----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:47:29.259 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 1111111111111111111111111122222 # atoms in fragment 1/2: 97 6 fragment masses (1/2) : 796.79 32.05 CMA distance (Bohr) : 1.209 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 274 : : # atomic orbitals 273 : : # shells 159 : : # electrons 287 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -159.1462222 -0.159146E+03 0.473E-05 0.05 0.0 T 2 -159.1462222 0.102846E-07 0.724E-04 0.05 13.6 T 3 -159.1462222 -0.982720E-08 0.586E-05 0.05 168.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7836157 -21.3233 ... ... ... ... 138 2.0000 -0.4205458 -11.4436 139 2.0000 -0.4143589 -11.2753 140 2.0000 -0.4133547 -11.2480 141 2.0000 -0.4120728 -11.2131 142 2.0000 -0.4102790 -11.1643 143 2.0000 -0.3976118 -10.8196 144 0.6343 -0.3375245 -9.1845 (HOMO) 145 0.1746 -0.3355254 -9.1301 (LUMO) 146 0.1098 -0.3350128 -9.1162 147 0.0813 -0.3346978 -9.1076 148 -0.3051717 -8.3041 149 -0.2968787 -8.0785 ... ... ... 273 1.4692187 39.9795 ------------------------------------------------------------- HL-Gap 0.0019991 Eh 0.0544 eV Fermi-level -0.3522847 Eh -9.5862 eV SCC (total) 0 d, 0 h, 0 min, 0.102 sec SCC setup ... 0 min, 0.003 sec ( 2.892%) Dispersion ... 0 min, 0.002 sec ( 1.948%) classical contributions ... 0 min, 0.000 sec ( 0.316%) integral evaluation ... 0 min, 0.015 sec ( 14.582%) iterations ... 0 min, 0.032 sec ( 31.718%) molecular gradient ... 0 min, 0.048 sec ( 47.327%) printout ... 0 min, 0.001 sec ( 1.194%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -157.161590634845 Eh :: :: total w/o Gsasa/hb -157.116118834039 Eh :: :: gradient norm 0.091132161444 Eh/a0 :: :: HOMO-LUMO gap 0.054398213061 eV :: ::.................................................:: :: SCC energy -159.146222175014 Eh :: :: -> isotropic ES 0.226850121870 Eh :: :: -> anisotropic ES 0.001158048167 Eh :: :: -> anisotropic XC 0.107134590244 Eh :: :: -> dispersion -0.149431851062 Eh :: :: -> Gsolv -0.099521569432 Eh :: :: -> Gelec -0.054049768626 Eh :: :: -> Gsasa -0.049995680678 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.976535353621 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999703426 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 309 : : ANC micro-cycles 20 : : degrees of freedom 303 : :.................................................: : 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 9.8733929060823549E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010025 0.010045 0.010118 0.010216 0.010355 0.010435 0.010566 0.010704 0.010751 0.010901 0.011094 Highest eigenvalues 2.098951 2.099007 2.103198 2.141980 2.142101 2.142503 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -159.1462222 -0.159146E+03 0.483E-05 0.05 0.0 T 2 -159.1462222 0.153630E-07 0.851E-04 0.05 11.6 T 3 -159.1462222 -0.146669E-07 0.838E-05 0.05 117.6 T SCC iter. ... 0 min, 0.030 sec gradient ... 0 min, 0.047 sec * total energy : -157.1615906 Eh change 0.2617924E-09 Eh gradient norm : 0.0911327 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3633920 α lambda -0.1942171E-01 maximum displ.: 0.1040371 α in ANC's #47, #72, #45, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -159.2056463 -0.159206E+03 0.116E+00 0.01 0.0 T 2 -159.0162494 0.189397E+00 0.461E+00 1.15 1.0 T 3 -159.1652106 -0.148961E+00 0.188E+00 0.47 1.0 T 4 -159.2330883 -0.678778E-01 0.211E-01 0.03 1.0 T 5 -159.2336175 -0.529207E-03 0.293E-01 0.03 1.0 T 6 -159.2279365 0.568102E-02 0.605E-01 0.02 1.0 T 7 -159.2356040 -0.766754E-02 0.152E-01 0.04 1.0 T 8 -159.2335342 0.206982E-02 0.465E-01 0.07 1.0 T 9 -159.2381675 -0.463327E-02 0.327E-02 0.04 1.0 T 10 -159.2382277 -0.601559E-04 0.232E-02 0.04 1.0 T 11 -159.2382176 0.100386E-04 0.347E-02 0.05 1.0 T 12 -159.2381608 0.568182E-04 0.607E-02 0.05 1.0 T 13 -159.2381971 -0.363462E-04 0.460E-02 0.04 1.0 T 14 -159.2382413 -0.441881E-04 0.401E-03 0.04 2.5 T 15 -159.2382414 -0.228687E-07 0.376E-03 0.04 2.6 T 16 -159.2382410 0.367578E-06 0.554E-03 0.04 1.8 T 17 -159.2382417 -0.659617E-06 0.303E-04 0.04 32.5 T 18 -159.2382416 0.745256E-07 0.186E-03 0.04 5.3 T 19 -159.2382416 -0.656754E-07 0.759E-04 0.04 13.0 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.048 sec * total energy : -157.1754267 Eh change -0.1383602E-01 Eh gradient norm : 0.0413105 Eh/α predicted -0.1099538E-01 ( -20.53%) displ. norm : 0.4173752 α lambda -0.8656490E-02 maximum displ.: 0.1440339 α in ANC's #47, #72, #22, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -159.2686020 -0.159269E+03 0.950E-01 0.01 0.0 T 2 -159.0955246 0.173077E+00 0.405E+00 0.93 1.0 T 3 -159.2127913 -0.117267E+00 0.182E+00 0.29 1.0 T 4 -159.2663644 -0.535731E-01 0.886E-01 0.04 1.0 T 5 -159.2746247 -0.826032E-02 0.784E-01 0.01 1.0 T 6 -159.2790413 -0.441659E-02 0.580E-01 0.03 1.0 T 7 -159.2874505 -0.840913E-02 0.352E-01 0.05 1.0 T 8 -159.2806208 0.682971E-02 0.697E-01 0.07 1.0 T 9 -159.2882399 -0.761916E-02 0.420E-01 0.03 1.0 T 10 -159.2921075 -0.386754E-02 0.329E-02 0.03 1.0 T 11 -159.2919816 0.125847E-03 0.813E-02 0.04 1.0 T 12 -159.2921328 -0.151157E-03 0.822E-03 0.04 1.2 T 13 -159.2921244 0.833967E-05 0.214E-02 0.04 1.0 T 14 -159.2921293 -0.492630E-05 0.155E-02 0.04 1.0 T 15 -159.2921347 -0.534593E-05 0.348E-03 0.04 2.8 T 16 -159.2921346 0.119983E-06 0.390E-03 0.04 2.5 T 17 -159.2921349 -0.370602E-06 0.629E-04 0.04 15.7 T 18 -159.2921350 -0.928972E-08 0.850E-05 0.04 115.9 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.049 sec * total energy : -157.1809352 Eh change -0.5508540E-02 Eh gradient norm : 0.0200496 Eh/α predicted -0.5082235E-02 ( -7.74%) displ. norm : 0.3594468 α lambda -0.2574164E-02 maximum displ.: 0.1110064 α in ANC's #22, #47, #36, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -159.2839110 -0.159284E+03 0.686E-01 0.01 0.0 T 2 -159.1328056 0.151105E+00 0.343E+00 0.68 1.0 T 3 -159.2239130 -0.911074E-01 0.167E+00 0.16 1.0 T 4 -159.2836217 -0.597086E-01 0.555E-01 0.04 1.0 T 5 -159.2916100 -0.798837E-02 0.412E-01 0.02 1.0 T 6 -159.2906906 0.919384E-03 0.420E-01 0.02 1.0 T 7 -159.2941512 -0.346055E-02 0.180E-01 0.05 1.0 T 8 -159.2956656 -0.151440E-02 0.228E-01 0.04 1.0 T 9 -159.2964392 -0.773629E-03 0.154E-01 0.03 1.0 T 10 -159.2970115 -0.572324E-03 0.294E-02 0.03 1.0 T 11 -159.2970114 0.125295E-06 0.341E-02 0.03 1.0 T 12 -159.2970402 -0.287975E-04 0.325E-03 0.03 3.0 T 13 -159.2970410 -0.746541E-06 0.127E-03 0.03 7.7 T 14 -159.2970402 0.775628E-06 0.579E-03 0.03 1.7 T 15 -159.2970410 -0.838465E-06 0.845E-04 0.03 11.7 T 16 -159.2970410 0.614291E-07 0.169E-03 0.03 5.8 T 17 -159.2970410 -0.775002E-07 0.733E-05 0.03 134.5 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.048 sec * total energy : -157.1828206 Eh change -0.1885359E-02 Eh gradient norm : 0.0171032 Eh/α predicted -0.1453546E-02 ( -22.90%) displ. norm : 0.4395611 α lambda -0.1939964E-02 maximum displ.: 0.1428842 α in ANC's #3, #6, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -159.2845069 -0.159285E+03 0.501E-01 0.02 0.0 T 2 -159.1450936 0.139413E+00 0.297E+00 0.49 1.0 T 3 -159.2483349 -0.103241E+00 0.122E+00 0.08 1.0 T 4 -159.2865538 -0.382189E-01 0.428E-01 0.02 1.0 T 5 -159.2864798 0.739665E-04 0.419E-01 0.02 1.0 T 6 -159.2896289 -0.314913E-02 0.215E-01 0.02 1.0 T 7 -159.2919624 -0.233348E-02 0.338E-02 0.03 1.0 T 8 -159.2913659 0.596464E-03 0.687E-02 0.04 1.0 T 9 -159.2919733 -0.607385E-03 0.308E-02 0.03 1.0 T 10 -159.2920160 -0.426965E-04 0.272E-02 0.03 1.0 T 11 -159.2920263 -0.103040E-04 0.171E-02 0.03 1.0 T 12 -159.2920328 -0.642600E-05 0.578E-03 0.03 1.7 T 13 -159.2920326 0.173587E-06 0.706E-03 0.03 1.4 T 14 -159.2920339 -0.135275E-05 0.582E-04 0.03 16.9 T 15 -159.2920339 -0.112001E-07 0.405E-04 0.03 24.3 T 16 -159.2920339 0.150581E-07 0.928E-04 0.03 10.6 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.047 sec * total energy : -157.1841858 Eh change -0.1365257E-02 Eh gradient norm : 0.0117062 Eh/α predicted -0.1157406E-02 ( -15.22%) displ. norm : 0.4308543 α lambda -0.1177572E-02 maximum displ.: 0.1724983 α in ANC's #3, #6, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -159.2828769 -0.159283E+03 0.317E-01 0.02 0.0 T 2 -159.1622016 0.120675E+00 0.246E+00 0.28 1.0 T 3 -159.2725076 -0.110306E+00 0.429E-01 0.03 1.0 T 4 -159.2839430 -0.114353E-01 0.211E-01 0.03 1.0 T 5 -159.2840226 -0.795809E-04 0.149E-01 0.05 1.0 T 6 -159.2848142 -0.791616E-03 0.148E-01 0.02 1.0 T 7 -159.2862526 -0.143842E-02 0.338E-02 0.03 1.0 T 8 -159.2862641 -0.114981E-04 0.355E-02 0.03 1.0 T 9 -159.2862931 -0.289870E-04 0.116E-02 0.03 1.0 T 10 -159.2862930 0.888180E-07 0.143E-02 0.03 1.0 T 11 -159.2862970 -0.404326E-05 0.709E-03 0.03 1.4 T 12 -159.2862986 -0.159809E-05 0.164E-03 0.03 6.0 T 13 -159.2862987 -0.363984E-07 0.512E-04 0.03 19.3 T 14 -159.2862987 -0.206475E-07 0.293E-04 0.03 33.6 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.047 sec * total energy : -157.1850565 Eh change -0.8707163E-03 Eh gradient norm : 0.0091072 Eh/α predicted -0.6980862E-03 ( -19.83%) displ. norm : 0.4842023 α lambda -0.1032310E-02 maximum displ.: 0.2131117 α in ANC's #3, #6, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -159.2827749 -0.159283E+03 0.205E-01 0.03 0.0 T 2 -159.1897202 0.930548E-01 0.200E+00 0.16 1.0 T 3 -159.2767588 -0.870387E-01 0.239E-01 0.02 1.0 T 4 -159.2832554 -0.649655E-02 0.118E-01 0.03 1.0 T 5 -159.2836380 -0.382595E-03 0.879E-02 0.03 1.0 T 6 -159.2840126 -0.374567E-03 0.603E-02 0.02 1.0 T 7 -159.2838285 0.184102E-03 0.681E-02 0.04 1.0 T 8 -159.2844284 -0.599970E-03 0.850E-03 0.03 1.2 T 9 -159.2844243 0.412120E-05 0.123E-02 0.03 1.0 T 10 -159.2844296 -0.534126E-05 0.384E-03 0.03 2.6 T 11 -159.2844300 -0.316133E-06 0.142E-03 0.03 6.9 T 12 -159.2844299 0.273601E-07 0.228E-03 0.03 4.3 T 13 -159.2844301 -0.201671E-06 0.547E-04 0.03 18.0 T 14 -159.2844301 0.264928E-07 0.101E-03 0.03 9.7 T 15 -159.2844301 -0.334713E-07 0.167E-04 0.03 59.1 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.048 sec * total energy : -157.1858605 Eh change -0.8040230E-03 Eh gradient norm : 0.0094920 Eh/α predicted -0.6371731E-03 ( -20.75%) displ. norm : 0.5434115 α lambda -0.9886363E-03 maximum displ.: 0.2491611 α in ANC's #3, #6, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -159.2846906 -0.159285E+03 0.120E-01 0.03 0.0 T 2 -159.2637778 0.209128E-01 0.757E-01 0.03 1.0 T 3 -159.2798020 -0.160242E-01 0.210E-01 0.02 1.0 T 4 -159.2844049 -0.460290E-02 0.880E-02 0.04 1.0 T 5 -159.2850219 -0.616981E-03 0.756E-02 0.03 1.0 T 6 -159.2852787 -0.256843E-03 0.542E-02 0.03 1.0 T 7 -159.2846460 0.632744E-03 0.731E-02 0.02 1.0 T 8 -159.2855093 -0.863312E-03 0.881E-03 0.03 1.1 T 9 -159.2855083 0.991055E-06 0.107E-02 0.03 1.0 T 10 -159.2855125 -0.415445E-05 0.121E-03 0.03 8.2 T 11 -159.2855124 0.624839E-07 0.198E-03 0.03 5.0 T 12 -159.2855125 -0.599705E-07 0.928E-04 0.03 10.6 T 13 -159.2855125 -0.607393E-07 0.427E-04 0.03 23.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.046 sec * total energy : -157.1866744 Eh change -0.8138773E-03 Eh gradient norm : 0.0100360 Eh/α predicted -0.6402971E-03 ( -21.33%) displ. norm : 0.5918178 α lambda -0.9678845E-03 maximum displ.: 0.2788918 α in ANC's #3, #10, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -159.2883801 -0.159288E+03 0.101E-01 0.03 0.0 T 2 -159.2741880 0.141921E-01 0.421E-01 0.03 1.0 T 3 -159.2872566 -0.130686E-01 0.113E-01 0.03 1.0 T 4 -159.2869111 0.345501E-03 0.111E-01 0.05 1.0 T 5 -159.2886036 -0.169243E-02 0.700E-02 0.03 1.0 T 6 -159.2885514 0.521394E-04 0.723E-02 0.03 1.0 T 7 -159.2887785 -0.227024E-03 0.418E-02 0.03 1.0 T 8 -159.2889992 -0.220715E-03 0.465E-03 0.03 2.1 T 9 -159.2889987 0.510603E-06 0.585E-03 0.03 1.7 T 10 -159.2889993 -0.675269E-06 0.259E-03 0.03 3.8 T 11 -159.2889995 -0.152827E-06 0.119E-03 0.03 8.3 T 12 -159.2889996 -0.148834E-06 0.637E-04 0.03 15.5 T 13 -159.2889996 -0.351736E-08 0.343E-04 0.03 28.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.047 sec * total energy : -157.1874721 Eh change -0.7977248E-03 Eh gradient norm : 0.0089150 Eh/α predicted -0.6534470E-03 ( -18.09%) displ. norm : 0.6190206 α lambda -0.8371795E-03 maximum displ.: 0.2985345 α in ANC's #3, #10, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -159.2908355 -0.159291E+03 0.991E-02 0.03 0.0 T 2 -159.2725778 0.182578E-01 0.452E-01 0.04 1.0 T 3 -159.2905079 -0.179301E-01 0.868E-02 0.03 1.0 T 4 -159.2887867 0.172123E-02 0.137E-01 0.05 1.0 T 5 -159.2911924 -0.240578E-02 0.524E-02 0.03 1.0 T 6 -159.2913509 -0.158465E-03 0.300E-02 0.03 1.0 T 7 -159.2912774 0.735260E-04 0.254E-02 0.03 1.0 T 8 -159.2913659 -0.885458E-04 0.863E-03 0.03 1.1 T 9 -159.2913761 -0.101417E-04 0.370E-03 0.03 2.7 T 10 -159.2913763 -0.244417E-06 0.170E-03 0.03 5.8 T 11 -159.2913764 -0.746647E-07 0.104E-03 0.03 9.5 T 12 -159.2913764 -0.103282E-07 0.700E-04 0.03 14.1 T 13 -159.2913764 -0.193825E-07 0.424E-04 0.03 23.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.049 sec * total energy : -157.1881592 Eh change -0.6870704E-03 Eh gradient norm : 0.0074572 Eh/α predicted -0.5789883E-03 ( -15.73%) displ. norm : 0.6110931 α lambda -0.6781740E-03 maximum displ.: 0.3033615 α in ANC's #3, #10, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -159.2920879 -0.159292E+03 0.903E-02 0.02 0.0 T 2 -159.2758559 0.162320E-01 0.425E-01 0.05 1.0 T 3 -159.2917635 -0.159076E-01 0.843E-02 0.03 1.0 T 4 -159.2907433 0.102018E-02 0.114E-01 0.02 1.0 T 5 -159.2919555 -0.121219E-02 0.681E-02 0.03 1.0 T 6 -159.2905057 0.144981E-02 0.108E-01 0.03 1.0 T 7 -159.2924907 -0.198501E-02 0.165E-02 0.03 1.0 T 8 -159.2924936 -0.290740E-05 0.482E-03 0.03 2.0 T 9 -159.2924943 -0.615506E-06 0.233E-03 0.03 4.2 T 10 -159.2924944 -0.995813E-07 0.128E-03 0.03 7.7 T 11 -159.2924944 -0.413382E-07 0.593E-04 0.03 16.6 T 12 -159.2924944 -0.526427E-09 0.521E-04 0.03 18.