13 H13-C8-N1-C35=301.34 N1-C8-C7-N6= 29.69 N1-C8-C7-H14=272.32 N1-C8-C7-H15=151.45 H12-C8-C7-N6=150.38 H12-C8-C7-H14= 33.01 H12-C8-C7-H15=272.14 H13-C8-C7-N6=268.79 H13-C8-C7-H14=151.41 H13-C8-C7-H15= 30.55 C10-C9-N6-Mo2=333.98 C10-C9-N6-C5=214.21 C10-C9-N6-C7= 93.01 H18-C9-N6-Mo2= 91.81 H18-C9-N6-C5=332.03 H18-C9-N6-C7=210.83 H19-C9-N6-Mo2=210.65 H19-C9-N6-C5= 90.87 H19-C9-N6-C7=329.67 N11-C10-C9-N6= 25.12 N11-C10-C9-H18=267.56 N11-C10-C9-H19=147.47 H16-C10-C9-N6=146.12 H16-C10-C9-H18= 28.56 H16-C10-C9-H19=268.48 H17-C10-C9-N6=266.36 H17-C10-C9-H18=148.80 H17-C10-C9-H19= 28.71 CMA Distance (Angstroems) --------------------------- R(CMA): 3.5423 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 249 : : # atomic orbitals 248 : : # shells 142 : : # electrons 270 : : 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 -153.9269878 -0.153927E+03 0.398E-05 0.19 0.0 T 2 -153.9269878 0.811497E-09 0.116E-04 0.19 90.7 T 3 -153.9269878 -0.855692E-09 0.378E-05 0.19 278.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8576290 -23.3373 ... ... ... ... 130 2.0000 -0.4195942 -11.4177 131 2.0000 -0.4166898 -11.3387 132 2.0000 -0.4125875 -11.2271 133 2.0000 -0.4089800 -11.1289 134 2.0000 -0.3896368 -10.6026 135 1.0000 -0.3640286 -9.9057 136 0.9746 -0.3302887 -8.9876 (HOMO) 137 0.0254 -0.3233555 -8.7990 (LUMO) 138 0.0000 -0.3127150 -8.5094 139 -0.3044291 -8.2839 140 -0.3027191 -8.2374 141 -0.2965186 -8.0687 ... ... ... 248 1.7432714 47.4368 ------------------------------------------------------------- HL-Gap 0.0069331 Eh 0.1887 eV Fermi-level -0.3518274 Eh -9.5737 eV transition dipole moment (au) for excitation: 135 136 X Y Z -0.7349 -2.0204 -0.9137 total (au/Debye): 2.336 5.938 dE (eV) : 0.918 oscillator strength : 0.17358E+00 SCC (total) 0 d, 0 h, 0 min, 0.138 sec SCC setup ... 0 min, 0.002 sec ( 1.557%) Dispersion ... 0 min, 0.002 sec ( 1.397%) classical contributions ... 0 min, 0.000 sec ( 0.130%) integral evaluation ... 0 min, 0.009 sec ( 6.733%) iterations ... 0 min, 0.033 sec ( 23.824%) molecular gradient ... 0 min, 0.039 sec ( 28.097%) printout ... 0 min, 0.053 sec ( 38.225%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -152.074854220146 Eh :: :: total w/o Gsasa/hb -152.035859088301 Eh :: :: gradient norm 0.000229910510 Eh/a0 :: :: HOMO-LUMO gap 0.188659656684 eV :: ::.................................................:: :: SCC energy -153.926987830754 Eh :: :: -> isotropic ES 0.326104104936 Eh :: :: -> anisotropic ES -0.016951930893 Eh :: :: -> anisotropic XC 0.044377875940 Eh :: :: -> dispersion -0.127876391882 Eh :: :: -> Gsolv -0.102967879137 Eh :: :: -> Gelec -0.063972747292 Eh :: :: -> Gsasa -0.043519011717 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.848328356633 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00023 estimated CPU time 46.97 min estimated wall time 3.92 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -16.40 9.90 17.86 22.21 27.29 28.42 eigval : 32.62 39.00 41.98 46.15 52.61 64.28 eigval : 73.46 76.96 77.94 90.91 93.05 99.28 eigval : 105.35 105.90 110.88 116.17 120.58 129.62 eigval : 133.58 148.95 158.74 164.09 172.10 174.35 eigval : 189.69 194.48 200.40 203.60 204.96 206.88 eigval : 217.65 224.67 232.32 241.87 248.91 251.28 eigval : 256.18 271.18 279.90 281.30 284.32 296.66 eigval : 297.89 312.68 322.84 324.99 325.52 328.47 eigval : 330.63 334.84 340.50 351.46 359.96 371.26 eigval : 385.92 395.61 399.79 404.92 413.48 429.19 eigval : 438.93 448.13 454.63 456.29 464.18 472.78 eigval : 473.67 488.39 