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.049 sec * total energy : -157.1887106 Eh change -0.5513701E-03 Eh gradient norm : 0.0065501 Eh/α predicted -0.4657146E-03 ( -15.54%) displ. norm : 0.5760344 α lambda -0.5407251E-03 maximum displ.: 0.2950053 α in ANC's #3, #10, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -159.2922979 -0.159292E+03 0.797E-02 0.02 0.0 T 2 -159.2817145 0.105834E-01 0.275E-01 0.05 1.0 T 3 -159.2912386 -0.952416E-02 0.119E-01 0.02 1.0 T 4 -159.2924582 -0.121954E-02 0.480E-02 0.02 1.0 T 5 -159.2904601 0.199805E-02 0.126E-01 0.04 1.0 T 6 -159.2926085 -0.214836E-02 0.339E-02 0.02 1.0 T 7 -159.2926759 -0.674406E-04 0.183E-02 0.02 1.0 T 8 -159.2926915 -0.155890E-04 0.356E-03 0.02 2.8 T 9 -159.2926921 -0.619947E-06 0.184E-03 0.02 5.3 T 10 -159.2926922 -0.117193E-06 0.128E-03 0.02 7.7 T 11 -159.2926923 -0.340694E-07 0.445E-04 0.02 22.1 T 12 -159.2926923 -0.288222E-08 0.342E-04 0.02 28.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.048 sec * total energy : -157.1891491 Eh change -0.4384698E-03 Eh gradient norm : 0.0058149 Eh/α predicted -0.3600739E-03 ( -17.88%) displ. norm : 0.5430213 α lambda -0.4494678E-03 maximum displ.: 0.2848100 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -159.2923092 -0.159292E+03 0.781E-02 0.02 0.0 T 2 -159.2816218 0.106873E-01 0.256E-01 0.05 1.0 T 3 -159.2916159 -0.999406E-02 0.150E-01 0.03 1.0 T 4 -159.2927242 -0.110826E-02 0.390E-02 0.02 1.0 T 5 -159.2917524 0.971763E-03 0.842E-02 0.02 1.0 T 6 -159.2924689 -0.716496E-03 0.521E-02 0.02 1.0 T 7 -159.2926908 -0.221898E-03 0.347E-02 0.02 1.0 T 8 -159.2928337 -0.142958E-03 0.540E-03 0.02 1.8 T 9 -159.2928377 -0.391152E-05 0.182E-03 0.02 5.4 T 10 -159.2928377 -0.554649E-07 0.136E-03 0.02 7.3 T 11 -159.2928377 0.237800E-07 0.997E-04 0.02 9.9 T 12 -159.2928378 -0.786871E-07 0.408E-04 0.02 24.1 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.048 sec * total energy : -157.1895103 Eh change -0.3612862E-03 Eh gradient norm : 0.0057023 Eh/α predicted -0.2910079E-03 ( -19.45%) displ. norm : 0.5135117 α lambda -0.3955971E-03 maximum displ.: 0.2723584 α in ANC's #3, #4, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -159.2925099 -0.159293E+03 0.822E-02 0.02 0.0 T 2 -159.2764076 0.161023E-01 0.321E-01 0.07 1.0 T 3 -159.2908827 -0.144751E-01 0.144E-01 0.03 1.0 T 4 -159.2928597 -0.197696E-02 0.574E-02 0.02 1.0 T 5 -159.2927322 0.127551E-03 0.638E-02 0.02 1.0 T 6 -159.2931079 -0.375776E-03 0.344E-02 0.02 1.0 T 7 -159.2930692 0.387726E-04 0.329E-02 0.02 1.0 T 8 -159.2932044 -0.135228E-03 0.789E-03 0.02 1.2 T 9 -159.2932147 -0.103194E-04 0.223E-03 0.02 4.4 T 10 -159.2932145 0.180458E-06 0.171E-03 0.02 5.8 T 11 -159.2932147 -0.196130E-06 0.928E-04 0.02 10.6 T 12 -159.2932148 -0.907963E-07 0.415E-04 0.02 23.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.047 sec * total energy : -157.1898304 Eh change -0.3200473E-03 Eh gradient norm : 0.0053228 Eh/α predicted -0.2499790E-03 ( -21.89%) displ. norm : 0.5414628 α lambda -0.3902026E-03 maximum displ.: 0.2847382 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -159.2914590 -0.159291E+03 0.915E-02 0.02 0.0 T 2 -159.2716812 0.197778E-01 0.350E-01 0.08 1.0 T 3 -159.2884880 -0.168068E-01 0.164E-01 0.03 1.0 T 4 -159.2918959 -0.340787E-02 0.668E-02 0.02 1.0 T 5 -159.2919822 -0.863621E-04 0.645E-02 0.02 1.0 T 6 -159.2922860 -0.303745E-03 0.320E-02 0.02 1.0 T 7 -159.2922592 0.267394E-04 0.255E-02 0.02 1.0 T 8 -159.2923361 -0.768252E-04 0.650E-03 0.02 1.5 T 9 -159.2923423 -0.626886E-05 0.291E-03 0.02 3.4 T 10 -159.2923429 -0.530232E-06 0.189E-03 0.02 5.2 T 11 -159.2923432 -0.378762E-06 0.516E-04 0.02 19.1 T 12 -159.2923433 -0.121783E-07 0.402E-04 0.02 24.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.047 sec * total energy : -157.1901298 Eh change -0.2994365E-03 Eh gradient norm : 0.0071124 Eh/α predicted -0.2523019E-03 ( -15.74%) displ. norm : 0.5342305 α lambda -0.4448704E-03 maximum displ.: 0.2599801 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -159.2936853 -0.159294E+03 0.110E-01 0.03 0.0 T 2 -159.2668610 0.268243E-01 0.423E-01 0.11 1.0 T 3 -159.2878265 -0.209655E-01 0.205E-01 0.03 1.0 T 4 -159.2946156 -0.678908E-02 0.584E-02 0.02 1.0 T 5 -159.2938569 0.758668E-03 0.953E-02 0.02 1.0 T 6 -159.2948340 -0.977051E-03 0.284E-02 0.01 1.0 T 7 -159.2948298 0.418354E-05 0.207E-02 0.02 1.0 T 8 -159.2948943 -0.645627E-04 0.597E-03 0.01 1.7 T 9 -159.2948972 -0.284660E-05 0.341E-03 0.01 2.9 T 10 -159.2948980 -0.842387E-06 0.239E-03 0.01 4.1 T 11 -159.2948987 -0.707688E-06 0.687E-04 0.01 14.3 T 12 -159.2948988 -0.343098E-07 0.435E-04 0.01 22.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.047 sec * total energy : -157.1904284 Eh change -0.2985811E-03 Eh gradient norm : 0.0071668 Eh/α predicted -0.2859194E-03 ( -4.24%) displ. norm : 0.5136401 α lambda -0.3950305E-03 maximum displ.: 0.2569758 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -159.2920715 -0.159292E+03 0.986E-02 0.02 0.0 T 2 -159.2726414 0.194301E-01 0.351E-01 0.06 1.0 T 3 -159.2913138 -0.186724E-01 0.107E-01 0.01 1.0 T 4 -159.2915800 -0.266137E-03 0.942E-02 0.01 1.0 T 5 -159.2923969 -0.816890E-03 0.706E-02 0.02 1.0 T 6 -159.2927950 -0.398175E-03 0.286E-02 0.01 1.0 T 7 -159.2928429 -0.478434E-04 0.168E-02 0.01 1.0 T 8 -159.2928832 -0.402933E-04 0.460E-03 0.01 2.1 T 9 -159.2928842 -0.999950E-06 0.311E-03 0.01 3.2 T 10 -159.2928853 -0.116492E-05 0.130E-03 0.01 7.6 T 11 -159.2928852 0.114233E-06 0.111E-03 0.01 8.9 T 12 -159.2928854 -0.126179E-06 0.583E-04 0.01 16.9 T 13 -159.2928854 -0.213692E-07 0.367E-04 0.01 26.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.048 sec * total energy : -157.1907364 Eh change -0.3079555E-03 Eh gradient norm : 0.0077853 Eh/α predicted -0.2496266E-03 ( -18.94%) displ. norm : 0.4987333 α lambda -0.4511906E-03 maximum displ.: 0.2475207 α in ANC's #4, #3, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -159.2929086 -0.159293E+03 0.108E-01 0.03 0.0 T 2 -159.2736743 0.192343E-01 0.351E-01 0.04 1.0 T 3 -159.2931574 -0.194831E-01 0.757E-02 0.02 1.0 T 4 -159.2892432 0.391425E-02 0.168E-01 0.02 1.0 T 5 -159.2932614 -0.401824E-02 0.665E-02 0.02 1.0 T 6 -159.2936886 -0.427149E-03 0.197E-02 0.01 1.0 T 7 -159.2937249 -0.363529E-04 0.120E-02 0.01 1.0 T 8 -159.2937430 -0.180947E-04 0.435E-03 0.01 2.3 T 9 -159.2937413 0.171082E-05 0.421E-03 0.01 2.3 T 10 -159.2937433 -0.197782E-05 0.224E-03 0.01 4.4 T 11 -159.2937437 -0.408786E-06 0.142E-03 0.01 6.9 T 12 -159.2937440 -0.284106E-06 0.436E-04 0.01 22.6 T 13 -159.2937440 0.975325E-08 0.412E-04 0.01 23.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.048 sec * total energy : -157.1911043 Eh change -0.3679666E-03 Eh gradient norm : 0.0075606 Eh/α predicted -0.2817107E-03 ( -23.44%) displ. norm : 0.5835362 α lambda -0.5107139E-03 maximum displ.: 0.2987789 α in ANC's #4, #3, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -159.2924581 -0.159292E+03 0.135E-01 0.03 0.0 T 2 -159.2697411 0.227169E-01 0.392E-01 0.03 1.0 T 3 -159.2934787 -0.237376E-01 0.728E-02 0.02 1.0 T 4 -159.2872409 0.623782E-02 0.205E-01 0.01 1.0 T 5 -159.2928567 -0.561583E-02 0.912E-02 0.01 1.0 T 6 -159.2931830 -0.326218E-03 0.616E-02 0.03 1.0 T 7 -159.2938427 -0.659741E-03 0.212E-02 0.01 1.0 T 8 -159.2938447 -0.203887E-05 0.150E-02 0.01 1.0 T 9 -159.2938808 -0.360577E-04 0.414E-03 0.01 2.4 T 10 -159.2938827 -0.195110E-05 0.186E-03 0.01 5.3 T 11 -159.2938829 -0.155825E-06 0.102E-03 0.01 9.7 T 12 -159.2938829 -0.312284E-07 0.805E-04 0.01 12.2 T 13 -159.2938829 0.122174E-08 0.341E-04 0.01 28.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.047 sec * total energy : -157.1915479 Eh change -0.4436165E-03 Eh gradient norm : 0.0093418 Eh/α predicted -0.3423118E-03 ( -22.84%) displ. norm : 0.7293579 α lambda -0.6902092E-03 maximum displ.: 0.3792761 α in ANC's #4, #3, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -159.2911235 -0.159291E+03 0.185E-01 0.05 0.0 T 2 -159.2632291 0.278945E-01 0.446E-01 0.05 1.0 T 3 -159.2917469 -0.285178E-01 0.137E-01 0.02 1.0 T 4 -159.2905325 0.121442E-02 0.156E-01 0.01 1.0 T 5 -159.2894426 0.108990E-02 0.168E-01 0.06 1.0 T 6 -159.2940653 -0.462268E-02 0.543E-02 0.01 1.0 T 7 -159.2941553 -0.900210E-04 0.210E-02 0.02 1.0 T 8 -159.2938903 0.265021E-03 0.419E-02 0.01 1.0 T 9 -159.2941938 -0.303504E-03 0.772E-03 0.02 1.3 T 10 -159.2942017 -0.790982E-05 0.274E-03 0.02 3.6 T 11 -159.2942014 0.298102E-06 0.274E-03 0.02 3.6 T 12 -159.2942013 0.461555E-07 0.211E-03 0.02 4.7 T 13 -159.2942020 -0.665840E-06 0.535E-04 0.02 18.4 T 14 -159.2942020 -0.345423E-08 0.357E-04 0.02 27.6 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.047 sec * total energy : -157.1922549 Eh change -0.7069970E-03 Eh gradient norm : 0.0162057 Eh/α predicted -0.5286940E-03 ( -25.22%) displ. norm : 0.7237264 α lambda -0.8423671E-03 maximum displ.: 0.3725364 α in ANC's #4, #3, #2, ... * RMSD in coord.: 0.8072834 α energy gain -0.3066431E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8745900841483696E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010030 0.010063 0.010134 0.010176 0.010386 0.010407 0.010618 0.010686 0.010953 0.011043 0.011255 Highest eigenvalues 2.139409 2.153447 2.162043 2.201918 2.215123 2.223782 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -159.2871370 -0.159287E+03 0.193E-01 0.07 0.0 T 2 -159.2488310 0.383061E-01 0.511E-01 0.08 1.0 T 3 -159.2765790 -0.277480E-01 0.296E-01 0.02 1.0 T 4 -159.2900960 -0.135170E-01 0.914E-02 0.03 1.0 T 5 -159.2907285 -0.632530E-03 0.789E-02 0.02 1.0 T 6 -159.2890378 0.169069E-02 0.101E-01 0.05 1.0 T 7 -159.2905469 -0.150912E-02 0.456E-02 0.01 1.0 T 8 -159.2907563 -0.209358E-03 0.265E-02 0.02 1.0 T 9 -159.2908584 -0.102111E-03 0.792E-03 0.02 1.2 T 10 -159.2908666 -0.821360E-05 0.315E-03 0.03 3.1 T 11 -159.2908641 0.250089E-05 0.424E-03 0.02 2.3 T 12 -159.2908664 -0.228363E-05 0.190E-03 0.03 5.2 T 13 -159.2908669 -0.536160E-06 0.636E-04 0.03 15.5 T 14 -159.2908670 -0.297492E-07 0.318E-04 0.03 31.0 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.047 sec * total energy : -157.1932358 Eh change -0.9808296E-03 Eh gradient norm : 0.0255596 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1038774 α lambda -0.1119779E-02 maximum displ.: 0.0320411 α in ANC's #12, #20, #35, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -159.2976273 -0.159298E+03 0.650E-02 0.04 0.0 T 2 -159.2700884 0.275389E-01 0.391E-01 0.08 1.0 T 3 -159.2960351 -0.259467E-01 0.113E-01 0.06 1.0 T 4 -159.2975376 -0.150245E-02 0.563E-02 0.04 1.0 T 5 -159.2977852 -0.247648E-03 0.384E-02 0.03 1.0 T 6 -159.2978464 -0.612068E-04 0.304E-02 0.03 1.0 T 7 -159.2979863 -0.139809E-03 0.739E-03 0.03 1.3 T 8 -159.2979883 -0.199556E-05 0.261E-03 0.03 3.8 T 9 -159.2979889 -0.699946E-06 0.152E-03 0.03 6.5 T 10 -159.2979889 0.976808E-07 0.136E-03 0.03 7.2 T 11 -159.2979891 -0.225451E-06 0.713E-04 0.03 13.8 T 12 -159.2979891 -0.119570E-09 0.279E-04 0.03 35.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.048 sec * total energy : -157.1942219 Eh change -0.9860916E-03 Eh gradient norm : 0.0238815 Eh/α predicted -0.5659347E-03 ( -42.61%) displ. norm : 0.4422356 α lambda -0.4936095E-02 maximum displ.: 0.1240921 α in ANC's #12, #20, #31, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -159.3186820 -0.159319E+03 0.293E-01 0.12 0.0 T 2 -159.2520476 0.666344E-01 0.721E-01 0.16 1.0 T 3 -159.3171649 -0.651174E-01 0.242E-01 0.02 1.0 T 4 -159.3196256 -0.246070E-02 0.205E-01 0.12 1.0 T 5 -159.3247238 -0.509821E-02 0.112E-01 0.03 1.0 T 6 -159.3241032 0.620596E-03 0.975E-02 0.07 1.0 T 7 -159.3253151 -0.121184E-02 0.316E-02 0.05 1.0 T 8 -159.3253316 -0.165584E-04 0.141E-02 0.04 1.0 T 9 -159.3253187 0.129870E-04 0.141E-02 0.04 1.0 T 10 -159.3253420 -0.233788E-04 0.623E-03 0.05 1.6 T 11 -159.3253381 0.389796E-05 0.627E-03 0.05 1.6 T 12 -159.3253443 -0.611914E-05 0.206E-03 0.05 4.8 T 13 -159.3253442 0.916430E-07 0.182E-03 0.05 5.4 T 14 -159.3253447 -0.540464E-06 0.486E-04 0.05 20.3 T 15 -159.3253447 0.610158E-07 0.625E-04 0.05 15.8 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.049 sec * total energy : -157.1987423 Eh change -0.4520479E-02 Eh gradient norm : 0.0462256 Eh/α predicted -0.2950737E-02 ( -34.73%) displ. norm : 0.7764592 α lambda -0.1150886E-01 maximum displ.: 0.1981841 α in ANC's #225, #221, #31, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -159.3801835 -0.159380E+03 0.514E-01 0.25 0.0 T 2 -159.2927953 0.873882E-01 0.117E+00 0.04 1.0 T 3 -159.3843059 -0.915107E-01 0.280E-01 0.35 1.0 T 4 -159.3876221 -0.331612E-02 0.230E-01 0.17 1.0 T 5 -159.3895166 -0.189450E-02 0.926E-02 0.07 1.0 T 6 -159.3889892 0.527339E-03 0.968E-02 0.13 1.0 T 7 -159.3898448 -0.855616E-03 0.331E-02 0.08 1.0 T 8 -159.3897759 0.689622E-04 0.379E-02 0.11 1.0 T 9 -159.3899833 -0.207396E-03 0.103E-02 0.09 1.0 T 10 -159.3899875 -0.424817E-05 0.710E-03 0.09 1.4 T 11 -159.3899895 -0.200493E-05 0.324E-03 0.09 3.0 T 12 -159.3899901 -0.527586E-06 0.181E-03 0.09 5.4 T 13 -159.3899900 0.275751E-07 0.102E-03 0.09 9.7 T 14 -159.3899901 -0.794201E-07 0.377E-04 0.09 26.1 T 15 -159.3899901 0.662959E-08 0.382E-04 0.09 25.8 