502.22 512.35 518.27 526.66 eigval : 530.11 533.79 545.91 556.41 557.34 564.11 eigval : 566.98 569.06 579.69 601.13 605.52 610.22 eigval : 615.65 621.57 627.94 640.42 646.95 647.17 eigval : 668.42 673.53 674.06 700.74 701.32 709.96 eigval : 779.47 783.58 787.49 798.98 813.90 817.23 eigval : 818.61 845.75 863.76 864.42 865.76 869.28 eigval : 881.59 895.02 897.90 900.56 901.86 903.64 eigval : 905.89 915.55 924.22 952.56 972.42 977.91 eigval : 980.87 982.47 984.26 987.15 989.24 998.16 eigval : 1002.77 1009.40 1012.84 1035.87 1042.53 1043.29 eigval : 1061.43 1071.04 1086.92 1093.58 1096.98 1098.85 eigval : 1102.79 1110.18 1117.15 1118.84 1123.37 1127.69 eigval : 1140.51 1145.78 1157.60 1165.50 1179.30 1184.63 eigval : 1185.60 1187.20 1188.67 1194.07 1199.99 1203.63 eigval : 1206.80 1209.55 1214.28 1224.94 1225.87 1226.24 eigval : 1230.31 1234.05 1245.58 1248.37 1259.89 1262.30 eigval : 1267.25 1281.71 1284.37 1298.62 1300.07 1314.33 eigval : 1317.66 1328.21 1331.78 1332.99 1334.13 1334.28 eigval : 1336.98 1338.71 1351.83 1354.46 1357.80 1361.83 eigval : 1378.19 1382.87 1399.48 1411.66 1434.80 1435.14 eigval : 1437.30 1440.20 1443.24 1444.08 1445.37 1449.39 eigval : 1450.28 1450.50 1450.81 1452.01 1456.84 1467.30 eigval : 1474.23 1477.02 1515.14 1521.83 1525.54 1526.05 eigval : 1528.20 1536.06 1547.30 1558.63 1568.57 1600.83 eigval : 1689.00 1691.14 1699.32 2179.89 2827.14 2837.83 eigval : 2842.28 2856.97 2881.02 2886.95 2893.49 2894.33 eigval : 2917.42 2923.25 2933.23 2937.25 2947.12 2957.12 eigval : 2960.96 2981.31 2988.77 3021.82 3028.31 3028.37 eigval : 3031.89 3032.46 3038.17 3053.99 3054.95 3056.18 eigval : 3094.66 3095.63 3103.56 3106.40 3107.16 3112.36 eigval : 3126.49 3128.61 3130.54 3137.90 3360.16 3386.62 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8576289 -23.3373 ... ... ... ... 124 2.0000 -0.4455347 -12.1236 125 2.0000 -0.4453724 -12.1192 126 2.0000 -0.4444178 -12.0932 127 2.0000 -0.4404689 -11.9858 128 2.0000 -0.4353969 -11.8478 129 2.0000 -0.4281266 -11.6499 130 2.0000 -0.4195942 -11.4177 131 2.0000 -0.4166897 -11.3387 132 2.0000 -0.4125875 -11.2271 133 2.0000 -0.4089800 -11.1289 134 2.0000 -0.3896370 -10.6026 135 1.0000 -0.3640288 -9.9057 136 0.9746 -0.3302886 -8.9876 (HOMO) 137 0.0254 -0.3233554 -8.7989 (LUMO) 138 0.0000 -0.3127151 -8.5094 139 -0.3044290 -8.2839 140 -0.3027193 -8.2374 141 -0.2965187 -8.0687 142 -0.2941998 -8.0056 143 -0.2547490 -6.9321 144 -0.2479781 -6.7478 145 -0.2436550 -6.6302 146 -0.2392450 -6.5102 147 -0.2155814 -5.8663 ... ... ... 248 1.7432714 47.4368 ------------------------------------------------------------- HL-Gap 0.0069332 Eh 0.1887 eV Fermi-level -0.3518275 Eh -9.5737 eV # Z covCN q C6AA α(0) 1 7 N 2.692 -0.216 25.715 7.531 2 42 Mo 7.251 0.573 359.473 38.996 3 7 N 2.681 -0.249 26.479 7.642 4 6 C 3.838 0.003 20.511 6.443 5 6 C 3.843 -0.035 21.165 6.544 6 7 N 3.539 -0.098 23.151 7.146 7 6 C 3.861 -0.038 21.204 6.548 8 6 C 3.852 -0.013 20.778 6.483 9 6 C 3.789 -0.036 21.221 6.561 10 6 C 3.791 0.002 20.549 6.456 11 7 N 2.686 -0.250 26.511 7.647 12 1 H 0.923 0.090 1.880 2.144 13 1 H 0.923 0.090 1.881 2.145 14 1 H 0.924 0.106 1.735 2.060 15 1 H 0.924 0.113 1.672 2.022 16 1 H 0.924 0.079 1.988 2.205 17 1 H 0.923 0.084 1.942 2.179 18 1 H 0.924 0.106 1.733 2.059 19 1 H 0.924 0.108 1.713 2.047 20 1 H 0.924 0.076 2.018 2.222 21 1 H 0.923 0.068 2.111 2.272 22 1 H 0.924 0.109 1.705 2.042 23 1 H 0.924 0.105 1.737 2.061 24 6 C 3.754 -0.148 23.426 6.901 25 6 C 2.819 0.244 22.913 7.843 26 8 O 0.857 -0.397 21.629 