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.049 sec * total energy : -157.2014339 Eh change -0.2691513E-02 Eh gradient norm : 0.0949486 Eh/α predicted -0.9223718E-02 ( 242.70%) displ. norm : 0.2702638 α lambda -0.1143765E-01 maximum displ.: 0.0702461 α in ANC's #225, #221, #154, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -159.3427683 -0.159343E+03 0.317E-01 0.01 0.0 T 2 -159.3371949 0.557334E-02 0.509E-01 0.55 1.0 T 3 -159.3470015 -0.980652E-02 0.234E-01 0.27 1.0 T 4 -159.3511084 -0.410689E-02 0.127E-01 0.12 1.0 T 5 -159.3530103 -0.190199E-02 0.675E-02 0.06 1.0 T 6 -159.3501088 0.290156E-02 0.142E-01 0.04 1.0 T 7 -159.3524955 -0.238671E-02 0.756E-02 0.10 1.0 T 8 -159.3532773 -0.781844E-03 0.239E-02 0.08 1.0 T 9 -159.3532864 -0.905563E-05 0.217E-02 0.08 1.0 T 10 -159.3533385 -0.520869E-04 0.122E-02 0.08 1.0 T 11 -159.3533611 -0.226141E-04 0.277E-03 0.08 3.6 T 12 -159.3533617 -0.632808E-06 0.146E-03 0.07 6.7 T 13 -159.3533618 -0.723917E-07 0.900E-04 0.07 10.9 T 14 -159.3533619 -0.478010E-07 0.595E-04 0.08 16.6 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.048 sec * total energy : -157.2062191 Eh change -0.4785280E-02 Eh gradient norm : 0.0592202 Eh/α predicted -0.6136628E-02 ( 28.24%) displ. norm : 0.1638435 α lambda -0.3570358E-02 maximum displ.: 0.0372866 α in ANC's #15, #225, #221, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -159.3525883 -0.159353E+03 0.101E-01 0.11 0.0 T 2 -159.2992535 0.533348E-01 0.555E-01 0.06 1.0 T 3 -159.3518703 -0.526167E-01 0.122E-01 0.13 1.0 T 4 -159.3531937 -0.132349E-02 0.542E-02 0.10 1.0 T 5 -159.3532451 -0.513236E-04 0.444E-02 0.10 1.0 T 6 -159.3534244 -0.179296E-03 0.183E-02 0.09 1.0 T 7 -159.3534507 -0.263237E-04 0.115E-02 0.08 1.0 T 8 -159.3534691 -0.184521E-04 0.454E-03 0.08 2.2 T 9 -159.3534696 -0.460543E-06 0.214E-03 0.08 4.6 T 10 -159.3534696 -0.241335E-07 0.102E-03 0.08 9.7 T 11 -159.3534697 -0.301441E-07 0.684E-04 0.08 14.4 T 12 -159.3534697 -0.449086E-08 0.264E-04 0.08 37.3 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.049 sec * total energy : -157.2092691 Eh change -0.3049982E-02 Eh gradient norm : 0.0425366 Eh/α predicted -0.1833118E-02 ( -39.90%) displ. norm : 0.3742257 α lambda -0.6021852E-02 maximum displ.: 0.0970444 α in ANC's #15, #225, #221, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -159.3476455 -0.159348E+03 0.195E-01 0.16 0.0 T 2 -159.2757679 0.718776E-01 0.709E-01 0.06 1.0 T 3 -159.3465181 -0.707502E-01 0.190E-01 0.21 1.0 T 4 -159.3493667 -0.284865E-02 0.965E-02 0.12 1.0 T 5 -159.3492524 0.114326E-03 0.804E-02 0.12 1.0 T 6 -159.3498842 -0.631770E-03 0.202E-02 0.10 1.0 T 7 -159.3498984 -0.141954E-04 0.133E-02 0.10 1.0 T 8 -159.3499011 -0.276345E-05 0.586E-03 0.10 1.7 T 9 -159.3499036 -0.247769E-05 0.398E-03 0.10 2.5 T 10 -159.3499041 -0.455671E-06 0.151E-03 0.10 6.5 T 11 -159.3499041 -0.417550E-07 0.119E-03 0.10 8.3 T 12 -159.3499042 -0.962865E-07 0.675E-04 0.10 14.6 T 13 -159.3499042 -0.176752E-07 0.412E-04 0.10 23.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.049 sec * total energy : -157.2119109 Eh change -0.2641773E-02 Eh gradient norm : 0.0251942 Eh/α predicted -0.3432652E-02 ( 29.94%) displ. norm : 0.1713052 α lambda -0.1483598E-02 maximum displ.: 0.0755266 α in ANC's #15, #11, #21, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -159.3423002 -0.159342E+03 0.914E-02 0.07 0.0 T 2 -159.3394527 0.284757E-02 0.204E-01 0.22 1.0 T 3 -159.3427574 -0.330478E-02 0.335E-02 0.11 1.0 T 4 -159.3422178 0.539652E-03 0.649E-02 0.07 1.0 T 5 -159.3428426 -0.624817E-03 0.260E-02 0.10 1.0 T 6 -159.3428290 0.136070E-04 0.169E-02 0.09 1.0 T 7 -159.3428648 -0.358207E-04 0.460E-03 0.09 2.1 T 8 -159.3428662 -0.132943E-05 0.246E-03 0.09 4.0 T 9 -159.3428669 -0.701909E-06 0.910E-04 0.09 10.8 T 10 -159.3428669 -0.603686E-07 0.596E-04 0.09 16.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.048 sec * total energy : -157.2127403 Eh change -0.8294077E-03 Eh gradient norm : 0.0063539 Eh/α predicted -0.7635633E-03 ( -7.94%) displ. norm : 0.2036578 α lambda -0.4523394E-03 maximum displ.: 0.0881457 α in ANC's #15, #11, #21, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -159.3419141 -0.159342E+03 0.339E-02 0.09 0.0 T 2 -159.3418030 0.111142E-03 0.467E-02 0.11 1.0 T 3 -159.3417295 0.734939E-04 0.355E-02 0.08 1.0 T 4 -159.3417593 -0.298696E-04 0.355E-02 0.11 1.0 T 5 -159.3419238 -0.164480E-03 0.640E-03 0.09 1.5 T 6 -159.3419254 -0.157701E-05 0.417E-03 0.09 2.4 T 7 -159.3419271 -0.165079E-05 0.146E-03 0.09 6.7 T 8 -159.3419272 -0.196341E-06 0.103E-03 0.09 9.6 T 9 -159.3419273 -0.563622E-07 0.478E-04 0.09 20.6 T 10 -159.3419273 -0.797695E-08 0.411E-04 0.09 24.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.048 sec * total energy : -157.2131061 Eh change -0.3658446E-03 Eh gradient norm : 0.0063141 Eh/α predicted -0.2355591E-03 ( -35.61%) displ. norm : 0.4324103 α lambda -0.7090190E-03 maximum displ.: 0.1914185 α in ANC's #15, #11, #13, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -159.3438748 -0.159344E+03 0.637E-02 0.09 0.0 T 2 -159.3437895 0.853014E-04 0.781E-02 0.10 1.0 T 3 -159.3438389 -0.493812E-04 0.370E-02 0.09 1.0 T 4 -159.3431698 0.669079E-03 0.697E-02 0.13 1.0 T 5 -159.3438860 -0.716165E-03 0.144E-02 0.09 1.0 T 6 -159.3438954 -0.937782E-05 0.938E-03 0.10 1.1 T 7 -159.3439061 -0.107475E-04 0.296E-03 0.10 3.3 T 8 -159.3439071 -0.100779E-05 0.199E-03 0.10 5.0 T 9 -159.3439072 -0.568157E-07 0.884E-04 0.10 11.2 T 10 -159.3439073 -0.771655E-07 0.555E-04 0.10 17.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.048 sec * total energy : -157.2135836 Eh change -0.4774288E-03 Eh gradient norm : 0.0057529 Eh/α predicted -0.4207978E-03 ( -11.86%) displ. norm : 0.3379634 α lambda -0.3472004E-03 maximum displ.: 0.1501260 α in ANC's #15, #11, #13, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -159.3449158 -0.159345E+03 0.441E-02 0.10 0.0 T 2 -159.3448622 0.536270E-04 0.384E-02 0.09 1.0 T 3 -159.3447983 0.639272E-04 0.408E-02 0.10 1.0 T 4 -159.3446052 0.193031E-03 0.447E-02 0.08 1.0 T 5 -159.3448903 -0.285064E-03 0.161E-02 0.10 1.0 T 6 -159.3449219 -0.316085E-04 0.885E-03 0.10 1.1 T 7 -159.3449304 -0.853495E-05 0.228E-03 0.10 4.3 T 8 -159.3449311 -0.702696E-06 0.115E-03 0.10 8.6 T 9 -159.3449311 0.127157E-07 0.643E-04 0.10 15.3 T 10 -159.3449312 -0.351794E-07 0.364E-04 0.10 27.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.048 sec * total energy : -157.2138161 Eh change -0.2325698E-03 Eh gradient norm : 0.0052738 Eh/α predicted -0.1934306E-03 ( -16.83%) displ. norm : 0.3281056 α lambda -0.2513151E-03 maximum displ.: 0.1525249 α in ANC's #15, #11, #13, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -159.3463484 -0.159346E+03 0.439E-02 0.10 0.0 T 2 -159.3462687 0.797166E-04 0.402E-02 0.09 1.0 T 3 -159.3461391 0.129519E-03 0.431E-02 0.11 1.0 T 4 -159.3459007 0.238477E-03 0.533E-02 0.08 1.0 T 5 -159.3463157 -0.415074E-03 0.174E-02 0.10 1.0 T 6 -159.3463556 -0.398849E-04 0.733E-03 0.10 1.3 T 7 -159.3463606 -0.499108E-05 0.258E-03 0.10 3.8 T 8 -159.3463616 -0.937062E-06 0.108E-03 0.10 9.1 T 9 -159.3463615 0.265339E-07 0.757E-04 0.10 13.0 T 10 -159.3463616 -0.581843E-07 0.417E-04 0.10 23.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.048 sec * total energy : -157.2139995 Eh change -0.1833767E-03 Eh gradient norm : 0.0043044 Eh/α predicted -0.1391896E-03 ( -24.10%) displ. norm : 0.3180440 α lambda -0.2096523E-03 maximum displ.: 0.1484962 α in ANC's #15, #11, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -159.3471179 -0.159347E+03 0.427E-02 0.10 0.0 T 2 -159.3470940 0.239181E-04 0.484E-02 0.10 1.0 T 3 -159.3471097 -0.156903E-04 0.236E-02 0.10 1.0 T 4 -159.3469000 0.209737E-03 0.366E-02 0.08 1.0 T 5 -159.3470811 -0.181101E-03 0.174E-02 0.11 1.0 T 6 -159.3471213 -0.402061E-04 0.696E-03 0.10 1.4 T 7 -159.3471268 -0.552746E-05 0.158E-03 0.10 6.2 T 8 -159.3471270 -0.173264E-06 0.985E-04 0.10 10.0 T 9 -159.3471270 -0.168834E-07 0.529E-04 0.10 18.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.048 sec * total energy : -157.2141559 Eh change -0.1564111E-03 Eh gradient norm : 0.0036136 Eh/α predicted -0.1154307E-03 ( -26.20%) displ. norm : 0.2880480 α lambda -0.1646835E-03 maximum displ.: 0.1328447 α in ANC's #15, #1, #11, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -159.3475906 -0.159348E+03 0.363E-02 0.10 0.0 T 2 -159.3475852 0.541962E-05 0.452E-02 0.10 1.0 T 3 -159.3475883 -0.308284E-05 0.186E-02 0.10 1.0 T 4 -159.3473317 0.256590E-03 0.392E-02 0.08 1.0 T 5 -159.3475861 -0.254429E-03 0.102E-02 0.10 1.0 T 6 -159.3475948 -0.873487E-05 0.361E-03 0.10 2.7 T 7 -159.3475951 -0.250983E-06 0.922E-04 0.10 10.7 T 8 -159.3475950 0.507832E-07 0.101E-03 0.10 9.8 T 9 -159.3475951 -0.107833E-06 0.378E-04 0.10 26.0 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.048 sec * total energy : -157.2142778 Eh change -0.1218438E-03 Eh gradient norm : 0.0035178 Eh/α predicted -0.8917798E-04 ( -26.81%) displ. norm : 0.2523575 α lambda -0.1249408E-03 maximum displ.: 0.1246695 α in ANC's #1, #15, #11, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -159.3478413 -0.159348E+03 0.271E-02 0.10 0.0 T 2 -159.3478321 0.923981E-05 0.323E-02 0.10 1.0 T 3 -159.3478373 -0.525203E-05 0.165E-02 0.10 1.0 T 4 -159.3476982 0.139079E-03 0.294E-02 0.09 1.0 T 5 -159.3478334 -0.135224E-03 0.906E-03 0.10 1.1 T 6 -159.3478437 -0.102934E-04 0.277E-03 0.10 3.6 T 7 -159.3478444 -0.704402E-06 0.121E-03 0.10 8.1 T 8 -159.3478446 -0.123447E-06 0.585E-04 0.10 16.9 T 9 -159.3478446 -0.145791E-07 0.279E-04 0.10 35.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.047 sec * total energy : -157.2143743 Eh change -0.9654098E-04 Eh gradient norm : 0.0032822 Eh/α predicted -0.6645009E-04 ( -31.17%) displ. norm : 0.2625968 α lambda -0.1221827E-03 maximum displ.: 0.1408730 α in ANC's #1, #15, #11, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -159.3479153 -0.159348E+03 0.274E-02 0.10 0.0 T 2 -159.3478937 0.216369E-04 0.270E-02 0.10 1.0 T 3 -159.3478992 -0.551047E-05 0.223E-02 0.10 1.0 T 4 -159.3478879 0.112149E-04 0.162E-02 0.09 1.0 T 5 -159.3478921 -0.415128E-05 0.130E-02 0.10 1.0 T 6 -159.3479194 -0.272577E-04 0.303E-03 0.10 3.2 T 7 -159.3479205 -0.113977E-05 0.127E-03 0.10 7.8 T 8 -159.3479206 -0.107350E-06 0.485E-04 0.10 20.3 T 9 -159.3479206 -0.799528E-08 0.377E-04 0.10 26.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.048 sec * total energy : -157.2144692 Eh change -0.9491795E-04 Eh gradient norm : 0.0030483 Eh/α predicted -0.6530669E-04 ( -31.20%) displ. norm : 0.2630213 α lambda -0.1117554E-03 maximum displ.: 0.1481367 α in ANC's #1, #15, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -159.3478787 -0.159348E+03 0.306E-02 0.10 0.0 T 2 -159.3478366 0.421558E-04 0.288E-02 0.10 1.0 T 3 -159.3477208 0.115789E-03 0.352E-02 0.09 1.0 T 4 -159.3476944 0.264026E-04 0.370E-02 0.12 1.0 T 5 -159.3478779 -0.183493E-03 0.110E-02 0.10 1.0 T 6 -159.3478828 -0.495561E-05 0.425E-03 0.10 2.3 T 7 -159.3478851 -0.229828E-05 0.189E-03 0.10 5.2 T 8 -159.3478855 -0.382660E-06 0.579E-04 0.10 17.0 T 9 -159.3478855 -0.129362E-07 0.489E-04 0.10 20.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.048 sec * total energy : -157.2145556 Eh change -0.8633762E-04 Eh gradient norm : 0.0030730 Eh/α predicted -0.5974746E-04 ( -30.80%) displ. norm : 0.2424603 α lambda -0.9179771E-04 maximum displ.: 0.1412571 α in ANC's #1, #15, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -159.3478022 -0.159348E+03 0.304E-02 0.10 0.0 T 2 -159.3476687 0.133513E-03 0.372E-02 0.11 1.0 T 3 -159.3475534 0.115337E-03 0.399E-02 0.08 1.0 T 4 -159.3477268 -0.173428E-03 0.293E-02 0.11 1.0 T 5 -159.3478074 -0.806434E-04 0.800E-03 0.10 1.2 T 6 -159.3478101 -0.267267E-05 0.354E-03 0.10 2.8 T 7 -159.3478116 -0.146544E-05 0.153E-03 0.10 6.4 T 8 -159.3478119 -0.275258E-06 0.640E-04 0.10 15.4 T 9 -159.3478119 -0.293718E-07 0.410E-04 0.10 24.0 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.048 sec * total energy : -157.2146267 Eh change -0.7113355E-04 Eh gradient norm : 0.0029773 Eh/α predicted -0.4859986E-04 ( -31.68%) displ. norm : 0.2187936 α lambda -0.7698048E-04 maximum displ.: 0.1311864 α in ANC's #1, #15, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -159.3477964 -0.159348E+03 0.283E-02 0.09 0.0 T 2 -159.3475212 0.275156E-03 0.463E-02 0.12 1.0 T 3 -159.3476947 -0.173473E-03 0.287E-02 0.09 1.0 T 4 -159.3477721 -0.774185E-04 0.246E-02 0.10 1.0 T 5 -159.3478114 -0.392445E-04 0.362E-03 0.10 2.7 T 6 -159.3478125 -0.116867E-05 0.215E-03 0.10 4.6 T 7 -159.3478129 -0.396279E-06 0.789E-04 0.10 12.5 T 8 -159.3478130 -0.432319E-07 0.563E-04 0.10 17.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.048 sec * total energy : -157.2146880 Eh change -0.6125892E-04 Eh gradient norm : 0.0025546 Eh/α predicted -0.4033627E-04 ( -34.15%) displ. norm : 0.2188707 α lambda -0.7428398E-04 maximum displ.: 0.1336847 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -159.3477196 -0.159348E+03 0.285E-02 0.09 0.0 T 2 -159.3473887 0.330820E-03 0.494E-02 0.12 1.0 T 3 -159.3476477 -0.258963E-03 0.262E-02 0.09 1.0 T 4 -159.3477054 -0.576471E-04 0.245E-02 0.10 1.0 T 5 -159.3477385 -0.331831E-04 0.510E-03 0.10 1.9 T 6 -159.3477391 -0.614188E-06 0.229E-03 0.10 4.3 T 7 -159.3477395 -0.391325E-06 0.584E-04 0.10 16.9 T 8 -159.3477395 -0.341245E-08 0.451E-04 0.10 21.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.048 sec * total energy : -157.2147479 Eh change -0.5988583E-04 Eh gradient norm : 0.0021283 Eh/α predicted -0.3892466E-04 ( -35.00%) displ. norm : 0.2294480 α lambda -0.7332131E-04 maximum displ.: 0.1421150 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -159.3475897 -0.159348E+03 0.308E-02 0.09 0.0 T 2 -159.3472985 0.291204E-03 0.474E-02 0.12 1.0 T 3 -159.3474394 -0.140937E-03 0.336E-02 0.08 1.0 T 4 -159.3475594 -0.120028E-03 0.263E-02 0.10 1.0 T 5 -159.3476043 -0.448762E-04 0.679E-03 0.10 1.5 T 6 -159.3476060 -0.172339E-05 0.299E-03 0.10 3.3 T 7 -159.3476069 -0.875022E-06 0.107E-03 0.10 9.2 T 8 -159.3476070 -0.958917E-07 0.759E-04 0.10 13.0 T 9 -159.3476071 -0.377474E-07 0.381E-04 0.10 25.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.048 sec * total energy : -157.2148070 Eh change -0.5910008E-04 Eh gradient norm : 0.0022414 Eh/α predicted -0.3859318E-04 ( -34.70%) displ. norm : 0.2383427 α lambda -0.7096868E-04 maximum displ.: 0.1493006 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -159.3474808 -0.159347E+03 0.335E-02 0.09 0.0 T 2 -159.3473580 0.122825E-03 0.377E-02 0.11 1.0 T 3 -159.3470930 0.265031E-03 0.488E-02 0.08 1.0 T 4 -159.3473792 -0.286248E-03 0.334E-02 0.11 1.0 T 5 -159.3474833 -0.104074E-03 0.687E-03 0.10 1.4 T 6 -159.3474866 -0.332365E-05 0.350E-03 0.10 2.8 T 7 -159.3474881 -0.148028E-05 0.110E-03 0.10 8.9 T 8 -159.3474882 -0.863539E-07 0.776E-04 0.10 12.7 T 9 -159.3474882 -0.314855E-07 0.519E-04 0.10 19.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.047 sec * total energy : -157.2148649 Eh change -0.5792554E-04 Eh gradient norm : 0.0026492 Eh/α predicted -0.3750346E-04 ( -35.26%) displ. norm : 0.2428947 α lambda -0.6935165E-04 maximum displ.: 0.1538020 α in ANC's #1, #3, #5, ... * RMSD in coord.: 0.4047486 α energy gain -0.2260993E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8891165924812324E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010023 0.010072 0.010128 0.010182 0.010338 0.010418 0.010476 0.010602 0.010829 0.010880 0.010997 Highest eigenvalues 2.164011 2.166136 2.179008 2.225964 2.226769 2.240808 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -159.3475130 -0.159348E+03 0.362E-02 0.09 0.0 T 2 -159.3474989 0.140526E-04 0.331E-02 0.10 1.0 T 3 -159.3474271 0.718457E-04 0.315E-02 0.09 1.0 T 4 -159.3470933 0.333720E-03 0.510E-02 0.12 1.0 T 5 -159.3475102 -0.416836E-03 0.654E-03 0.10 1.5 T 6 -159.3475134 -0.324132E-05 0.349E-03 0.10 2.8 T 7 -159.3475150 -0.163850E-05 0.109E-03 0.10 9.0 T 8 -159.3475152 -0.108213E-06 0.673E-04 0.09 14.6 T 9 -159.3475152 0.312710E-08 0.427E-04 0.09 23.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.048 sec * total energy : -157.2149214 Eh change -0.5650884E-04 Eh gradient norm : 0.0027087 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0368786 α lambda -0.2575854E-04 maximum displ.: 0.0167090 α in ANC's #1, #2, #19, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -159.3480276 -0.159348E+03 0.855E-03 0.10 0.0 T 2 -159.3480043 0.232645E-04 0.173E-02 0.09 1.0 T 3 -159.3480188 -0.145050E-04 0.854E-03 0.10 1.2 T 4 -159.3480246 -0.584633E-05 0.664E-03 0.09 1.5 T 5 -159.3480285 -0.387547E-05 0.297E-03 0.10 3.3 T 6 -159.3480289 -0.397507E-06 0.151E-03 0.10 6.5 T 7 -159.3480292 -0.303008E-06 0.432E-04 0.10 22.8 T 8 -159.3480292 -0.153059E-07 0.177E-04 0.10 55.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.047 sec * total energy : -157.2149449 Eh change -0.2352360E-04 Eh gradient norm : 0.0015572 Eh/α predicted -0.1372315E-04 ( -41.66%) displ. norm : 0.1897694 α lambda -0.6294902E-04 maximum displ.: 0.0881005 α in ANC's #1, #2, #19, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -159.3488426 -0.159349E+03 0.410E-02 0.10 0.0 T 2 -159.3478051 0.103753E-02 0.972E-02 0.07 1.0 T 3 -159.3486088 -0.803662E-03 0.447E-02 0.12 1.0 T 4 -159.3488635 -0.254673E-03 0.236E-02 0.09 1.0 T 5 -159.3488722 -0.873117E-05 0.133E-02 0.10 1.0 T 6 -159.3488814 -0.926255E-05 0.543E-03 0.10 1.8 T 7 -159.3488849 -0.345355E-05 0.211E-03 0.10 4.7 T 8 -159.3488853 -0.444994E-06 0.870E-04 0.10 11.3 T 9 -159.3488854 -0.294609E-07 0.537E-04 0.10 18.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.048 sec * total energy : -157.2149875 Eh change -0.4258069E-04 Eh gradient norm : 0.0030559 Eh/α predicted -0.3197842E-04 ( -24.90%) displ. norm : 0.0494229 α lambda -0.2258982E-04 maximum displ.: 0.0253382 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -159.3486946 -0.159349E+03 0.110E-02 0.10 0.0 T 2 -159.3486920 0.256476E-05 0.822E-03 0.10 1.2 T 3 -159.3486711 0.209069E-04 0.129E-02 0.09 1.0 T 4 -159.3486744 -0.330040E-05 0.117E-02 0.10 1.0 T 5 -159.3486929 -0.184569E-04 0.416E-03 0.10 2.4 T 6 -159.3486951 -0.219574E-05 0.149E-03 0.10 6.6 T 7 -159.3486953 -0.202167E-06 0.452E-04 0.10 21.8 T 8 -159.3486953 -0.858196E-08 0.239E-04 0.10 41.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.048 sec * total energy : -157.2150005 Eh change -0.1299038E-04 Eh gradient norm : 0.0027338 Eh/α predicted -0.1132325E-04 ( -12.83%) displ. norm : 0.0818583 α lambda -0.3667542E-04 maximum displ.: 0.0431590 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -159.3482405 -0.159348E+03 0.141E-02 0.10 0.0 T 2 -159.3482284 0.120904E-04 0.150E-02 0.10 1.0 T 3 -159.3482294 -0.941355E-06 0.121E-02 0.09 1.0 T 4 -159.3482090 0.203808E-04 0.153E-02 0.10 1.0 T 5 -159.3482319 -0.228922E-04 0.922E-03 0.09 1.1 T 6 -159.3482425 -0.106318E-04 0.223E-03 0.10 4.4 T 7 -159.3482431 -0.629569E-06 0.861E-04 0.10 11.4 T 8 -159.3482432 -0.420432E-07 0.386E-04 0.10 25.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.047 sec * total energy : -157.2150304 Eh change -0.2987360E-04 Eh gradient norm : 0.0014990 Eh/α predicted -0.1846102E-04 ( -38.20%) displ. norm : 0.2714030 α lambda -0.5046042E-04 maximum displ.: 0.1439266 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -159.3474604 -0.159347E+03 0.435E-02 0.10 0.0 T 2 -159.3474019 0.584955E-04 0.435E-02 0.10 1.0 T 3 -159.3474288 -0.269460E-04 0.334E-02 0.09 1.0 T 4 -159.3474005 0.283392E-04 0.303E-02 0.10 1.0 T 5 -159.3472971 0.103387E-03 0.323E-02 0.08 1.0 T 6 -159.3474718 -0.174742E-03 0.673E-03 0.10 1.5 T 7 -159.3474780 -0.618101E-05 0.264E-03 0.10 3.7 T 8 -159.3474786 -0.598479E-06 0.139E-03 0.10 7.1 T 9 -159.3474786 -0.313718E-07 0.823E-04 0.10 12.0 T 10 -159.3474787 -0.350730E-08 0.401E-04 0.10 24.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.048 sec * total energy : -157.2150776 Eh change -0.4728121E-04 Eh gradient norm : 0.0031870 Eh/α predicted -0.2606628E-04 ( -44.87%) displ. norm : 0.1338434 α lambda -0.2726325E-04 maximum displ.: 0.0728948 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -159.3476012 -0.159348E+03 0.195E-02 0.10 0.0 T 2 -159.3475972 0.401104E-05 0.169E-02 0.09 1.0 T 3 -159.3475892 0.794496E-05 0.157E-02 0.10 1.0 T 4 -159.3475167 0.725405E-04 0.235E-02 0.09 1.0 T 5 -159.3475875 -0.707983E-04 0.109E-02 0.10 1.0 T 6 -159.3476026 -0.151341E-04 0.143E-03 0.10 6.9 T 7 -159.3476027 -0.428430E-07 0.751E-04 0.10 13.1 T 8 -159.3476027 -0.180719E-07 0.546E-04 0.10 18.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.048 sec * total energy : -157.2151028 Eh change -0.2519858E-04 Eh gradient norm : 0.0027515 Eh/α predicted -0.1387593E-04 ( -44.93%) displ. norm : 0.2351309 α lambda -0.5459971E-04 maximum displ.: 0.1302372 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -159.3481757 -0.159348E+03 0.322E-02 0.10 0.0 T 2 -159.3481432 0.325425E-04 0.301E-02 0.09 1.0 T 3 -159.3480567 0.864687E-04 0.329E-02 0.11 1.0 T 4 -159.3478989 0.157798E-03 0.427E-02 0.08 1.0 T 5 -159.3481586 -0.259642E-03 0.150E-02 0.10 1.0 T 6 -159.3481786 -0.200550E-04 0.351E-03 0.10 2.8 T 7 -159.3481799 -0.130611E-05 0.169E-03 0.10 5.8 T 8 -159.3481803 -0.341286E-06 0.953E-04 0.10 10.3 T 9 -159.3481803 -0.179978E-07 0.496E-04 0.10 19.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.047 sec * total energy : -157.2151492 Eh change -0.4631621E-04 Eh gradient norm : 0.0024126 Eh/α predicted -0.2881242E-04 ( -37.79%) displ. norm : 0.4356191 α lambda -0.2247838E-03 maximum displ.: 0.2366284 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -159.3470299 -0.159347E+03 0.686E-02 0.10 0.0 T 2 -159.3469822 0.477209E-04 0.547E-02 0.09 1.0 T 3 -159.3467354 0.246770E-03 0.638E-02 0.12 1.0 T 4 -159.3454974 0.123804E-02 0.963E-02 0.06 1.0 T 5 -159.3469431 -0.144573E-02 0.300E-02 0.11 1.0 T 6 -159.3470348 -0.916900E-04 0.795E-03 0.10 1.2 T 7 -159.3470430 -0.821345E-05 0.277E-03 0.10 3.6 T 8 -159.3470433 -0.324391E-06 0.171E-03 0.10 5.8 T 9 -159.3470433 0.291169E-08 0.125E-03 0.10 7.9 T 10 -159.3470435 -0.176262E-06 0.732E-04 0.10 13.5 T 11 -159.3470436 -0.829785E-07 0.177E-04 0.10 55.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.048 sec * total energy : -157.2151755 Eh change -0.2636613E-04 Eh gradient norm : 0.0023128 Eh/α predicted -0.1337321E-03 ( 407.21%) displ. norm : 0.1081590 α lambda -0.3636688E-04 maximum displ.: 0.0628819 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -159.3480510 -0.159348E+03 0.137E-02 0.10 0.0 T 2 -159.3480471 0.392438E-05 0.115E-02 0.10 1.0 T 3 -159.3480239 0.231332E-04 0.153E-02 0.10 1.0 T 4 -159.3480007 0.232784E-04 0.184E-02 0.09 1.0 T 5 -159.3480495 -0.488236E-04 0.442E-03 0.10 2.2 T 6 -159.3480514 -0.191489E-05 0.116E-03 0.10 8.5 T 7 -159.3480516 -0.159136E-06 0.556E-04 0.10 17.7 T 8 -159.3480516 -0.260213E-07 0.314E-04 0.10 31.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.048 sec * total energy : -157.2152045 Eh change -0.2901028E-04 Eh gradient norm : 0.0013957 Eh/α predicted -0.1839962E-04 ( -36.58%) displ. norm : 0.2661569 α lambda -0.4622480E-04 maximum displ.: 0.1550917 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -159.3500460 -0.159350E+03 0.300E-02 0.10 0.0 T 2 -159.3500312 0.147708E-04 0.237E-02 0.10 1.0 T 3 -159.3499851 0.461346E-04 0.277E-02 0.10 1.0 T 4 -159.3499088 0.762280E-04 0.299E-02 0.09 1.0 T 5 -159.3500338 -0.125009E-03 0.949E-03 0.10 1.0 T 6 -159.3500478 -0.139291E-04 0.271E-03 0.10 3.6 T 7 -159.3500488 -0.101633E-05 0.960E-04 0.10 10.3 T 8 -159.3500488 -0.480758E-07 0.619E-04 0.10 15.9 T 9 -159.3500488 -0.158960E-08 0.302E-04 0.10 32.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.049 sec * total energy : -157.2152488 Eh change -0.4428167E-04 Eh gradient norm : 0.0020538 Eh/α predicted -0.2384108E-04 ( -46.16%) displ. norm : 0.1432478 α lambda -0.2822866E-04 maximum displ.: 0.0834072 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -159.3497050 -0.159350E+03 0.155E-02 0.10 0.0 T 2 -159.3497013 0.377241E-05 0.132E-02 0.10 1.0 T 3 -159.3496908 0.104915E-04 0.144E-02 0.09 1.0 T 4 -159.3496567 0.340987E-04 0.174E-02 0.11 1.0 T 5 -159.3497041 -0.474136E-04 0.379E-03 0.10 2.6 T 6 -159.3497055 -0.142945E-05 0.132E-03 0.10 7.5 T 7 -159.3497058 -0.239025E-06 0.531E-04 0.10 18.6 T 8 -159.3497058 -0.120205E-07 0.318E-04 0.10 31.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.048 sec * total energy : -157.2152747 Eh change -0.2585821E-04 Eh gradient norm : 0.0018370 Eh/α predicted -0.1440603E-04 ( -44.29%) displ. norm : 0.4090091 α lambda -0.6093396E-04 maximum displ.: 0.2335826 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -159.3482587 -0.159348E+03 0.444E-02 0.10 0.0 T 2 -159.3482036 0.550325E-04 0.438E-02 0.10 1.0 T 3 -159.3481581 0.455759E-04 0.391E-02 0.09 1.0 T 4 -159.3478480 0.310071E-03 0.525E-02 0.12 1.0 T 5 -159.3482619 -0.413881E-03 0.100E-02 0.10 1.0 T 6 -159.3482633 -0.146527E-05 0.602E-03 0.10 1.6 T 7 -159.3482687 -0.531582E-05 0.200E-03 0.10 4.9 T 8 -159.3482690 -0.334974E-06 0.108E-03 0.10 9.1 T 9 -159.3482690 -0.499883E-07 0.531E-04 0.10 18.5 T 10 -159.3482690 -0.724026E-08 0.211E-04 0.10 46.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.048 sec * total energy : -157.2153418 Eh change -0.6717561E-04 Eh gradient norm : 0.0014034 Eh/α predicted -0.3273393E-04 ( -51.27%) displ. norm : 0.3747184 α lambda -0.3652169E-04 maximum displ.: 0.2186352 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -159.3471563 -0.159347E+03 0.423E-02 0.10 0.0 T 2 -159.3470921 0.642024E-04 0.465E-02 0.10 1.0 T 3 -159.3470473 0.447847E-04 0.359E-02 0.09 1.0 T 4 -159.3466524 0.394876E-03 0.579E-02 0.13 1.0 T 5 -159.3471588 -0.506355E-03 0.965E-03 0.10 1.0 T 6 -159.3471614 -0.259798E-05 0.541E-03 0.10 1.8 T 7 -159.3471655 -0.410176E-05 0.218E-03 0.10 4.5 T 8 -159.3471658 -0.324429E-06 0.141E-03 0.10 7.0 T 9 -159.3471660 -0.208183E-06 0.566E-04 0.10 17.4 T 10 -159.3471661 -0.265487E-07 0.185E-04 0.10 53.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -157.2153862 Eh change -0.4432396E-04 Eh gradient norm : 0.0015216 Eh/α predicted -0.1940313E-04 ( -56.22%) displ. norm : 0.4108948 α lambda -0.3966400E-04 maximum displ.: 0.2425042 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -159.3470334 -0.159347E+03 0.487E-02 0.10 0.0 T 2 -159.3469580 0.753877E-04 0.557E-02 0.10 1.0 T 3 -159.3469164 0.416021E-04 0.383E-02 0.09 1.0 T 4 -159.3463986 0.517814E-03 0.644E-02 0.13 1.0 T 5 -159.3470315 -0.632896E-03 0.118E-02 0.10 1.0 T 6 -159.3470387 -0.726716E-05 0.623E-03 0.10 1.6 T 7 -159.3470440 -0.530015E-05 0.260E-03 0.10 3.8 T 8 -159.3470444 -0.318375E-06 0.188E-03 0.10 5.2 T 9 -159.3470448 -0.476701E-06 0.727E-04 0.10 13.6 T 10 -159.3470449 -0.655523E-07 0.230E-04 0.10 42.