6.235 27 6 C 2.965 -0.004 28.128 8.699 28 6 C 2.923 -0.022 28.566 8.765 29 6 C 2.912 -0.047 29.160 8.855 30 6 C 2.787 0.171 24.318 8.078 31 9 F 0.786 -0.229 11.541 4.013 32 6 C 2.961 -0.018 28.457 8.750 33 6 C 3.098 0.199 23.669 7.973 34 8 O 1.651 -0.350 19.905 6.023 35 6 C 3.903 -0.011 20.715 6.470 36 6 C 2.933 -0.026 28.653 8.779 37 6 C 3.754 -0.146 23.374 6.894 38 6 C 2.819 0.240 22.990 7.856 39 8 O 0.858 -0.399 21.667 6.241 40 6 C 2.965 -0.014 28.349 8.733 41 6 C 2.923 -0.028 28.701 8.785 42 6 C 2.913 -0.043 29.067 8.841 43 6 C 2.785 0.160 24.531 8.113 44 9 F 0.786 -0.243 11.690 4.039 45 6 C 2.962 -0.036 28.902 8.818 46 6 C 2.821 0.199 23.767 7.988 47 8 O 0.857 -0.440 22.490 6.358 48 6 C 4.434 0.015 20.233 6.388 49 6 C 2.936 -0.011 28.297 8.724 50 6 C 3.754 -0.147 23.394 6.897 51 6 C 2.819 0.241 22.981 7.855 52 8 O 0.858 -0.403 21.745 6.252 53 6 C 2.965 -0.016 28.402 8.742 54 6 C 2.923 -0.025 28.632 8.775 55 6 C 2.914 -0.043 29.068 8.841 56 6 C 2.785 0.169 24.360 8.084 57 9 F 0.787 -0.232 11.570 4.018 58 6 C 2.961 -0.032 28.797 8.802 59 6 C 2.824 0.210 23.549 7.952 60 8 O 0.859 -0.383 21.343 6.194 61 6 C 3.862 -0.003 20.588 6.453 62 6 C 2.939 -0.013 28.335 8.730 63 1 H 0.925 0.071 2.075 2.253 64 1 H 0.925 0.099 1.792 2.093 65 1 H 0.925 0.085 1.931 2.173 66 1 H 0.926 0.079 1.994 2.208 67 1 H 0.926 0.074 2.046 2.237 68 1 H 0.923 0.084 1.939 2.178 69 1 H 0.923 0.108 1.716 2.049 70 1 H 0.926 0.083 1.950 2.183 71 1 H 0.925 0.087 1.911 2.162 72 1 H 0.925 0.085 1.929 2.172 73 1 H 0.925 0.072 2.064 2.247 74 1 H 0.926 0.083 1.950 2.184 75 1 H 0.926 0.081 1.969 2.194 76 1 H 0.923 0.083 1.948 2.183 77 1 H 1.641 0.118 1.620 1.987 78 1 H 0.926 0.081 1.964 2.192 79 1 H 0.925 0.084 1.943 2.180 80 1 H 0.925 0.074 2.037 2.232 81 1 H 0.925 0.090 1.878 2.143 82 1 H 0.926 0.083 1.945 2.181 83 1 H 0.926 0.080 1.984 2.203 84 1 H 0.924 0.074 2.045 2.236 85 1 H 0.923 0.077 2.011 2.217 86 1 H 0.926 0.082 1.958 2.188 87 7 N 3.207 -0.353 29.064 8.007 88 1 H 0.859 0.234 0.949 1.526 89 1 H 0.860 0.189 1.161 1.688 90 1 H 0.860 0.201 1.103 1.645 Mol. C6AA /au·bohr⁶ : 98383.473966 Mol. C8AA /au·bohr⁸ : 2664328.536469 Mol. α(0) /au : 491.353644 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 3.361 -- 2 Mo 1.161 8 C 1.006 35 C 1.005 2 42 Mo 6.336 -- 1 N 1.161 3 N 1.079 11 N 1.041 34 O 0.649 6 N 0.542 87 N 0.385 77 H 0.211 48 C 0.148 3 7 N 3.372 -- 2 Mo 1.079 61 C 1.013 4 C 0.996 4 6 C 3.974 -- 3 N 0.996 5 C 0.990 20 H 0.956 21 H 0.944 5 6 C 3.951 -- 4 C 0.990 23 H 0.958 6 N 0.954 22 H 0.942 6 7 N 3.553 -- 7 C 0.962 9 C 0.954 5 C 0.954 2 Mo 0.542 7 6 C 3.952 -- 8 C 0.987 6 N 0.962 15 H 0.956 14 H 0.946 8 6 C 3.971 -- 1 N 1.006 7 C 0.987 12 H 0.943 13 H 0.941 9 6 C 3.946 -- 10 C 0.979 19 H 0.960 6 N 0.954 18 H 0.952 10 6 C 3.971 -- 11 N 0.990 9 C 0.979 16 H 0.958 17 H 0.949 11 7 N 3.295 -- 48 C 1.046 2 Mo 1.041 10 C 0.990 12 1 H 0.987 -- 8 C 0.943 13 1 H 0.987 -- 8 C 0.941 14 1 H 0.989 -- 7 C 0.946 15 1 H 0.986 -- 7 C 0.956 16 1 H 0.992 -- 10 C 0.958 17 1 H 0.988 -- 10 C 0.949 18 1 H 0.988 -- 9 C 0.952 19 1 H 0.987 -- 9 C 0.960 20 1 H 0.993 -- 4 C 0.956 21 1 H 0.993 -- 4 C 0.944 22 1 H 0.988 -- 5 C 0.942 23 1 H 0.988 -- 5 C 0.958 24 6 C 3.990 -- 25 C 1.022 63 H 0.981 65 H 0.948 64 H 0.948 25 6 C 3.913 -- 26 O 1.806 24 C 1.022 27 C 1.008 26 8 O 2.036 -- 25 C 1.806 27 6 C 3.985 -- 36 C 1.440 28 C 1.351 25 C 1.008 28 6 C 3.889 -- 29 C 1.423 27 C 1.351 66 H 0.963 29 6 C 3.985 -- 30 C 1.433 28 C 1.423 67 H 0.963 30 6 C 3.802 -- 29 C 1.433 32 C 1.263 31 F 0.951 31 9 F 1.082 -- 