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -157.2154363 Eh change -0.5013722E-04 Eh gradient norm : 0.0015328 Eh/α predicted -0.2132199E-04 ( -57.47%) displ. norm : 0.5276871 α lambda -0.5203925E-04 maximum displ.: 0.3140001 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -159.3470536 -0.159347E+03 0.658E-02 0.10 0.0 T 2 -159.3469541 0.994932E-04 0.731E-02 0.11 1.0 T 3 -159.3468732 0.808557E-04 0.497E-02 0.08 1.0 T 4 -159.3460683 0.804967E-03 0.800E-02 0.15 1.0 T 5 -159.3470329 -0.964670E-03 0.173E-02 0.10 1.0 T 6 -159.3470559 -0.229585E-04 0.944E-03 0.10 1.0 T 7 -159.3470687 -0.127710E-04 0.337E-03 0.10 2.9 T 8 -159.3470684 0.302580E-06 0.323E-03 0.10 3.1 T 9 -159.3470700 -0.163439E-05 0.950E-04 0.10 10.4 T 10 -159.3470701 -0.125562E-06 0.438E-04 0.10 22.5 T 11 -159.3470701 -0.401866E-08 0.114E-04 0.10 86.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.049 sec * total energy : -157.2154983 Eh change -0.6200062E-04 Eh gradient norm : 0.0017570 Eh/α predicted -0.2924155E-04 ( -52.84%) displ. norm : 0.5581123 α lambda -0.4905637E-04 maximum displ.: 0.3355138 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -159.3475004 -0.159348E+03 0.693E-02 0.10 0.0 T 2 -159.3474308 0.696242E-04 0.727E-02 0.11 1.0 T 3 -159.3473453 0.854925E-04 0.505E-02 0.09 1.0 T 4 -159.3464841 0.861206E-03 0.800E-02 0.15 1.0 T 5 -159.3474685 -0.984455E-03 0.183E-02 0.10 1.0 T 6 -159.3475000 -0.314307E-04 0.937E-03 0.10 1.1 T 7 -159.3475129 -0.129448E-04 0.271E-03 0.10 3.6 T 8 -159.3475122 0.701525E-06 0.298E-03 0.10 3.3 T 9 -159.3475136 -0.134934E-05 0.867E-04 0.10 11.4 T 10 -159.3475137 -0.941778E-07 0.507E-04 0.10 19.4 T 11 -159.3475137 -0.130144E-07 0.119E-04 0.10 82.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.050 sec * total energy : -157.2155552 Eh change -0.5693734E-04 Eh gradient norm : 0.0017911 Eh/α predicted -0.2792452E-04 ( -50.96%) displ. norm : 0.5654202 α lambda -0.4132821E-04 maximum displ.: 0.3437559 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -159.3480913 -0.159348E+03 0.697E-02 0.10 0.0 T 2 -159.3480456 0.456757E-04 0.678E-02 0.10 1.0 T 3 -159.3479868 0.588512E-04 0.489E-02 0.09 1.0 T 4 -159.3472699 0.716851E-03 0.712E-02 0.14 1.0 T 5 -159.3480595 -0.789552E-03 0.178E-02 0.10 1.0 T 6 -159.3480945 -0.350406E-04 0.746E-03 0.10 1.3 T 7 -159.3481024 -0.785967E-05 0.201E-03 0.10 4.9 T 8 -159.3481020 0.370702E-06 0.215E-03 0.10 4.6 T 9 -159.3481026 -0.553942E-06 0.696E-04 0.10 14.1 T 10 -159.3481026 -0.472072E-07 0.486E-04 0.10 20.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -157.2156021 Eh change -0.4687873E-04 Eh gradient norm : 0.0015099 Eh/α predicted -0.2360069E-04 ( -49.66%) displ. norm : 0.5515389 α lambda -0.3291273E-04 maximum displ.: 0.3387786 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -159.3480083 -0.159348E+03 0.663E-02 0.10 0.0 T 2 -159.3479810 0.272965E-04 0.600E-02 0.10 1.0 T 3 -159.3479521 0.288961E-04 0.457E-02 0.09 1.0 T 4 -159.3475729 0.379262E-03 0.532E-02 0.13 1.0 T 5 -159.3479770 -0.404127E-03 0.170E-02 0.10 1.0 T 6 -159.3480141 -0.370782E-04 0.522E-03 0.10 1.9 T 7 -159.3480173 -0.328467E-05 0.201E-03 0.10 4.9 T 8 -159.3480175 -0.133440E-06 0.167E-03 0.10 5.9 T 9 -159.3480177 -0.216003E-06 0.684E-04 0.10 14.4 T 10 -159.3480178 -0.690999E-07 0.198E-04 0.10 49.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.048 sec * total energy : -157.2156394 Eh change -0.3730517E-04 Eh gradient norm : 0.0012187 Eh/α predicted -0.1868322E-04 ( -49.92%) displ. norm : 0.4624945 α lambda -0.2764066E-04 maximum displ.: 0.2868708 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -159.3493948 -0.159349E+03 0.538E-02 0.10 0.0 T 2 -159.3493702 0.245538E-04 0.466E-02 0.11 1.0 T 3 -159.3493213 0.488751E-04 0.409E-02 0.09 1.0 T 4 -159.3489969 0.324493E-03 0.515E-02 0.13 1.0 T 5 -159.3493616 -0.364780E-03 0.176E-02 0.10 1.0 T 6 -159.3493988 -0.371442E-04 0.501E-03 0.10 2.0 T 7 -159.3494019 -0.313372E-05 0.211E-03 0.10 4.7 T 8 -159.3494023 -0.407185E-06 0.141E-03 0.10 7.0 T 9 -159.3494024 -0.127281E-06 0.654E-04 0.10 15.1 T 10 -159.3494025 -0.507464E-07 0.272E-04 0.10 36.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.049 sec * total energy : -157.2156702 Eh change -0.3078770E-04 Eh gradient norm : 0.0010865 Eh/α predicted -0.1513752E-04 ( -50.83%) displ. norm : 0.5581211 α lambda -0.2738565E-04 maximum displ.: 0.3458956 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -159.3476700 -0.159348E+03 0.656E-02 0.10 0.0 T 2 -159.3475934 0.765614E-04 0.569E-02 0.11 1.0 T 3 -159.3472689 0.324465E-03 0.641E-02 0.08 1.0 T 4 -159.3468889 0.380078E-03 0.735E-02 0.14 1.0 T 5 -159.3476478 -0.758909E-03 0.200E-02 0.10 1.0 T 6 -159.3476691 -0.213660E-04 0.100E-02 0.11 1.0 T 7 -159.3476827 -0.135293E-04 0.417E-03 0.11 2.4 T 8 -159.3476848 -0.209143E-05 0.212E-03 0.10 4.7 T 9 -159.3476852 -0.435231E-06 0.918E-04 0.10 10.7 T 10 -159.3476853 -0.103704E-06 0.388E-04 0.10 25.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -157.2157012 Eh change -0.3097237E-04 Eh gradient norm : 0.0014666 Eh/α predicted -0.1558988E-04 ( -49.67%) displ. norm : 0.5556787 α lambda -0.3366603E-04 maximum displ.: 0.3431703 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -159.3490949 -0.159349E+03 0.641E-02 0.10 0.0 T 2 -159.3489784 0.116493E-03 0.572E-02 0.11 1.0 T 3 -159.3484922 0.486237E-03 0.731E-02 0.08 1.0 T 4 -159.3484135 0.787053E-04 0.713E-02 0.14 1.0 T 5 -159.3490959 -0.682346E-03 0.203E-02 0.11 1.0 T 6 -159.3490967 -0.877854E-06 0.105E-02 0.11 1.0 T 7 -159.3491117 -0.150024E-04 0.476E-03 0.11 2.1 T 8 -159.3491150 -0.327444E-05 0.170E-03 0.11 5.8 T 9 -159.3491152 -0.199541E-06 0.787E-04 0.11 12.5 T 10 -159.3491152 -0.242429E-07 0.466E-04 0.11 21.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.048 sec * total energy : -157.2157362 Eh change -0.3506349E-04 Eh gradient norm : 0.0018885 Eh/α predicted -0.1914856E-04 ( -45.39%) displ. norm : 0.6657554 α lambda -0.2981549E-04 maximum displ.: 0.4126124 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -159.3455418 -0.159346E+03 0.769E-02 0.11 0.0 T 2 -159.3454228 0.118999E-03 0.664E-02 0.11 1.0 T 3 -159.3450295 0.393344E-03 0.743E-02 0.09 1.0 T 4 -159.3446115 0.417978E-03 0.813E-02 0.15 1.0 T 5 -159.3455133 -0.901767E-03 0.234E-02 0.10 1.0 T 6 -159.3455428 -0.295662E-04 0.124E-02 0.11 1.0 T 7 -159.3455635 -0.206640E-04 0.506E-03 0.11 1.9 T 8 -159.3455666 -0.312859E-05 0.246E-03 0.11 4.0 T 9 -159.3455673 -0.686016E-06 0.961E-04 0.11 10.2 T 10 -159.3455674 -0.919757E-07 0.472E-04 0.11 20.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.049 sec * total energy : -157.2157594 Eh change -0.2313590E-04 Eh gradient norm : 0.0025541 Eh/α predicted -0.1784461E-04 ( -22.87%) displ. norm : 0.1624239 α lambda -0.2914065E-04 maximum displ.: 0.0948363 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -159.3480672 -0.159348E+03 0.196E-02 0.11 0.0 T 2 -159.3480328 0.344410E-04 0.201E-02 0.11 1.0 T 3 -159.3479667 0.661444E-04 0.266E-02 0.10 1.0 T 4 -159.3480138 -0.471475E-04 0.213E-02 0.12 1.0 T 5 -159.3480694 -0.555890E-04 0.537E-03 0.11 1.8 T 6 -159.3480705 -0.107946E-05 0.171E-03 0.11 5.8 T 7 -159.3480708 -0.296910E-06 0.963E-04 0.11 10.2 T 8 -159.3480709 -0.925286E-07 0.331E-04 0.11 29.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.049 sec * total energy : -157.2157808 Eh change -0.2138103E-04 Eh gradient norm : 0.0015754 Eh/α predicted -0.1495792E-04 ( -30.04%) displ. norm : 0.4989921 α lambda -0.2685716E-04 maximum displ.: 0.3120450 α in ANC's #2, #1, #5, ... * RMSD in coord.: 0.7676891 α energy gain -0.9158885E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9455515873690531E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010065 0.010117 0.010155 0.010230 0.010414 0.010501 0.010619 0.010669 0.010881 0.010961 0.011024 Highest eigenvalues 2.162012 2.167209 2.178208 2.226034 2.226046 2.240368 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -159.3488071 -0.159349E+03 0.569E-02 0.11 0.0 T 2 -159.3486900 0.117151E-03 0.515E-02 0.11 1.0 T 3 -159.3483391 0.350867E-03 0.626E-02 0.09 1.0 T 4 -159.3481642 0.174881E-03 0.676E-02 0.15 1.0 T 5 -159.3487941 -0.629900E-03 0.162E-02 0.11 1.0 T 6 -159.3488101 -0.160023E-04 0.977E-03 0.11 1.0 T 7 -159.3488249 -0.147763E-04 0.317E-03 0.11 3.1 T 8 -159.3488260 -0.114933E-05 0.149E-03 0.11 6.6 T 9 -159.3488262 -0.199894E-06 0.704E-04 0.11 14.0 T 10 -159.3488263 -0.690190E-07 0.256E-04 0.11 38.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.048 sec * total energy : -157.2158040 Eh change -0.2318524E-04 Eh gradient norm : 0.0017930 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0375230 α lambda -0.1407396E-04 maximum displ.: 0.0157585 α in ANC's #18, #4, #11, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -159.3492071 -0.159349E+03 0.939E-03 0.11 0.0 T 2 -159.3491775 0.296332E-04 0.162E-02 0.12 1.0 T 3 -159.3492030 -0.255050E-04 0.714E-03 0.11 1.4 T 4 -159.3491976 0.530751E-05 0.109E-02 0.11 1.0 T 5 -159.3492089 -0.112100E-04 0.240E-03 0.11 4.1 T 6 -159.3492090 -0.101250E-06 0.545E-04 0.11 18.1 T 7 -159.3492090 -0.638602E-08 0.375E-04 0.11 26.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.049 sec * total energy : -157.2158176 Eh change -0.1367622E-04 Eh gradient norm : 0.0006056 Eh/α predicted -0.7066111E-05 ( -48.33%) displ. norm : 0.0680177 α lambda -0.1172427E-04 maximum displ.: 0.0290903 α in ANC's #4, #18, #11, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -159.3494496 -0.159349E+03 0.125E-02 0.11 0.0 T 2 -159.3494475 0.206437E-05 0.134E-02 0.11 1.0 T 3 -159.3494497 -0.216794E-05 0.902E-03 0.11 1.1 T 4 -159.3494459 0.376541E-05 0.708E-03 0.11 1.4 T 5 -159.3494442 0.173393E-05 0.601E-03 0.11 1.6 T 6 -159.3494504 -0.621176E-05 0.929E-04 0.11 10.6 T 7 -159.3494504 -0.543010E-07 0.417E-04 0.11 23.6 T 8 -159.3494504 -0.467145E-08 0.227E-04 0.11 43.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.050 sec * total energy : -157.2158305 Eh change -0.1287556E-04 Eh gradient norm : 0.0012074 Eh/α predicted -0.5893850E-05 ( -54.22%) displ. norm : 0.1353076 α lambda -0.1748927E-04 maximum displ.: 0.0598982 α in ANC's #4, #18, #1, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -159.3494492 -0.159349E+03 0.231E-02 0.11 0.0 T 2 -159.3494403 0.887873E-05 0.251E-02 0.11 1.0 T 3 -159.3494452 -0.490104E-05 0.168E-02 0.11 1.0 T 4 -159.3493729 0.723565E-04 0.224E-02 0.10 1.0 T 5 -159.3494406 -0.676819E-04 0.901E-03 0.11 1.1 T 6 -159.3494519 -0.113361E-04 0.141E-03 0.11 7.0 T 7 -159.3494519 -0.355547E-07 0.942E-04 0.11 10.5 T 8 -159.3494520 -0.686504E-07 0.577E-04 0.11 17.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.049 sec * total energy : -157.2158394 Eh change -0.8881651E-05 Eh gradient norm : 0.0020524 Eh/α predicted -0.8816245E-05 ( -0.74%) displ. norm : 0.0690151 α lambda -0.1865057E-04 maximum displ.: 0.0335877 α in ANC's #4, #1, #18, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -159.3493380 -0.159349E+03 0.126E-02 0.11 0.0 T 2 -159.3493073 0.306996E-04 0.180E-02 0.10 1.0 T 3 -159.3493142 -0.686463E-05 0.134E-02 0.12 1.0 T 4 -159.3493240 -0.979338E-05 0.138E-02 0.10 1.0 T 5 -159.3493391 -0.151622E-04 0.366E-03 0.11 2.7 T 6 -159.3493399 -0.783577E-06 0.139E-03 0.11 7.1 T 7 -159.3493400 -0.919754E-07 0.547E-04 0.11 18.0 T 8 -159.3493400 -0.322212E-07 0.260E-04 0.11 37.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.051 sec * total energy : -157.2158502 Eh change -0.1078767E-04 Eh gradient norm : 0.0011272 Eh/α predicted -0.9370949E-05 ( -13.13%) displ. norm : 0.0438925 α lambda -0.6924399E-05 maximum displ.: 0.0251032 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -159.3494012 -0.159349E+03 0.763E-03 0.11 0.0 T 2 -159.3494001 0.103536E-05 0.667E-03 0.11 1.5 T 3 -159.3493946 0.554019E-05 0.752E-03 0.11 1.3 T 4 -159.3493840 0.105396E-04 0.106E-02 0.10 1.0 T 5 -159.3494013 -0.172388E-04 0.910E-04 0.11 10.8 T 6 -159.3494013 -0.578395E-07 0.480E-04 0.11 20.5 T 7 -159.3494014 -0.759096E-08 0.186E-04 0.11 53.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.050 sec * total energy : -157.2158580 Eh change -0.7854385E-05 Eh gradient norm : 0.0006352 Eh/α predicted -0.3465960E-05 ( -55.87%) displ. norm : 0.0785422 α lambda -0.9526145E-05 maximum displ.: 0.0437369 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -159.3493333 -0.159349E+03 0.129E-02 0.11 0.0 T 2 -159.3493294 0.385434E-05 0.107E-02 0.11 1.0 T 3 -159.3493008 0.285790E-04 0.158E-02 0.10 1.0 T 4 -159.3493018 -0.933398E-06 0.151E-02 0.12 1.0 T 5 -159.3493337 -0.319088E-04 0.175E-03 0.11 5.6 T 6 -159.3493337 -0.324704E-07 0.810E-04 0.11 12.2 T 7 -159.3493338 -0.340923E-07 0.291E-04 0.11 33.8 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.050 sec * total energy : -157.2158685 Eh change -0.1051814E-04 Eh gradient norm : 0.0008936 Eh/α predicted -0.4779135E-05 ( -54.56%) displ. norm : 0.1130774 α lambda -0.8107595E-05 maximum displ.: 0.0658833 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -159.3491782 -0.159349E+03 0.156E-02 0.11 0.0 T 2 -159.3491661 0.121125E-04 0.153E-02 0.11 1.0 T 3 -159.3491271 0.390536E-04 0.191E-02 0.10 1.0 T 4 -159.3491394 -0.122885E-04 0.177E-02 0.12 1.0 T 5 -159.3491790 -0.396404E-04 0.266E-03 0.11 3.7 T 6 -159.3491791 -0.130164E-06 0.120E-03 0.11 8.2 T 7 -159.3491793 -0.140197E-06 0.550E-04 0.11 17.9 T 8 -159.3491793 -0.267946E-07 0.437E-04 0.11 22.