30 C 0.951 32 6 C 3.965 -- 36 C 1.313 30 C 1.263 33 C 1.164 33 6 C 3.692 -- 34 O 1.341 32 C 1.164 35 C 0.975 34 8 O 2.256 -- 33 C 1.341 2 Mo 0.649 35 6 C 3.975 -- 1 N 1.005 33 C 0.975 68 H 0.924 69 H 0.924 36 6 C 3.914 -- 27 C 1.440 32 C 1.313 70 H 0.959 37 6 C 3.991 -- 38 C 1.017 73 H 0.982 72 H 0.955 71 H 0.953 38 6 C 3.911 -- 39 O 1.803 37 C 1.017 40 C 1.016 39 8 O 2.034 -- 38 C 1.803 40 6 C 3.981 -- 49 C 1.420 41 C 1.356 38 C 1.016 41 6 C 3.905 -- 42 C 1.430 40 C 1.356 74 H 0.962 42 6 C 3.985 -- 41 C 1.430 43 C 1.425 75 H 0.962 43 6 C 3.818 -- 42 C 1.425 45 C 1.294 44 F 0.939 44 9 F 1.066 -- 43 C 0.939 45 6 C 3.961 -- 49 C 1.351 43 C 1.294 46 C 1.089 46 6 C 3.796 -- 47 O 1.614 45 C 1.089 48 C 0.957 47 8 O 1.915 -- 46 C 1.614 48 6 C 3.961 -- 11 N 1.046 46 C 0.957 76 H 0.930 77 H 0.722 2 Mo 0.148 49 6 C 3.944 -- 40 C 1.420 45 C 1.351 78 H 0.960 50 6 C 3.991 -- 51 C 1.019 80 H 0.981 79 H 0.958 81 H 0.947 51 6 C 3.912 -- 52 O 1.792 53 C 1.020 50 C 1.019 52 8 O 2.032 -- 51 C 1.792 53 6 C 3.982 -- 62 C 1.419 54 C 1.354 51 C 1.020 54 6 C 3.929 -- 55 C 1.444 53 C 1.354 82 H 0.962 55 6 C 3.985 -- 54 C 1.444 56 C 1.410 83 H 0.963 56 6 C 3.838 -- 55 C 1.410 58 C 1.310 57 F 0.953 57 9 F 1.081 -- 56 C 0.953 58 6 C 3.971 -- 62 C 1.359 56 C 1.310 59 C 1.070 59 6 C 3.839 -- 60 O 1.680 58 C 1.070 61 C 0.954 60 8 O 2.047 -- 59 C 1.680 61 6 C 3.979 -- 3 N 1.013 59 C 0.954 84 H 0.944 85 H 0.912 62 6 C 3.958 -- 53 C 1.419 58 C 1.359 86 H 0.959 63 1 H 0.994 -- 24 C 0.981 64 1 H 0.990 -- 24 C 0.948 65 1 H 0.993 -- 24 C 0.948 66 1 H 0.993 -- 28 C 0.963 67 1 H 0.993 -- 29 C 0.963 68 1 H 0.984 -- 35 C 0.924 69 1 H 0.980 -- 35 C 0.924 70 1 H 0.993 -- 36 C 0.959 71 1 H 0.992 -- 37 C 0.953 72 1 H 0.992 -- 37 C 0.955 73 1 H 0.994 -- 37 C 0.982 74 1 H 0.993 -- 41 C 0.962 75 1 H 0.992 -- 42 C 0.962 76 1 H 0.987 -- 48 C 0.930 77 1 H 0.978 -- 48 C 0.722 2 Mo 0.211 78 1 H 0.993 -- 49 C 0.960 79 1 H 0.993 -- 50 C 0.958 80 1 H 0.994 -- 50 C 0.981 81 1 H 0.992 -- 50 C 0.947 82 1 H 0.993 -- 54 C 0.962 83 1 H 0.993 -- 55 C 0.963 84 1 H 0.989 -- 61 C 0.944 85 1 H 0.989 -- 61 C 0.912 86 1 H 0.993 -- 62 C 0.959 87 7 N 3.295 -- 90 H 0.943 89 H 0.942 88 H 0.878 2 Mo 0.385 88 1 H 0.945 -- 87 N 0.878 89 1 H 0.964 -- 87 N 0.942 90 1 H 0.958 -- 87 N 0.943 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.569 3.570 13.229 full: -7.506 3.838 12.675 38.692 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -11.292 -16.643 -109.521 -82.689 102.456 120.814 q+dip: 13.917 -24.755 -114.537 -91.796 102.983 100.620 full: 8.656 -23.332 -116.306 -93.035 102.989 107.649 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 790.6811252 center of mass at/Å : -4.2532802 1.7522730 4.6390834 moments of inertia/u·Å² : 0.6302427E+04 0.1452530E+05 0.1653206E+05 rotational constants/cm⁻¹ : 0.2674784E-02 0.1160571E-02 0.1019693E-02 * 83 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.8804445 2 42 Mo 3 7 N 1.9165787 3 7 N 4 6 C 1.4491368 4 6 C 5 6 C 1.5258646 2 42 Mo 6 7 N 2.2043264 (max) 5 6 C 6 7 N 1.4784978 6 7 N 7 6 C 1.4734393 1 7 N 8 6 C 1.4410811 7 6 C 8 6 C 1.5341935 6 7 N 9 6 C 1.4860471 9 6 C 10 6 C 1.5378364 2 42 Mo 11 7 N 1.8855370 10 6 C 11 7 N 1.4363917 8 6 C 12 1 H 1.0989781 8 6 C 13 1 H 1.1006454 7 6 C 14 1 H 1.0939606 7 6 C 15 1 H 1.0957056 10 6 C 16 1 H 1.0956306 10 6 C 17 1 H 1.0981136 9 6 C 18 1 H 1.0920347 9 6 C 19 1 H 1.0935765 4 6 C 20 1 H 1.0963329 4 6 C 21 1 H 1.1017709 5 6 C 22 1 H 1.0917296 5 6 C 23 1 H 1.0945114 25 6 C 26 8 O 1.2149062 27 6 C 28 6 C 1.3979379 28 6 C 29 6 C 1.3858259 29 6 C 30 6 C 1.3765235 30 6 C 32 6 C 1.4122258 32 6 C 33 6 C 1.4328689 2 42 Mo 34 8 O 1.9749574 33 6 C 34 8 O 1.2774390 1 7 N 35 6 C 1.4409655 33 6 C 35 6 C 1.5082264 27 6 C 36 6 C 1.3849830 32 6 C 36 6 C 1.4056646 38 6 C 39 8 O 1.2152999 40 6 C 41 6 C 1.3992896 41 6 C 42 6 C 1.3854085 42 6 C 43 6 C 1.3780440 43 6 C 45 6 C 1.4038859 46 6 C 47 8 O 1.2385667 11 7 N 48 6 C 1.4127493 46 6 C 48 6 C 1.5194788 40 6 C 49 6 C 1.3878348 45 6 C 49 6 C 1.3993983 51 6 C 52 8 O 1.2161633 53 6 C 54 6 C 1.3987942 54 6 C 55 6 C 1.3826472 55 6 C 56 6 C 1.3817960 56 6 C 58 6 C 1.4015862 59 6 C 60 8 O 1.2283799 3 7 N 61 6 C 1.4398778 53 6 C 62 6 C 1.3873005 58 6 C 62 6 C 1.3997648 24 6 C 63 1 H 1.0869785 24 6 C 64 1 H 1.0882176 24 6 C 65 1 H 1.0875464 28 6 C 66 1 H 1.0762993 29 6 C 67 1 H 1.0789489 35 6 C 68 1 H 1.1029946 35 6 C 69 1 H 1.0988396 36 6 C 70 1 H 1.0781781 37 6 C 71 1 H 1.0877250 37 6 C 72 1 H 1.0875744 37 6 C 73 1 H 1.0871886 41 6 C 74 1 H 1.0763282 42 6 C 75 1 H 1.0787277 48 6 C 76 1 H 1.1017603 48 6 C 77 1 H 1.1643479 49 6 C 78 1 H 1.0802995 50 6 C 79 1 H 1.0870646 50 6 C 80 1 H 1.0872738 50 6 C 81 1 H 1.0882717 54 6 C 82 1 H 1.0767598 55 6 C 83 1 H 1.0789332 61 6 C 84 1 H 1.0960799 61 6 C 85 1 H 1.0989257 62 6 C 86 1 H 1.0805153 87 7 N 88 1 H 1.0324940 87 7 N 89 1 H 1.0204736 87 7 N 90 1 H 1.0184908 (min) * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0919102 1.1643479 1.0762993 6 C 6 C 24 1.4219741 1.5378364 1.3765235 1 H 7 N 3 1.0238195 1.0324940 1.0184908 6 C 7 N 9 1.4509096 1.4860471 1.4127493 6 C 8 O 6 1.2317925 1.2774390 1.2149062 7 N 42 Mo 4 1.9717217 2.2043264 1.8804445 8 O 42 Mo 1 1.9749574 1.9749574 1.9749574 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -16.40 9.90 17.86 22.21 27.29 28.42 eigval : 32.62 39.00 41.98 46.15 52.61 64.28 eigval : 73.46 76.96 77.94 90.91 93.05 99.28 eigval : 105.35 105.90 110.88 116.17 120.58 129.62 eigval : 133.58 148.95 158.74 164.09 172.10 174.35 eigval : 189.69 194.48 200.40 203.60 204.96 206.88 eigval : 217.65 224.67 232.32 241.87 248.91 251.28 eigval : 256.18 271.18 279.90 281.30 284.32 296.66 eigval : 297.89 312.68 322.84 324.99 325.52 328.47 eigval : 330.63 334.84 340.50 351.46 359.96 371.26 eigval : 385.92 395.61 399.79 404.92 413.48 429.19 eigval : 438.93 448.13 454.63 456.29 464.18 472.78 eigval : 473.67 488.39 502.22 512.35 518.27 526.66 eigval : 530.11 533.79 545.91 556.41 557.34 564.11 eigval : 566.98 569.06 579.69 601.13 605.52 610.22 eigval : 615.65 621.57 627.94 640.42 646.95 647.17 eigval : 668.42 673.53 674.06 700.74 701.32 709.96 eigval : 779.47 783.58 787.49 798.98 813.90 817.23 eigval : 818.61 845.75 863.76 864.42 865.76 869.28 eigval : 881.59 895.02 897.90 900.56 901.86 903.64 eigval : 905.89 915.55 924.22 952.56 972.42 977.91 eigval : 980.87 982.47 984.26 987.15 989.24 998.16 eigval : 1002.77 1009.40 1012.84 1035.87 1042.53 1043.29 eigval : 1061.43 1071.04 1086.92 1093.58 1096.98 1098.85 eigval : 1102.79 1110.18 1117.15 1118.84 1123.37 1127.69 eigval : 1140.51 1145.78 1157.60 1165.50 1179.30 1184.63 eigval : 1185.60 1187.20 1188.67 1194.07 1199.99 1203.63 eigval : 1206.80 1209.55 1214.28 1224.94 1225.87 1226.24 eigval : 1230.31 1234.05 1245.58 1248.37 1259.89 1262.30 eigval : 1267.25 1281.71 1284.37 1298.62 1300.07 1314.33 eigval : 1317.66 1328.21 1331.78 1332.99 1334.13 1334.28 eigval : 1336.98 1338.71 1351.83 1354.46 1357.80 1361.83 eigval : 1378.19 1382.87 1399.48 1411.66 1434.80 1435.14 eigval : 1437.30 1440.20 1443.24 1444.08 1445.37 1449.39 eigval : 1450.28 