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.049 sec * total energy : -157.2158786 Eh change -0.1000709E-04 Eh gradient norm : 0.0011433 Eh/α predicted -0.4077042E-05 ( -59.26%) displ. norm : 0.1424212 α lambda -0.9091697E-05 maximum displ.: 0.0842785 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -159.3491654 -0.159349E+03 0.185E-02 0.11 0.0 T 2 -159.3491299 0.355038E-04 0.210E-02 0.12 1.0 T 3 -159.3490816 0.483132E-04 0.237E-02 0.10 1.0 T 4 -159.3491318 -0.501456E-04 0.185E-02 0.12 1.0 T 5 -159.3491673 -0.355821E-04 0.362E-03 0.11 2.7 T 6 -159.3491678 -0.414778E-06 0.158E-03 0.11 6.2 T 7 -159.3491680 -0.268711E-06 0.753E-04 0.11 13.1 T 8 -159.3491681 -0.563464E-07 0.502E-04 0.11 19.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.050 sec * total energy : -157.2158900 Eh change -0.1140078E-04 Eh gradient norm : 0.0008503 Eh/α predicted -0.4591653E-05 ( -59.73%) displ. norm : 0.1549379 α lambda -0.8994017E-05 maximum displ.: 0.0935510 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -159.3491952 -0.159349E+03 0.194E-02 0.11 0.0 T 2 -159.3491808 0.143436E-04 0.179E-02 0.11 1.0 T 3 -159.3491146 0.662251E-04 0.239E-02 0.10 1.0 T 4 -159.3491307 -0.160735E-04 0.224E-02 0.12 1.0 T 5 -159.3491960 -0.653438E-04 0.333E-03 0.11 3.0 T 6 -159.3491964 -0.328455E-06 0.158E-03 0.11 6.2 T 7 -159.3491966 -0.265444E-06 0.737E-04 0.11 13.4 T 8 -159.3491967 -0.513108E-07 0.491E-04 0.11 20.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.050 sec * total energy : -157.2159010 Eh change -0.1107767E-04 Eh gradient norm : 0.0004450 Eh/α predicted -0.4546621E-05 ( -58.96%) displ. norm : 0.1491263 α lambda -0.7860282E-05 maximum displ.: 0.0923223 α in ANC's #4, #1, #8, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -159.3492529 -0.159349E+03 0.183E-02 0.11 0.0 T 2 -159.3492511 0.188179E-05 0.143E-02 0.11 1.0 T 3 -159.3492331 0.179835E-04 0.161E-02 0.10 1.0 T 4 -159.3491584 0.747136E-04 0.239E-02 0.12 1.0 T 5 -159.3492533 -0.949066E-04 0.186E-03 0.11 5.3 T 6 -159.3492534 -0.154116E-06 0.116E-03 0.11 8.5 T 7 -159.3492536 -0.156414E-06 0.528E-04 0.11 18.7 T 8 -159.3492536 -0.201231E-07 0.346E-04 0.11 28.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.050 sec * total energy : -157.2159107 Eh change -0.9714927E-05 Eh gradient norm : 0.0004998 Eh/α predicted -0.3971455E-05 ( -59.12%) displ. norm : 0.1340317 α lambda -0.7057641E-05 maximum displ.: 0.0850546 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -159.3493444 -0.159349E+03 0.164E-02 0.11 0.0 T 2 -159.3493433 0.110479E-05 0.120E-02 0.11 1.0 T 3 -159.3493270 0.163699E-04 0.155E-02 0.11 1.0 T 4 -159.3492706 0.563169E-04 0.210E-02 0.10 1.0 T 5 -159.3493446 -0.739957E-04 0.217E-03 0.11 4.5 T 6 -159.3493449 -0.221658E-06 0.668E-04 0.11 14.7 T 7 -159.3493449 -0.897685E-08 0.294E-04 0.11 33.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.050 sec * total energy : -157.2159197 Eh change -0.9000372E-05 Eh gradient norm : 0.0006293 Eh/α predicted -0.3557509E-05 ( -60.47%) displ. norm : 0.1277873 α lambda -0.7039424E-05 maximum displ.: 0.0823410 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -159.3493609 -0.159349E+03 0.156E-02 0.11 0.0 T 2 -159.3493457 0.151928E-04 0.145E-02 0.10 1.0 T 3 -159.3492899 0.558374E-04 0.216E-02 0.12 1.0 T 4 -159.3493400 -0.501724E-04 0.151E-02 0.10 1.0 T 5 -159.3493614 -0.213618E-04 0.289E-03 0.11 3.4 T 6 -159.3493618 -0.437209E-06 0.947E-04 0.11 10.4 T 7 -159.3493619 -0.794797E-07 0.559E-04 0.11 17.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.050 sec * total energy : -157.2159289 Eh change -0.9164530E-05 Eh gradient norm : 0.0005539 Eh/α predicted -0.3545840E-05 ( -61.31%) displ. norm : 0.1330103 α lambda -0.7269674E-05 maximum displ.: 0.0866095 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -159.3493355 -0.159349E+03 0.160E-02 0.11 0.0 T 2 -159.3493196 0.159619E-04 0.147E-02 0.10 1.0 T 3 -159.3492534 0.661221E-04 0.232E-02 0.12 1.0 T 4 -159.3493218 -0.683396E-04 0.140E-02 0.10 1.0 T 5 -159.3493361 -0.143326E-04 0.303E-03 0.11 3.2 T 6 -159.3493366 -0.478973E-06 0.921E-04 0.11 10.7 T 7 -159.3493366 -0.470895E-07 0.389E-04 0.11 25.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.051 sec * total energy : -157.2159381 Eh change -0.9214172E-05 Eh gradient norm : 0.0003635 Eh/α predicted -0.3664037E-05 ( -60.23%) displ. norm : 0.1229848 α lambda -0.6001592E-05 maximum displ.: 0.0816300 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -159.3493129 -0.159349E+03 0.146E-02 0.11 0.0 T 2 -159.3493049 0.802282E-05 0.118E-02 0.11 1.0 T 3 -159.3492393 0.655640E-04 0.219E-02 0.12 1.0 T 4 -159.3492938 -0.544380E-04 0.130E-02 0.10 1.0 T 5 -159.3493131 -0.193260E-04 0.273E-03 0.11 3.6 T 6 -159.3493136 -0.481670E-06 0.102E-03 0.11 9.6 T 7 -159.3493137 -0.112680E-06 0.482E-04 0.11 20.4 T 8 -159.3493137 -0.151437E-07 0.299E-04 0.11 33.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.049 sec * total energy : -157.2159456 Eh change -0.7498982E-05 Eh gradient norm : 0.0002748 Eh/α predicted -0.3024168E-05 ( -59.67%) displ. norm : 0.0998709 α lambda -0.4531723E-05 maximum displ.: 0.0677004 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -159.3493048 -0.159349E+03 0.117E-02 0.11 0.0 T 2 -159.3493029 0.183123E-05 0.859E-03 0.11 1.1 T 3 -159.3492775 0.254779E-04 0.149E-02 0.11 1.0 T 4 -159.3492827 -0.522262E-05 0.123E-02 0.10 1.0 T 5 -159.3493047 -0.219658E-04 0.234E-03 0.11 4.2 T 6 -159.3493051 -0.415087E-06 0.682E-04 0.11 14.4 T 7 -159.3493051 -0.331445E-07 0.330E-04 0.11 29.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.050 sec * total energy : -157.2159514 Eh change -0.5748915E-05 Eh gradient norm : 0.0003030 Eh/α predicted -0.2279257E-05 ( -60.35%) displ. norm : 0.0885850 α lambda -0.4207454E-05 maximum displ.: 0.0605497 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -159.3493311 -0.159349E+03 0.105E-02 0.11 0.0 T 2 -159.3493310 0.149532E-06 0.736E-03 0.11 1.3 T 3 -159.3493298 0.115173E-05 0.854E-03 0.11 1.2 T 4 -159.3493296 0.217655E-06 0.374E-03 0.11 2.6 T 5 -159.3493306 -0.948210E-06 0.210E-03 0.11 4.7 T 6 -159.3493312 -0.681555E-06 0.569E-04 0.11 17.3 T 7 -159.3493313 -0.280830E-07 0.270E-04 0.11 36.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.050 sec * total energy : -157.2159570 Eh change -0.5607857E-05 Eh gradient norm : 0.0003076 Eh/α predicted -0.2114217E-05 ( -62.30%) displ. norm : 0.1040093 α lambda -0.5260648E-05 maximum displ.: 0.0703578 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -159.3493270 -0.159349E+03 0.123E-02 0.11 0.0 T 2 -159.3493256 0.134544E-05 0.968E-03 0.11 1.0 T 3 -159.3493121 0.134903E-04 0.128E-02 0.10 1.0 T 4 -159.3492856 0.264895E-04 0.160E-02 0.12 1.0 T 5 -159.3493271 -0.414872E-04 0.114E-03 0.11 8.7 T 6 -159.3493271 -0.238872E-07 0.456E-04 0.11 21.6 T 7 -159.3493272 -0.763694E-08 0.271E-04 0.11 36.4 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.050 sec * total energy : -157.2159641 Eh change -0.7139588E-05 Eh gradient norm : 0.0003162 Eh/α predicted -0.2645096E-05 ( -62.95%) displ. norm : 0.1483871 α lambda -0.7535145E-05 maximum displ.: 0.0991589 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -159.3492833 -0.159349E+03 0.178E-02 0.11 0.0 T 2 -159.3492699 0.134475E-04 0.162E-02 0.11 1.0 T 3 -159.3492043 0.655759E-04 0.237E-02 0.10 1.0 T 4 -159.3492356 -0.312805E-04 0.201E-02 0.12 1.0 T 5 -159.3492838 -0.482231E-04 0.229E-03 0.11 4.3 T 6 -159.3492842 -0.379905E-06 0.101E-03 0.11 9.8 T 7 -159.3492843 -0.109809E-06 0.494E-04 0.11 20.0 T 8 -159.3492843 -0.181148E-07 0.278E-04 0.11 35.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.049 sec * total energy : -157.2159740 Eh change -0.9897294E-05 Eh gradient norm : 0.0003577 Eh/α predicted -0.3808741E-05 ( -61.52%) displ. norm : 0.1949472 α lambda -0.9035471E-05 maximum displ.: 0.1294429 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -159.3492064 -0.159349E+03 0.234E-02 0.11 0.0 T 2 -159.3491544 0.520260E-04 0.249E-02 0.12 1.0 T 3 -159.3490434 0.110948E-03 0.330E-02 0.09 1.0 T 4 -159.3491572 -0.113745E-03 0.240E-02 0.12 1.0 T 5 -159.3492086 -0.514022E-04 0.335E-03 0.11 2.9 T 6 -159.3492094 -0.822421E-06 0.175E-03 0.11 5.6 T 7 -159.3492098 -0.418505E-06 0.693E-04 0.11 14.2 T 8 -159.3492098 -0.329301E-07 0.425E-04 0.11 23.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.049 sec * total energy : -157.2159855 Eh change -0.1145082E-04 Eh gradient norm : 0.0003447 Eh/α predicted -0.4597424E-05 ( -59.85%) displ. norm : 0.2294164 α lambda -0.9262741E-05 maximum displ.: 0.1521615 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -159.3491085 -0.159349E+03 0.273E-02 0.11 0.0 T 2 -159.3490347 0.737913E-04 0.296E-02 0.12 1.0 T 3 -159.3488845 0.150195E-03 0.386E-02 0.09 1.0 T 4 -159.3490466 -0.162043E-03 0.276E-02 0.12 1.0 T 5 -159.3491112 -0.646380E-04 0.424E-03 0.11 2.3 T 6 -159.3491124 -0.115065E-05 0.227E-03 0.11 4.3 T 7 -159.3491131 -0.769295E-06 0.664E-04 0.11 14.8 T 8 -159.3491131 0.875684E-08 0.641E-04 0.11 15.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.050 sec * total energy : -157.2159969 Eh change -0.1143108E-04 Eh gradient norm : 0.0003668 Eh/α predicted -0.4742743E-05 ( -58.51%) displ. norm : 0.2363246 α lambda -0.8415677E-05 maximum displ.: 0.1572779 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -159.3490824 -0.159349E+03 0.281E-02 0.11 0.0 T 2 -159.3489882 0.942168E-04 0.324E-02 0.12 1.0 T 3 -159.3488600 0.128200E-03 0.386E-02 0.09 1.0 T 4 -159.3490241 -0.164117E-03 0.279E-02 0.12 1.0 T 5 -159.3490863 -0.621761E-04 0.448E-03 0.11 2.2 T 6 -159.3490874 -0.112606E-05 0.234E-03 0.11 4.2 T 7 -159.3490882 -0.803068E-06 0.652E-04 0.11 15.1 T 8 -159.3490882 0.117980E-07 0.633E-04 0.11 15.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.048 sec * total energy : -157.2160073 Eh change -0.1038845E-04 Eh gradient norm : 0.0003480 Eh/α predicted -0.4313631E-05 ( -58.48%) displ. norm : 0.2406553 α lambda -0.8026010E-05 maximum displ.: 0.1606532 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -159.3491103 -0.159349E+03 0.282E-02 0.11 0.0 T 2 -159.3490276 0.826653E-04 0.322E-02 0.12 1.0 T 3 -159.3489028 0.124766E-03 0.376E-02 0.09 1.0 T 4 -159.3490422 -0.139374E-03 0.283E-02 0.12 1.0 T 5 -159.3491137 -0.715166E-04 0.460E-03 0.11 2.1 T 6 -159.3491147 -0.926314E-06 0.228E-03 0.11 4.3 T 7 -159.3491154 -0.710563E-06 0.690E-04 0.11 14.3 T 8 -159.3491154 0.345253E-08 0.600E-04 0.11 16.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.049 sec * total energy : -157.2160171 Eh change -0.9766059E-05 Eh gradient norm : 0.0003305 Eh/α predicted -0.4118520E-05 ( -57.83%) displ. norm : 0.2185906 α lambda -0.7180665E-05 maximum displ.: 0.1460142 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -159.3492156 -0.159349E+03 0.254E-02 0.11 0.0 T 2 -159.3491549 0.606220E-04 0.294E-02 0.12 1.0 T 3 -159.3490696 0.853510E-04 0.319E-02 0.10 1.0 T 4 -159.3491526 -0.830094E-04 0.254E-02 0.12 1.0 T 5 -159.3492184 -0.658442E-04 0.406E-03 0.11 2.4 T 6 -159.3492189 -0.446492E-06 0.185E-03 0.11 5.3 T 7 -159.3492193 -0.434002E-06 0.551E-04 0.11 17.9 T 8 -159.3492193 -0.768355E-08 0.408E-04 0.11 24.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.051 sec * total energy : -157.2160256 Eh change -0.8580767E-05 Eh gradient norm : 0.0003248 Eh/α predicted -0.3671202E-05 ( -57.22%) displ. norm : 0.1908387 α lambda -0.6270627E-05 maximum displ.: 0.1263508 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -159.3493404 -0.159349E+03 0.215E-02 0.11 0.0 T 2 -159.3493069 0.334387E-04 0.255E-02 0.11 1.0 T 3 -159.3492673 0.396638E-04 0.234E-02 0.10 1.0 T 4 -159.3492788 -0.115275E-04 0.226E-02 0.12 1.0 T 5 -159.3493423 -0.635459E-04 0.362E-03 0.11 2.7 T 6 -159.3493425 -0.151549E-06 0.147E-03 0.11 6.7 T 7 -159.3493427 -0.209218E-06 0.599E-04 0.11 16.4 T 8 -159.3493427 -0.253369E-07 0.437E-04 0.11 22.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.049 sec * total energy : -157.2160329 Eh change -0.7304987E-05 Eh gradient norm : 0.0002867 Eh/α predicted -0.3186944E-05 ( -56.37%) displ. norm : 0.1590130 α lambda -0.4876595E-05 maximum displ.: 0.1031067 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -159.3493384 -0.159349E+03 0.180E-02 0.11 0.0 T 2 -159.3493269 0.114982E-04 0.213E-02 0.11 1.0 T 3 -159.3493173 0.959230E-05 0.144E-02 0.10 1.0 T 4 -159.3492627 0.545425E-04 0.222E-02 0.12 1.0 T 5 -159.3493390 -0.762448E-04 0.348E-03 0.11 2.8 T 6 -159.3493394 -0.479864E-06 0.122E-03 0.11 8.1 T 7 -159.3493396 -0.178299E-06 0.603E-04 0.11 16.3 T 8 -159.3493397 -0.343673E-07 0.284E-04 0.11 34.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.049 sec * total energy : -157.2160385 Eh change -0.5530546E-05 Eh gradient norm : 0.0002796 Eh/α predicted -0.2467653E-05 ( -55.38%) displ. norm : 0.1280975 α lambda -0.3410517E-05 maximum displ.: 0.0808652 α in ANC's #4, #1, #3, ... * RMSD in coord.: 0.3039034 α energy gain -0.2577038E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9345807966153641E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010062 0.010101 0.010143 0.010218 0.010399 0.010503 0.010576 0.010627 0.010823 0.010927 0.010996 Highest eigenvalues 2.162611 2.165922 2.179220 2.225120 2.226455 2.241968 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -159.3493246 -0.159349E+03 0.145E-02 0.11 0.0 T 2 -159.3493217 0.288005E-05 0.173E-02 0.11 1.0 T 3 -159.3493214 0.343265E-06 0.849E-03 0.11 1.2 T 4 -159.3492647 0.566290E-04 0.190E-02 0.12 1.0 T 5 -159.3493243 -0.595880E-04 0.325E-03 0.11 3.0 T 6 -159.3493251 -0.790138E-06 0.867E-04 0.11 11.4 T 7 -159.3493252 -0.814121E-07 0.476E-04 0.11 20.