1450.50 1450.81 1452.01 1456.84 1467.30 eigval : 1474.23 1477.02 1515.14 1521.83 1525.54 1526.05 eigval : 1528.20 1536.06 1547.30 1558.63 1568.57 1600.83 eigval : 1689.00 1691.14 1699.32 2179.89 2827.14 2837.83 eigval : 2842.28 2856.97 2881.02 2886.95 2893.49 2894.33 eigval : 2917.42 2923.25 2933.23 2937.25 2947.12 2957.12 eigval : 2960.96 2981.31 2988.77 3021.82 3028.31 3028.37 eigval : 3031.89 3032.46 3038.17 3053.99 3054.95 3056.18 eigval : 3094.66 3095.63 3103.56 3106.40 3107.16 3112.36 eigval : 3126.49 3128.61 3130.54 3137.90 3360.16 3386.62 reduced masses (amu) 1: 23.34 2: 20.09 3: 12.60 4: 22.89 5: 16.83 6: 15.54 7: 14.32 8: 14.78 9: 13.08 10: 14.15 11: 13.09 12: 13.05 13: 12.18 14: 14.04 15: 13.03 16: 14.25 17: 15.31 18: 13.52 19: 11.70 20: 13.66 21: 14.01 22: 13.68 23: 14.87 24: 14.80 25: 22.80 26: 14.23 27: 13.88 28: 14.69 29: 15.38 30: 16.59 31: 15.38 32: 17.54 33: 12.76 34: 13.73 35: 12.93 36: 16.35 37: 18.52 38: 2.75 39: 10.05 40: 7.43 41: 9.55 42: 13.54 43: 8.67 44: 14.60 45: 13.74 46: 7.60 47: 12.31 48: 12.90 49: 15.47 50: 21.30 51: 13.66 52: 15.78 53: 12.97 54: 17.13 55: 26.66 56: 15.66 57: 12.61 58: 13.92 59: 14.81 60: 15.78 61: 14.05 62: 17.67 63: 17.18 64: 20.30 65: 12.78 66: 12.76 67: 9.94 68: 12.16 69: 12.74 70: 11.39 71: 16.34 72: 14.51 73: 14.60 74: 12.30 75: 11.54 76: 11.89 77: 10.58 78: 11.05 79: 11.27 80: 11.64 81: 5.05 82: 12.05 83: 12.80 84: 11.69 85: 10.85 86: 13.41 87: 12.50 88: 16.25 89: 12.26 90: 12.82 91: 12.22 92: 10.14 93: 11.75 94: 10.01 95: 11.47 96: 10.08 97: 9.65 98: 11.18 99: 10.86 100: 11.38 101: 11.46 102: 11.68 103: 10.90 104: 11.02 105: 10.94 106: 12.42 107: 12.22 108: 12.12 109: 11.15 110: 11.45 111: 12.55 112: 7.43 113: 4.33 114: 4.20 115: 4.07 116: 6.69 117: 7.37 118: 6.71 119: 5.39 120: 11.23 121: 10.67 122: 4.10 123: 3.74 124: 5.44 125: 3.73 126: 4.20 127: 5.37 128: 6.85 129: 6.40 130: 7.91 131: 8.87 132: 7.40 133: 8.41 134: 6.40 135: 6.13 136: 7.29 137: 8.37 138: 7.59 139: 8.01 140: 8.98 141: 8.74 142: 7.53 143: 6.94 144: 7.63 145: 7.94 146: 9.19 147: 8.58 148: 6.64 149: 6.41 150: 5.79 151: 6.44 152: 7.21 153: 6.98 154: 7.25 155: 9.29 156: 4.31 157: 9.03 158: 7.93 159: 6.25 160: 9.12 161: 5.04 162: 6.62 163: 6.31 164: 7.03 165: 7.03 166: 7.02 167: 5.59 168: 5.26 169: 6.62 170: 5.40 171: 7.04 172: 4.12 173: 4.18 174: 4.18 175: 4.72 176: 5.26 177: 9.19 178: 9.11 179: 9.77 180: 8.26 181: 7.00 182: 3.17 183: 4.62 184: 8.37 185: 5.62 186: 4.64 187: 4.72 188: 4.35 189: 8.22 190: 10.16 191: 5.57 192: 11.34 193: 7.61 194: 5.10 195: 5.41 196: 5.18 197: 3.37 198: 6.24 199: 10.59 200: 10.52 201: 10.70 202: 2.41 203: 2.13 204: 2.79 205: 4.12 206: 5.75 207: 3.72 208: 3.23 209: 5.30 210: 4.04 211: 1.87 212: 3.58 213: 2.04 214: 1.96 215: 8.48 216: 1.89 217: 1.94 218: 2.06 219: 6.08 220: 8.05 221: 9.31 222: 6.73 223: 7.85 224: 11.62 225: 11.74 226: 11.71 227: 12.18 228: 12.93 229: 13.29 230: 13.30 231: 13.32 232: 1.61 233: 1.82 234: 1.73 235: 1.78 236: 1.94 237: 1.82 238: 1.61 239: 1.59 240: 1.75 241: 1.62 242: 1.65 243: 1.62 244: 1.75 245: 1.75 246: 1.77 247: 1.73 248: 1.76 249: 1.75 250: 1.80 251: 1.89 252: 1.95 253: 1.46 254: 1.47 255: 1.60 256: 1.77 257: 1.75 258: 1.80 259: 1.82 260: 1.82 261: 1.82 262: 1.82 263: 1.83 264: 1.82 265: 1.86 266: 1.86 267: 1.86 268: 1.82 269: 1.72 270: 1.81 IR intensities (km·mol⁻¹) 1: 9.59 2: 9.80 3: 8.24 4: 7.12 5: 1.98 6: 0.50 7:387.12 8: 0.90 9: 12.11 10: 43.78 11: 0.88 12: 60.86 13: 9.17 14: 1.45 15: 11.63 16: 27.38 17: 5.10 18: 2.73 19:190.66 20: 9.11 21: 11.63 22: 8.93 