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.051 sec * total energy : -157.2160421 Eh change -0.3660399E-05 Eh gradient norm : 0.0002489 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0113385 α lambda -0.6613620E-07 maximum displ.: 0.0053511 α in ANC's #16, #3, #21, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 93 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0544515 Eh -34.1688 kcal/mol total RMSD : 1.4845578 a0 0.7856 Å total power (kW/mol): -1.5372299 (step) -9.1588 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 15.609 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.458 sec ( 2.937%) ANC generation ... 0 min, 0.038 sec ( 0.243%) coordinate transformation ... 0 min, 0.006 sec ( 0.040%) single point calculation ... 0 min, 14.980 sec ( 95.968%) optimization log ... 0 min, 0.035 sec ( 0.222%) hessian update ... 0 min, 0.005 sec ( 0.035%) rational function ... 0 min, 0.026 sec ( 0.164%) ================ final structure: ================ 103 xtb: 6.5.1 (b24c23e) N -3.43124735304319 0.23284135150904 5.02674187476160 Mo -3.85926859914841 2.07831396431574 5.31643363058532 N -5.22527213172274 2.08426905685490 6.67712766668328 C -4.83107728433292 2.22716780839554 8.06724387362553 C -3.61312075427111 1.32951231053617 8.26680063569109 N -2.68889157199840 1.57217300445041 7.14608720770338 C -1.89622013910351 0.36469994575894 6.86988879833065 C -2.74721743564166 -0.57399501602680 6.02542629380257 C -1.79293256809394 2.69392067482194 7.45792413026494 C -1.39184220685906 3.33535429091068 6.13486892132635 N -2.62428553628907 3.58008776577287 5.38346745613318 H -2.10510812959382 -1.33285044953178 5.56459951130009 H -3.48987776519479 -1.10793998189683 6.64132262137816 H -1.01393828860283 0.65083951567035 6.28731639367523 H -1.56159576905401 -0.11250466783781 7.79926682957791 H -0.85409879211531 4.26901980662444 6.33735045026308 H -0.70843228941106 2.68617701975269 5.56390064949165 H -2.34378597713536 3.43845367307164 8.04232878131199 H -0.92244275283703 2.36494721075693 8.03859029703397 H -5.63295424513564 1.91149814988952 8.74449861833417 H -4.59281606850274 3.27754666699054 8.30263118212174 H -3.95043384646508 0.28961150640158 8.23011116361840 H -3.12317992576772 1.50597820553847 9.23118593155716 C -3.66423831650283 -0.50927822695341 3.80433635084059 C -2.41746491746456 -0.52581360639104 2.89690211312833 C -2.05845860375306 0.88123662457753 2.42024927071149 O -3.03231406597721 1.42474467024472 1.54323942401973 C -3.09475828988083 0.96118075126709 0.25290529657377 C -2.17389219081074 0.12217311419097 -0.37877393249486 C -2.39021147614064 -0.21464060375376 -1.70755200705116 N -3.40993326557622 0.19822874231870 -2.43649028969044 C -4.31271346546478 1.00610692311334 -1.85984725677499 C -5.41936138455583 1.48032207120513 -2.59519383933247 C -6.34776195024653 2.32423883192896 -1.98009109807291 C -6.20258961370367 2.67708835316095 -0.66545782796546 N -5.13871396916859 2.22291221692472 0.05357228936416 C -4.18842151400988 1.40649280619626 -0.50072647752005 C -2.61704276506005 4.95406172321191 4.89426685771098 C -3.86963775484364 5.36528082654535 4.12457728648838 C -3.75614843120682 5.06499891714584 2.62618877050167 O -5.02634632302529 5.11130154697085 1.98610762757038 C -5.64022407256829 6.29575388144196 1.75936800268036 C -5.07216932996940 7.54817001227833 1.85375152396938 C -5.85366922466486 8.67422273776830 1.55618397788227 N -7.10853987481993 8.63650254415691 1.20082306811613 C -7.70027104641585 7.42960223838490 1.10552296619092 C -9.05948201320485 7.34360650350594 0.73373025921562 C -9.64765212654643 6.10767407416275 0.65107013845481 C -8.87631868758660 4.97317013917893 0.93863850045287 N -7.61358004821285 5.00918992649187 1.28881728829730 C -7.01346571297106 6.21548952372229 1.37365046627352 C -6.65257553538259 2.07381299701429 6.45577098767392 C -7.22986198469800 3.48543598899703 6.23945751526389 C -8.59324314593252 3.43467044662181 5.55515446164837 O -8.42801890007159 2.73963607609577 4.32295661871904 C -9.50282248913808 2.50111675009347 3.54833063982903 C -10.77206369679099 3.00545830213865 3.75133883559949 C -11.78646465758986 2.68832323811704 2.83871936187410 N -11.63156684185939 1.92450893083296 1.79057694983267 C -10.41248146103115 1.39234032581982 1.57402821108442 C -10.21305503530837 0.54142991623217 0.46534802233319 C -8.97064497378551 -0.00402801031110 0.25942249520370 C -7.94069459341690 0.31277801831002 1.15153703257443 N -8.08579337987126 1.10374965780666 2.19026593633087 C -9.29955638919893 1.64772058374664 2.41991167400200 H -3.95276655053453 -1.54441480744222 4.03244354120645 H -4.48566780635515 -0.03813474617848 3.25491286977333 H -1.56257479267279 -0.93948930211883 3.43350678971982 H -2.62393474064608 -1.16338716911539 2.03653979878302 H -1.06788552086469 0.90163553220851 1.95373324023873 H -2.06947395501356 1.57738893100240 3.28215687604881 H -1.30791467411439 -0.26385399575014 0.13013722415421 H -1.69346216707144 -0.86300660378166 -2.22115831811332 H -5.52189052726209 1.18402821349604 -3.62421490016391 H -7.18958609503037 2.69793884270832 -2.53989039047145 H -6.87923316885266 3.32505871576658 -0.13400296875367 H -1.73860558685278 5.11311328198239 4.24761718977303 H -2.51648490636282 5.62693449982218 5.76062689256040 H -4.04635905496048 6.43271631382526 4.26549647805824 H -4.72697562527623 4.82012910775321 4.53633372769979 H -3.41639801388979 4.03445482474593 2.47611659220854 H -3.05163308261249 5.74615566889750 2.13886658451100 H -4.04352836945314 7.68964503638899 2.13995294886815 H -5.41582182494209 9.66145938312508 1.62005236308517 H -9.59630803547231 8.25539967068298 0.52429897612943 H -10.68217860747298 5.99270216124062 0.37005562736808 H -9.31427927350778 3.98390246531807 0.88113471654915 H -7.17077508067302 1.59578644198719 7.29727047608712 H -6.85343496570104 1.48263462592994 5.55478062456875 H -6.53452258161031 4.03818446603332 5.60008222846014 H -7.33221825195667 4.01494010839052 7.18657348761588 H -8.95934116862776 4.45145046032776 5.36725446031898 H -9.31884047695960 2.90203906135877 6.18165464366820 H -11.00159332249612 3.64380163777815 4.58772842224815 H -12.78091312028591 3.08990750395971 2.98113623153125 H -11.04845265378231 0.34097842587515 -0.18643460013941 H -8.77708006853969 -0.66266760910542 -0.57167894698125 H -6.94968036522755 -0.10054909781782 1.01408972954362 N -4.90763171110229 2.34712382322695 3.96302426825091 N -5.73021595042396 2.49553169984265 2.95802296717436 H -6.54557987839748 1.85560890519701 2.88735259699149 H -5.08142972147164 2.42583611126355 1.05014546705227 H -5.99091235479383 3.45739511389823 2.72366867432100 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9165 N1-C8=1.4547 N1-C24=1.4489 Mo2-N1=1.9165 Mo2-N3=1.9281 Mo2-N6=2.2302 Mo2-N11=1.9455 Mo2-N99=1.7329 N3-Mo2=1.9281 N3-C4=1.4520 N3-C52=1.4444 C4-N3=1.4520 C4-C5=1.5261 C4-H20=1.0961 C4-H21=1.1025 C5-C4=1.5261 C5-N6=1.4728 C5-H22=1.0939 C5-H23=1.0960 N6-Mo2=2.2302 N6-C5=1.4728 N6-C7=1.4706 N6-C9=1.4691 C7-N6=1.4706 C7-C8=1.5226 C7-H14=1.0953 C7-H15=1.0970 C8-N1=1.4547 C8-C7=1.5226 C8-H12=1.0957 C8-H13=1.1027 C9-N6=1.4691 C9-C10=1.5241 C9-H18=1.0951 C9-H19=1.0969 C10-C9=1.5241 C10-N11=1.4640 C10-H16=1.0963 C10-H17=1.1020 N11-Mo2=1.9455 N11-C10=1.4640 N11-C38=1.4585 H12-C8=1.0957 H13-C8=1.1027 H14-C7=1.0953 H15-C7=1.0970 H16-C10=1.0963 H17-C10=1.1020 H18-C9=1.0951 H19-C9=1.0969 H20-C4=1.0961 H21-C4=1.1025 H22-C5=1.0939 H23-C5=1.0960 C24-N1=1.4489 C24-C25=1.5421 C24-H66=1.0985 C24-H67=1.0948 C25-C24=1.5421 C25-C26=1.5284 C25-H68=1.0908 C25-H69=1.0906 C26-C25=1.5284 C26-O27=1.4188 C26-H70=1.0951 C26-H71=1.1080 O27-C26=1.4188 O27-C28=1.3725 C28-O27=1.3725 C28-C29=1.3968 C28-C37=1.4008 C29-C28=1.3968 C29-C30=1.3878 C29-H72=1.0761 C30-C29=1.3878 C30-N31=1.3197 C30-H73=1.0815 N31-C30=1.3197 N31-C32=1.3417 C32-N31=1.3417 C32-C33=1.4108 C32-C37=1.4223 C33-C32=1.4108 C33-C34=1.3973 C33-H74=1.0757 C34-C33=1.3973 C34-C35=1.3689 C34-H75=1.0778 C35-C34=1.3689 C35-N36=1.3620 C35-H76=1.0771 N36-C35=1.3620 N36-C37=1.3700 N36-H102=1.0186 C37-C28=1.4008 C37-C32=1.4223 C37-N36=1.3700 C38-N11=1.4585 C38-C39=1.5266 C38-H77=1.1023 C38-H78=1.1016 C39-C38=1.5266 C39-C40=1.5324 C39-H79=1.0911 C39-H80=1.0962 C40-C39=1.5324 C40-O41=1.4231 C40-H81=1.0954 C40-H82=1.0944 O41-C40=1.4231 O41-C42=1.3532 C42-O41=1.3532 C42-C43=1.3785 C42-C51=1.4286 C43-C42=1.3785 C43-C44=1.4026 C43-H83=1.0770 C44-C43=1.4026 C44-N45=1.3048 C44-H84=1.0819 N45-C44=1.3048 N45-C46=1.3475 C46-N45=1.3475 C46-C47=1.4118 C46-C51=1.4204 C47-C46=1.4118 C47-C48=1.3712 C47-H85=1.0786 C48-C47=1.3712 C48-C49=1.4017 C48-H86=1.0782 C49-C48=1.4017 C49-N50=1.3109 C49-H87=1.0834 N50-C49=1.3109 N50-C51=1.3500 C51-C42=1.4286 C51-C46=1.4204 C51-N50=1.3500 C52-N3=1.4444 C52-C53=1.5404 C52-H88=1.0978 C52-H89=1.0962 C53-C52=1.5404 C53-C54=1.5263 C53-H90=1.0945 C53-H91=1.0899 C54-C53=1.5263 C54-O55=1.4243 C54-H92=1.0969 C54-H93=1.0967 O55-C54=1.4243 O55-C56=1.3462 C56-O55=1.3462 C56-C57=1.3808 C56-C65=1.4293 C57-C56=1.3808 C57-C58=1.4009 C57-H94=1.0769 C58-C57=1.4009 C58-N59=1.3061 C58-H95=1.0819 N59-C58=1.3061 N59-C60=1.3477 C60-N59=1.3477 C60-C61=1.4117 C60-C65=1.4210 C61-C60=1.4117 C61-C62=1.3724 C61-H96=1.0784 C62-C61=1.3724 C62-C63=1.3989 C62-H97=1.0780 C63-C62=1.3989 C63-N64=1.3136 C63-H98=1.0825 N64-C63=1.3136 N64-C65=1.3498 C65-C56=1.4293 C65-C60=1.4210 C65-N64=1.3498 H66-C24=1.0985 H67-C24=1.0948 H68-C25=1.0908 H69-C25=1.0906 H70-C26=1.0951 H71-C26=1.1080 H72-C29=1.0761 H73-C30=1.0815 H74-C33=1.0757 H75-C34=1.0778 H76-C35=1.0771 H77-C38=1.1023 H78-C38=1.1016 H79-C39=1.0911 H80-C39=1.0962 H81-C40=1.0954 H82-C40=1.0944 H83-C43=1.0770 H84-C44=1.0819 H85-C47=1.0786 H86-C48=1.0782 H87-C49=1.0834 H88-C52=1.0978 H89-C52=1.0962 H90-C53=1.0945 H91-C53=1.0899 H92-C54=1.0969 H93-C54=1.0967 H94-C57=1.0769 H95-C58=1.0819 H96-C61=1.0784 H97-C62=1.0780 H98-C63=1.0825 N99-Mo2=1.7329 N99-N100=1.3072 N100-N99=1.3072 N100-H101=1.0389 N100-H103=1.0238 H101-N100=1.0389 H102-N36=1.0186 H103-N100=1.0238 C H Rav=1.0908 sigma=0.0090 Rmin=1.0757 Rmax=1.1080 45 C C Rav=1.4395 sigma=0.0612 Rmin=1.3689 Rmax=1.5421 30 N H Rav=1.0271 sigma=0.0086 Rmin=1.0186 Rmax=1.0389 3 N C Rav=1.3885 sigma=0.0639 Rmin=1.3048 Rmax=1.4728 21 N N Rav=1.3072 sigma=0.0000 Rmin=1.3072 Rmax=1.3072 1 O C Rav=1.3897 sigma=0.0334 Rmin=1.3462 Rmax=1.4243 6 Mo N Rav=1.9506 sigma=0.1595 Rmin=1.7329 Rmax=2.2302 5 selected bond angles (degree) -------------------- C8-N1-Mo2=122.37 C24-N1-Mo2=125.79 C24-N1-C8=111.76 N3-Mo2-N1=105.54 N6-Mo2-N1= 77.78 N6-Mo2-N3= 78.08 N11-Mo2-N1=127.36 N11-Mo2-N3=115.03 N11-Mo2-N6= 79.27 N99-Mo2-N1= 99.58 N99-Mo2-N3= 97.01 N99-Mo2-N6=173.43 N99-Mo2-N11=106.93 C4-N3-Mo2=118.92 C52-N3-Mo2=126.29 C52-N3-C4=114.56 C5-C4-N3=106.50 H20-C4-N3=111.38 H20-C4-C5=109.49 H21-C4-N3=110.91 H21-C4-C5=111.10 H21-C4-H20=107.49 N6-C5-C4=107.72 H22-C5-C4=107.98 H22-C5-N6=108.94 H23-C5-C4=112.16 H23-C5-N6=111.25 H23-C5-H22=108.69 C5-N6-Mo2=109.41 C7-N6-Mo2=108.37 C7-N6-C5=110.24 C9-N6-Mo2=108.72 C9-N6-C5=110.30 C9-N6-C7=109.76 C8-C7-N6=108.00 H14-C7-N6=108.64 H14-C7-C8=108.44 H15-C7-N6=111.25 H15-C7-C8=111.85 H15-C7-H14=108.57 C7-C8-N1=107.55 H12-C8-N1=111.77 H12-C8-C7=109.43 H13-C8-N1=109.59 H13-C8-C7=111.42 H13-C8-H12=107.11 C10-C9-N6=107.31 H18-C9-N6=109.00 H18-C9-C10=108.03 H19-C9-N6=111.55 H19-C9-C10=112.14 H19-C9-H18=108.70 N11-C10-C9=107.12 H16-C10-C9=109.10 H16-C10-N11=111.43 H17-C10-C9=111.41 H17-C10-N11=110.77 H17-C10-H16=107.05 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=291.11 N3-Mo2-N1-C24=114.69 N6-Mo2-N1-C8= 4.87 N6-Mo2-N1-C24=188.45 N11-Mo2-N1-C8= 70.98 N11-Mo2-N1-C24=254.56 N99-Mo2-N1-C8=191.00 N99-Mo2-N1-C24= 14.58 C4-N3-Mo2-N1= 93.35 C4-N3-Mo2-N6= 19.81 C4-N3-Mo2-N11=307.78 C4-N3-Mo2-N99=195.37 C52-N3-Mo2-N1=267.64 C52-N3-Mo2-N6=194.10 C52-N3-Mo2-N11=122.07 C52-N3-Mo2-N99= 9.66 C5-C4-N3-Mo2=316.85 C5-C4-N3-C52=141.91 H20-C4-N3-Mo2=197.53 H20-C4-N3-C52= 22.59 H21-C4-N3-Mo2= 77.85 H21-C4-N3-C52=262.91 N6-C5-C4-N3= 46.53 N6-C5-C4-H20=167.07 N6-C5-C4-H21=285.65 H22-C5-C4-N3=289.01 H22-C5-C4-H20= 49.55 H22-C5-C4-H21=168.13 H23-C5-C4-N3=169.28 H23-C5-C4-H20=289.83 H23-C5-C4-H21= 48.40 C5-N6-Mo2-N1=259.57 C5-N6-Mo2-N3= 8.59 C5-N6-Mo2-N11=127.27 C5-N6-Mo2-N99=326.45 C7-N6-Mo2-N1= 19.80 C7-N6-Mo2-N3=128.81 C7-N6-Mo2-N11=247.50 C7-N6-Mo2-N99= 86.68 C9-N6-Mo2-N1=139.05 C9-N6-Mo2-N3=248.06 C9-N6-Mo2-N11= 6.75 C9-N6-Mo2-N99=205.93 Mo2-N6-C5-C4=327.87 Mo2-N6-C5-H22= 84.76 Mo2-N6-C5-H23=204.56 C7-N6-C5-C4=208.79 C7-N6-C5-H22=325.68 C7-N6-C5-H23= 85.48 C9-N6-C5-C4= 87.42 C9-N6-C5-H22=204.31 C9-N6-C5-H23=324.11 C8-C7-N6-Mo2=321.44 C8-C7-N6-C5= 81.16 C8-C7-N6-C9=202.85 H14-C7-N6-Mo2= 78.87 H14-C7-N6-C5=198.58 H14-C7-N6-C9=320.27 H15-C7-N6-Mo2=198.33 H15-C7-N6-C5=318.04 H15-C7-N6-C9= 79.74 C7-C8-N1-Mo2=332.47 C7-C8-N1-C24=149.34 H12-C8-N1-Mo2=212.33 H12-C8-N1-C24= 29.20 H13-C8-N1-Mo2= 93.74 H13-C8-N1-C24=270.62 N1-C8-C7-N6= 42.07 N1-C8-C7-H14=284.51 N1-C8-C7-H15=164.81 H12-C8-C7-N6=163.68 H12-C8-C7-H14= 46.13 H12-C8-C7-H15=286.43 H13-C8-C7-N6=281.94 H13-C8-C7-H14=164.39 H13-C8-C7-H15= 44.69 C10-C9-N6-Mo2=327.80 C10-C9-N6-C5=207.83 C10-C9-N6-C7= 86.17 H18-C9-N6-Mo2= 84.56 H18-C9-N6-C5=324.59 H18-C9-N6-C7=202.93 H19-C9-N6-Mo2=204.59 H19-C9-N6-C5= 84.63 H19-C9-N6-C7=322.97 N11-C10-C9-N6= 50.34 N11-C10-C9-H18=292.95 N11-C10-C9-H19=173.18 H16-C10-C9-N6=171.09 H16-C10-C9-H18= 53.69 H16-C10-C9-H19=293.92 H17-C10-C9-N6=289.06 H17-C10-C9-H18=171.66 H17-C10-C9-H19= 51.90 CMA Distance (Angstroems) --------------------------- R(CMA): 0.5805 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 274 : : # atomic orbitals 273 : : # shells 159 : : # electrons 287 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -159.3493252 -0.159349E+03 0.208E-04 0.11 0.0 T 2 -159.3493252 0.947873E-08 0.379E-04 0.11 26.0 T 3 -159.3493252 -0.751069E-08 0.155E-04 0.11 63.