23: 39.71 24: 13.00 25: 5.67 26: 6.25 27: 4.23 28: 32.11 29: 15.90 30: 14.52 31: 1.76 32: 43.74 33: 2.69 34: 0.81 35: 79.99 36: 17.46 37: 62.07 38: 54.76 39: 2.61 40: 59.59 41: 5.40 42: 4.01 43: 2.26 44: 4.76 45: 9.39 46: 5.00 47: 13.76 48: 21.13 49: 1.65 50: 16.74 51: 25.18 52: 12.07 53: 0.53 54: 14.21 55: 4.43 56: 21.91 57: 35.51 58: 23.34 59: 28.78 60: 58.74 61: 9.30 62: 1.52 63: 32.26 64: 26.16 65: 3.36 66:135.52 67: 21.52 68: 2.80 69: 33.73 70: 1.58 71:113.59 72: 28.28 73: 6.52 74: 15.49 75:143.80 76: 2.40 77: 9.37 78: 16.81 79: 24.42 80: 40.52 81: 23.98 82:213.52 83: 40.53 84: 8.59 85: 50.16 86:110.62 87:165.16 88: 85.72 89:154.41 90: 9.70 91:161.10 92:102.89 93: 6.47 94: 5.66 95: 57.90 96: 5.74 97: 3.70 98:115.58 99: 3.70 100: 81.69 101: 28.94 102:103.35 103: 5.53 104: 7.77 105: 27.33 106: 16.64 107: 36.20 108: 2.83 109:215.81 110:208.61 111: 36.99 112: 90.33 113: 32.01 114:175.50 115: 68.71 116: 22.04 117: 96.47 118:173.37 119: 21.35 120: 29.49 121: 26.04 122: 40.27 123: 57.62 124: 71.22 125: 15.03 126: 0.51 127: 15.10 128:102.52 129: 46.80 130:105.81 131:223.52 132: 17.41 133: 8.62 134: 48.67 135:497.15 136:236.52 137: 45.60 138: 13.27 139: 7.17 140: 17.55 141: 47.45 142: 38.65 143: 48.66 144: 5.70 145:480.23 146: 28.48 147: 85.19 148:266.36 149: 21.80 150: 34.48 151: 14.57 152: 66.65 153: 59.51 154:184.19 155: 54.18 156: 79.68 157: 15.46 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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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 16.404960793948781 ................................................... : SETUP : :.................................................: : # frequencies 264 : : # 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 16.40 -2.09531 ( 1.15%) -1.38667 ( 98.85%) -1.39479 2 9.90 -2.39467 ( 0.15%) -1.53638 ( 99.85%) -1.53770 3 17.86 -2.04505 ( 1.60%) -1.36153 ( 98.40%) -1.37247 4 22.21 -1.91582 ( 3.75%) -1.29687 ( 96.25%) -1.32008 5 27.29 -1.79412 ( 8.15%) -1.23595 ( 91.85%) -1.28142 6 28.42 -1.77009 ( 9.45%) -1.22392 ( 90.55%) -1.27552 7 32.62 -1.68861 ( 15.33%) -1.18311 ( 84.67%) -1.26060 8 39.00 -1.58302 ( 27.01%) -1.13018 ( 72.99%) -1.25247 9 41.98 -1.53941 ( 33.20%) -1.10831 ( 66.80%) -1.25145 10 46.15 -1.48351 ( 42.06%) -1.08025 ( 57.94%) -1.24988 11 52.61 -1.40628 ( 55.08%) -1.04146 ( 44.92%) -1.24238 12 64.28 -1.28840 ( 73.20%) -0.98213 ( 26.80%) -1.20632 13 73.46 -1.21001 ( 82.33%) -0.94257 ( 17.67%) -1.16276 14 76.96 -1.18273 ( 84.88%) -0.92878 ( 15.12%) -1.14433 15 77.94 -1.17534 ( 85.52%) -0.92504 ( 14.48%) -1.13908 16 90.91 -1.08539 ( 91.62%) -0.87944 ( 8.38%) -1.06812 17 93.05 -1.07180 ( 92.31%) -0.87253 ( 7.69%) -1.05646 18 99.28 -1.03410 ( 93.96%) -0.85334 ( 6.04%) -1.02317 19 105.35 -0.99965 ( 95.17%) -0.83577 ( 4.83%) -0.99174 20 105.90 -0.99663 ( 95.27%) -0.83423 ( 4.73%) -0.98894 21 110.88 -0.96999 ( 96.03%) -0.82060 ( 3.97%) -0.96406 22 116.17 -0.94309 ( 96.68%) -0.80681 ( 3.32%) -0.93857 23 120.58 -0.92160 ( 97.13%) -0.79577 ( 2.87%) -0.91799 24 129.62 -0.88003 ( 97.83%) -0.77435 ( 2.17%) -0.87774 25 133.58 -0.86281 ( 98.07%) -0.76544 ( 1.93%) -0.86093 26 148.95 -0.80069 ( 98.75%) -0.73316 ( 1.25%) -0.79985 27 158.74 -0.76468 ( 99.03%) -0.71432 ( 0.97%) -0.76419 28 164.09 -0.74599 ( 99.15%) -0.70449 ( 0.85%) -0.74564 29 172.10 -0.71926 ( 99.29%) -0.69038 ( 0.71%) -0.71906 30 174.35 -0.71199 ( 99.33%) -0.68652 ( 0.67%) -0.71182 31 189.69 -0.66514 ( 99.52%) -0.66155 ( 0.48%) -0.66512 32 194.48 -0.65137 ( 99.56%) -0.65416 ( 0.44%) -0.65138 33 200.40 -0.63489 ( 99.61%) -0.64528 ( 0.39%) -0.63493 34 203.60 -0.62622 ( 99.64%) -0.64059 ( 0.36%) -0.62627 35 204.96 -0.62257 ( 99.65%) -0.63861 ( 0.35%) -0.62263 36 206.88 -0.61748 ( 99.66%) -0.63585 ( 0.34%) -0.61754 37 217.65 -0.58990 ( 99.72%) -0.62081 ( 0.28%) -0.58999 38 224.67 -0.57278 ( 99.76%) -0.61141 ( 0.24%) -0.57287 39 232.32 -0.55485 ( 99.79%) -0.60150 ( 0.21%) -0.55495 40 241.87 -0.53341 ( 99.82%) -0.58956 ( 0.18%) -0.53352 41 248.91 -0.51827 ( 99.84%) -0.58106 ( 0.16%) -0.51837 42 251.28 -0.51330 ( 99.84%) -0.57826 ( 0.16%) -0.51340 43 256.18 -0.50318 ( 99.86%) -0.57254 ( 0.14%) -0.50328 44 271.18 -0.47366 ( 99.88%) -0.55568 ( 0.12%) -0.47376 45 279.90 -0.45745 ( 99.90%) -0.54630 ( 0.10%) -0.45754 46 281.30 -0.45490 ( 99.90%) -0.54482 ( 0.10%) -0.45499 47 284.32 -0.44948 ( 99.90%) -0.54166 ( 0.10%) -0.44956 48 296.66 -0.42805 ( 99.92%) -0.52908 ( 0.08%) -0.42814 49 297.89 -0.42598 ( 99.92%) -0.52785 ( 0.08%) -0.42606 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.217E+24 30176.074 178.880 189.357 ROT 0.940E+08 888.752 2.981 39.464 INT 0.204E+32 31064.827 181.861 228.821 TR 0.215E+29 1481.254 4.968 45.861 TOT 32546.0805 186.8292 274.6815 1149.2674 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.518655E-01 0.732821E+00 0.130510E+00 0.602311E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -151.472543513044 Eh :: ::.................................................:: :: total energy -152.074854221267 Eh :: :: zero point energy 0.680955272160 Eh :: :: G(RRHO) w/o ZPVE -0.078644563937 Eh :: :: G(RRHO) contrib. 0.602310708223 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -152.074854221267 Eh | | TOTAL ENTHALPY -151.342033468404 Eh | | TOTAL FREE ENERGY -151.472543513044 Eh | | GRADIENT NORM 0.000229114548 Eh/α | | HOMO-LUMO GAP 0.188661769879 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -12- hessian_numhess: Hessian element 171 139 is not symmetric: 9.191288E-04 -1.056106E-02 -11- hessian_numhess: Hessian element 171 136 is not symmetric: -9.888643E-04 1.175886E-02 -10- hessian_numhess: Hessian element 169 139 is not symmetric: -9.642819E-04 1.148504E-02 -9- hessian_numhess: Hessian element 169 136 is not symmetric: 1.029550E-03 -1.280248E-02 -8- hessian_numhess: Hessian element 139 171 is not symmetric: -1.056106E-02 9.191288E-04 -7- hessian_numhess: Hessian element 139 169 is not symmetric: 1.148504E-02 -9.642819E-04 -6- hessian_numhess: Hessian element 139 130 is not symmetric: -1.165798E-02 1.788550E-03 -5- hessian_numhess: Hessian element 136 171 is not symmetric: 1.175886E-02 -9.888643E-04 -4- hessian_numhess: Hessian element 136 169 is not symmetric: -1.280248E-02 1.029550E-03 -3- hessian_numhess: Hessian element 136 130 is not symmetric: 1.499333E-02 1.454591E-04 -2- hessian_numhess: Hessian element 130 139 is not symmetric: 1.788550E-03 -1.165798E-02 -1- hessian_numhess: Hessian element 130 136 is not symmetric: 1.454591E-04 1.499333E-02 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:40.211 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 39.805 sec * cpu-time: 0 d, 0 h, 7 min, 48.327 sec * ratio c/w: 11.765 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.314 sec * cpu-time: 0 d, 0 h, 0 min, 3.760 sec * ratio c/w: 11.965 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 19.354 sec * cpu-time: 0 d, 0 h, 3 min, 52.124 sec * ratio c/w: 11.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 19.852 sec * cpu-time: 0 d, 0 h, 3 min, 49.753 sec * ratio c/w: 11.574 speedup