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7728403 -21.0301 ... ... ... ... 138 2.0000 -0.4078345 -11.0977 139 2.0000 -0.3984538 -10.8425 140 2.0000 -0.3977061 -10.8221 141 2.0000 -0.3943960 -10.7321 142 2.0000 -0.3923774 -10.6771 143 2.0000 -0.3872788 -10.5384 144 0.8596 -0.3262446 -8.8776 (HOMO) 145 0.0860 -0.3222778 -8.7696 (LUMO) 146 0.0544 -0.3218107 -8.7569 147 -0.2928722 -7.9695 148 -0.2834020 -7.7118 149 -0.2832275 -7.7070 ... ... ... 273 1.6820049 45.7697 ------------------------------------------------------------- HL-Gap 0.0039668 Eh 0.1079 eV Fermi-level -0.3406425 Eh -9.2694 eV SCC (total) 0 d, 0 h, 0 min, 0.099 sec SCC setup ... 0 min, 0.002 sec ( 2.377%) Dispersion ... 0 min, 0.002 sec ( 1.812%) classical contributions ... 0 min, 0.000 sec ( 0.217%) integral evaluation ... 0 min, 0.011 sec ( 11.063%) iterations ... 0 min, 0.032 sec ( 32.127%) molecular gradient ... 0 min, 0.051 sec ( 51.062%) printout ... 0 min, 0.001 sec ( 1.313%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -157.216042146769 Eh :: :: total w/o Gsasa/hb -157.170309087805 Eh :: :: gradient norm 0.000237323821 Eh/a0 :: :: HOMO-LUMO gap 0.107941917949 eV :: ::.................................................:: :: SCC energy -159.349325198062 Eh :: :: -> isotropic ES 0.203576104067 Eh :: :: -> anisotropic ES 0.006016718927 Eh :: :: -> anisotropic XC 0.100950700532 Eh :: :: -> dispersion -0.148964557861 Eh :: :: -> Gsolv -0.095549480214 Eh :: :: -> Gelec -0.049816421251 Eh :: :: -> Gsasa -0.050256938835 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.125436394305 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 : 0.00024 estimated CPU time 38.50 min estimated wall time 4.81 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 6.05 10.98 15.69 19.89 22.49 29.60 eigval : 31.07 39.57 42.66 47.26 48.70 54.93 eigval : 57.05 61.25 68.65 74.36 83.14 92.43 eigval : 104.32 111.40 113.81 127.26 135.98 143.73 eigval : 149.96 166.23 166.61 171.38 175.78 180.11 eigval : 185.31 189.33 203.72 208.23 209.66 223.52 eigval : 227.46 231.81 240.64 243.11 246.65 250.40 eigval : 261.63 279.48 288.71 308.64 312.50 317.62 eigval : 330.29 337.61 358.89 364.69 375.42 384.80 eigval : 390.76 391.90 398.62 401.85 414.19 420.81 eigval : 433.66 434.53 436.66 444.79 451.39 457.26 eigval : 459.61 467.34 471.90 477.33 480.35 487.90 eigval : 492.33 508.69 513.55 515.61 516.24 532.90 eigval : 538.78 550.81 553.40 560.27 565.78 567.22 eigval : 572.23 580.22 591.06 594.61 600.11 614.80 eigval : 621.26 627.65 634.49 664.37 704.49 719.43 eigval : 730.88 744.44 747.36 751.71 757.95 780.55 eigval : 783.73 785.64 790.66 793.11 798.64 800.67 eigval : 805.83 809.00 809.51 810.06 816.64 819.20 eigval : 825.81 850.58 867.70 871.40 872.73 880.56 eigval : 884.14 890.63 894.82 900.48 904.03 905.30 eigval : 907.89 911.70 914.77 915.64 922.87 934.56 eigval : 945.49 957.33 975.18 977.06 991.94 993.30 eigval : 1001.24 1022.78 1027.08 1033.84 1044.06 1050.55 eigval : 1058.27 1063.85 1068.41 1069.06 1072.36 1076.32 eigval : 1080.41 1081.25 1081.97 1086.48 1092.84 1096.43 eigval : 1103.66 1108.18 1108.83 1111.33 1115.07 1118.32 eigval : 1118.83 1120.19 1124.09 1126.90 1139.12 1140.26 eigval : 1144.14 1145.77 1155.15 1174.91 1178.16 1180.48 eigval : 1182.40 1195.44 1205.09 1209.60 1212.10 1214.93 eigval : 1217.34 1217.69 1218.87 1225.16 1226.67 1227.81 eigval : 1228.84 1229.91 1233.17 1236.44 1240.02 1247.10 eigval : 1252.97 1259.45 1264.88 1266.85 1286.80 1290.75 eigval : 1301.01 1304.48 1308.46 1311.32 1312.24 1313.61 eigval : 1320.06 1323.87 1325.38 1329.11 1329.95 1331.73 eigval : 1332.88 1336.57 1337.22 1339.59 1342.72 1344.17 eigval : 1344.88 1348.33 1355.70 1368.61 1372.30 1375.03 eigval : 1381.87 1394.63 1423.71 1424.64 1426.47 1438.63 eigval : 1443.55 1445.63 1448.82 1452.74 1453.30 1457.85 eigval : 1458.89 1459.83 1460.84 1462.52 1465.87 1467.86 eigval : 1473.80 1475.68 1479.42 1483.17 1484.26 1487.61 eigval : 1502.47 1509.30 1517.30 1530.33 1539.10 1550.01 eigval : 1555.42 1573.46 1579.92 2771.07 2832.72 2835.34 eigval : 2836.39 2841.28 2861.94 2892.17 2895.24 2902.01 eigval : 2918.45 2920.16 2920.92 2921.70 2923.54 2924.33 eigval : 2924.92 2926.33 2930.65 2931.05 2932.06 2938.72 eigval : 2942.16 2945.43 2947.55 2951.82 2953.35 2964.62 eigval : 2990.38 2992.06 3001.80 3003.14 3044.77 3052.86 eigval : 3063.98 3065.04 3066.41 3099.32 3102.39 3108.28 eigval : 3109.51 3112.40 3114.73 3120.14 3120.50 3124.81 eigval : 3137.24 3212.55 3241.91 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7728400 -21.0300 ... ... ... ... 132 2.0000 -0.4361140 -11.8673 133 2.0000 -0.4353673 -11.8469 134 2.0000 -0.4332876 -11.7904 135 2.0000 -0.4266382 -11.6094 136 2.0000 -0.4244994 -11.5512 137 2.0000 -0.4179839 -11.3739 138 2.0000 -0.4078346 -11.0977 139 2.0000 -0.3984551 -10.8425 140 2.0000 -0.3977059 -10.8221 141 2.0000 -0.3943955 -10.7320 142 2.0000 -0.3923772 -10.6771 143 2.0000 -0.3872789 -10.5384 144 0.8594 -0.3262431 -8.8775 (HOMO) 145 0.0861 -0.3222793 -8.7697 (LUMO) 146 0.0544 -0.3218109 -8.7569 147 -0.2928724 -7.9695 148 -0.2834019 -7.7118 149 -0.2832291 -7.7071 150 -0.2827456 -7.6939 151 -0.2718311 -7.3969 152 -0.2543641 -6.9216 153 -0.2541814 -6.9166 154 -0.2499148 -6.8005 155 -0.2365631 -6.4372 ... ... ... 273 1.6820046 45.7697 ------------------------------------------------------------- HL-Gap 0.0039638 Eh 0.1079 eV Fermi-level -0.3406420 Eh -9.2693 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.243 26.334 7.622 2 42 Mo 4.974 0.481 365.246 39.307 3 7 N 2.678 -0.235 26.152 7.595 4 6 C 3.875 0.001 20.523 6.441 5 6 C 3.814 -0.016 20.852 6.499 6 7 N 3.533 -0.125 23.705 7.231 7 6 C 3.824 -0.014 20.813 6.492 8 6 C 3.850 0.002 20.518 6.443 9 6 C 3.821 -0.014 20.811 6.492 10 6 C 3.917 0.003 20.473 6.431 11 7 N 2.674 -0.261 26.766 7.684 12 1 H 0.924 0.069 2.098 2.265 13 1 H 0.923 0.062 2.182 2.310 14 1 H 0.924 0.081 1.971 2.195 15 1 H 0.924 0.077 2.014 2.219 16 1 H 0.924 0.067 2.114 2.274 17 1 H 0.923 0.060 2.202 2.321 18 1 H 0.924 0.085 1.932 2.174 19 1 H 0.924 0.076 2.022 2.224 20 1 H 0.924 0.069 2.093 2.262 21 1 H 0.923 0.063 2.166 2.301 22 1 H 0.924 0.084 1.934 2.175 23 1 H 0.924 0.077 2.013 2.219 24 6 C 3.821 0.006 20.468 6.438 25 6 C 3.799 -0.084 22.102 6.694 26 6 C 3.688 0.073 19.547 6.328 27 8 O 1.703 -0.296 18.915 5.872 28 6 C 2.862 0.115 25.460 8.271 29 6 C 2.911 -0.092 30.307 9.027 30 6 C 2.900 0.050 26.886 8.502 31 7 N 1.839 -0.275 27.994 7.841 32 6 C 2.962 0.088 26.032 8.369 33 6 C 2.921 -0.060 29.498 8.907 34 6 C 2.908 -0.043 29.067 8.840 35 6 C 2.852 0.003 27.964 8.667 36 7 N 2.699 -0.113 23.458 7.193 37 6 C 2.925 0.034 27.234 8.558 38 6 C 3.771 0.009 20.462 6.446 39 6 C 3.799 -0.080 22.031 6.683 40 6 C 3.687 0.060 19.754 6.362 41 8 O 1.704 -0.273 18.524 5.811 42 6 C 2.861 0.140 24.952 8.188 43 6 C 2.909 -0.089 30.241 9.017 44 6 C 2.906 0.060 26.652 8.465 45 7 N 1.838 -0.252 27.422 7.760 46 6 C 2.974 0.076 26.289 8.410 47 6 C 2.926 -0.024 28.607 8.771 48 6 C 2.910 -0.043 29.063 8.840 49 6 C 2.902 0.063 26.599 8.456 50 7 N 1.836 -0.275 27.984 7.839 51 6 C 2.970 0.062 26.615 8.462 52 6 C 3.808 0.003 20.524 6.449 53 6 C 3.799 -0.075 21.943 6.670 54 6 C 3.691 0.068 19.620 6.339 55 8 O 1.705 -0.264 18.377 5.788 56 6 C 2.864 0.139 24.956 8.188 57 6 C 2.909 -0.093 30.329 9.030 58 6 C 2.905 0.060 26.655 8.465 59 7 N 1.838 -0.261 27.637 7.791 60 6 C 2.973 0.077 26.287 8.410 61 6 C 2.926 -0.027 28.683 8.783 62 6 C 2.910 -0.044 29.092 8.844 63 6 C 2.898 0.055 26.757 8.481 64 7 N 1.836 -0.263 27.685 7.797 65 6 C 2.964 0.063 26.585 8.457 66 1 H 0.923 0.056 2.248 2.345 67 1 H 0.924 0.063 2.163 2.300 68 1 H 0.924 0.073 2.055 2.242 69 1 H 0.924 0.067 2.119 2.277 70 1 H 0.924 0.063 2.168 2.303 71 1 H 0.922 0.084 1.938 2.177 72 1 H 0.926 0.060 2.195 2.317 73 1 H 0.925 0.051 2.306 2.375 74 1 H 0.926 0.065 2.136 2.285 75 1 H 0.926 0.058 2.221 2.331 76 1 H 0.926 0.055 2.262 2.352 77 1 H 0.923 0.053 2.287 2.365 78 1 H 0.923 0.062 2.177 2.308 79 1 H 0.924 0.070 2.088 2.260 80 1 H 0.924 0.073 2.056 2.242 81 1 H 0.924 0.080 1.983 2.202 82 1 H 0.924 0.062 2.179 2.309 83 1 H 0.926 0.066 2.135 2.285 84 1 H 0.925 0.061 2.182 2.310 85 1 H 0.926 0.075 2.034 2.230 86 1 H 0.926 0.061 2.183 2.310 87 1 H 0.925 0.022 2.704 2.572 88 1 H 0.924 0.060 2.197 2.318 89 1 H 0.924 0.071 2.076 2.253 90 1 H 0.924 0.062 2.171 2.304 91 1 H 0.925 0.077 2.010 2.217 92 1 H 0.924 0.052 2.295 2.369 93 1 H 0.924 0.059 2.205 2.322 94 1 H 0.926 0.059 2.208 2.324 95 1 H 0.925 0.057 2.229 2.335 96 1 H 0.926 0.073 2.053 2.241 97 1 H 0.926 0.063 2.169 2.303 98 1 H 0.925 0.033 2.539 2.492 99 7 N 1.837 -0.243 27.181 7.726 100 7 N 2.729 -0.170 24.684 7.379 101 1 H 0.858 0.214 1.038 1.596 102 1 H 0.860 0.225 0.987 1.556 103 1 H 0.859 0.205 1.082 1.629 Mol. C6AA /au·bohr⁶ : 126635.875869 Mol. C8AA /au·bohr⁸ : 3349490.329968 Mol. α(0) /au : 559.747392 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 3.378 -- 2 Mo 1.127 24 C 1.001 8 C 0.992 2 42 Mo 7.187 -- 99 N 1.992 3 N 1.129 1 N 1.127 11 N 1.089 6 N 0.389 100 N 0.296 3 7 N 3.376 -- 2 Mo 1.129 52 C 1.007 4 C 0.993 4 6 C 3.982 -- 3 N 0.993 5 C 0.988 20 H 0.959 21 H 0.938 5 6 C 3.966 -- 4 C 0.988 6 N 0.967 23 H 0.964 22 H 0.951 6 7 N 3.446 -- 9 C 0.970 7 C 0.969 5 C 0.967 2 Mo 0.389 7 6 C 3.968 -- 8 C 0.992 6 N 0.969 15 H 0.963 14 H 0.948 8 6 C 3.983 -- 1 N 0.992 7 C 0.992 12 H 0.957 13 H 0.941 9 6 C 3.967 -- 10 C 0.989 6 N 0.970 19 H 0.962 18 H 0.950 10 6 C 3.984 -- 11 N 0.989 9 C 0.989 16 H 0.961 17 H 0.935 11 7 N 3.346 -- 2 Mo 1.089 38 C 0.995 10 C 0.989 12 1 H 0.995 -- 8 C 0.957 13 1 H 0.995 -- 8 C 0.941 14 1 H 0.993 -- 7 C 0.948 15 1 H 0.993 -- 7 C 0.963 16 1 H 0.995 -- 10 C 0.961 17 1 H 0.996 -- 10 C 0.935 18 1 H 0.992 -- 9 C 0.950 19 1 H 0.993 -- 9 C 0.962 20 1 H 0.994 -- 4 C 0.959 21 1 H 0.995 -- 4 C 0.938 22 1 H 0.992 -- 5 C 0.951 23 1 H 0.993 -- 5 C 0.964 24 6 C 3.984 -- 1 N 1.001 25 C 0.982 66 H 0.961 67 H 0.936 25 6 C 3.985 -- 26 C 1.000 24 C 0.982 69 H 0.968 68 H 0.965 26 6 C 3.932 -- 25 C 1.000 70 H 0.963 27 O 0.958 71 H 0.897 27 8 O 2.201 -- 28 C 1.042 26 C 0.958 28 6 C 3.847 -- 29 C 1.346 37 C 1.299 27 O 1.042 29 6 C 3.918 -- 30 C 1.410 28 C 1.346 72 H 0.962 30 6 C 3.938 -- 31 N 1.442 29 C 1.410 73 H 0.962 31 7 N 2.960 -- 30 C 1.442 32 C 1.306 32 6 C 3.982 -- 31 N 1.306 33 C 1.273 37 C 1.228 33 6 C 3.711 -- 34 C 1.370 32 C 1.273 74 H 0.968 34 6 C 3.964 -- 35 C 1.505 33 C 1.370 75 H 0.967 35 6 C 3.789 -- 34 C 1.505 36 N 1.213 76 H 0.958 36 7 N 3.417 -- 35 C 1.213 37 C 1.161 102 H 0.883 37 6 C 3.922 -- 28 C 1.299 32 C 1.228 36 N 1.161 38 6 C 3.983 -- 39 C 0.995 11 N 0.995 77 H 0.954 78 H 0.954 39 6 C 3.988 -- 38 C 0.995 40 C 0.995 79 H 0.972 80 H 0.927 40 6 C 3.925 -- 39 C 0.995 82 H 0.965 81 H 0.950 41 O 0.948 41 8 O 2.267 -- 42 C 1.084 40 C 0.948 42 6 C 3.920 -- 43 C 1.452 51 C 1.196 41 O 1.084 43 6 C 3.977 -- 42 C 1.452 44 C 1.329 83 H 0.961 44 6 C 3.966 -- 45 N 1.530 43 C 1.329 84 H 0.961 45 7 N 3.041 -- 44 C 1.530 46 C 1.277 46 6 C 3.983 -- 45 N 1.277 47 C 1.272 51 C 1.242 47 6 C 3.958 -- 48 C 1.537 46 C 1.272 85 H 0.964 50 N 0.101 48 6 C 3.982 -- 47 C 1.537 49 C 1.329 86 H 0.967 49 6 C 3.967 -- 50 N 1.514 48 C 1.329 87 H 0.962 50 7 N 3.032 -- 49 C 1.514 51 C 1.291 47 C 0.101 51 6 C 3.979 -- 50 N 1.291 46 C 1.242 42 C 1.196 52 6 C 3.982 -- 3 N 1.007 53 C 0.981 88 H 0.958 89 H 0.935 53 6 C 3.989 -- 54 C 1.004 52 C 0.981 91 H 0.971 90 H 0.947 54 6 C 3.929 -- 53 C 1.004 92 H 0.966 93 H 0.966 55 O 0.946 55 8 O 2.268 -- 56 C 1.103 54 C 0.946 56 6 C 3.915 -- 57 C 1.439 65 C 1.193 55 O 1.103 57 6 C 3.976 -- 56 C 1.439 58 C 1.337 94 H 0.964 58 6 C 3.962 -- 59 N 1.522 57 C 1.337 95 H 0.961 59 7 N 3.034 -- 58 C 1.522 60 C 1.277 60 6 C 3.982 -- 59 N 1.277 61 C 1.274 65 C 1.241 61 6 C 3.944 -- 62 C 1.526 60 C 1.274 96 H 0.964 62 6 C 3.979 -- 61 C 1.526 63 C 1.340 97 H 0.967 63 6 C 3.959 -- 64 N 1.495 62 C 1.340 98 H 0.964 64 7 N 3.074 -- 63 C 1.495 65 C 1.289 65 6 C 3.978 -- 64 N 1.289 60 C 1.241 56 C 1.193 66 1 H 0.996 -- 24 C 0.961 67 1 H 0.995 -- 24 C 0.936 68 1 H 0.994 -- 25 C 0.965 69 1 H 0.994 -- 25 C 0.968 70 1 H 0.995 -- 26 C 0.963 71 1 H 0.991 -- 26 C 0.897 72 1 H 0.996 -- 29 C 0.962 73 1 H 0.997 -- 30 C 0.962 74 1 H 0.995 -- 33 C 0.968 75 1 H 0.996 -- 34 C 0.967 76 1 H 0.996 -- 35 C 0.958 77 1 H 0.996 -- 38 C 0.954 78 1 H 0.995 -- 38 C 0.954 79 1 H 0.995 -- 39 C 0.972 80 1 H 0.994 -- 39 C 0.927 81 1 H 0.993 -- 40 C 0.950 82 1 H 0.996 -- 40 C 0.965 83 1 H 0.995 -- 43 C 0.961 84 1 H 0.996 -- 44 C 0.961 85 1 H 0.994 -- 47 C 0.964 86 1 H 0.996 -- 48 C 0.967 87 1 H 0.999 -- 49 C 0.962 88 1 H 0.995 -- 52 C 0.958 89 1 H 0.994 -- 52 C 0.935 90 1 H 0.995 -- 53 C 0.947 91 1 H 0.993 -- 53 C 0.971 92 1 H 0.996 -- 54 C 0.966 93 1 H 0.995 -- 54 C 0.966 94 1 H 0.996 -- 57 C 0.964 95 1 H 0.996 -- 58 C 0.961 96 1 H 0.994 -- 61 C 0.964 97 1 H 0.995 -- 62 C 0.967 98 1 H 0.998 -- 63 C 0.964 99 7 N 3.409 -- 2 Mo 1.992 100 N 1.224 100 7 N 3.377 -- 99 N 1.224 103 H 0.885 101 H 0.843 2 Mo 0.296 101 1 H 0.952 -- 100 N 0.843 102 1 H 0.949 -- 36 N 0.883 103 1 H 0.957 -- 100 N 0.885 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -5.935 4.087 12.425 full: -5.801 4.305 13.331 38.538 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -38.392 -45.367 -72.545 -113.976 75.928 110.937 q+dip: -37.627 -48.522 -75.844 -124.893 82.864 113.471 full: -40.316 -46.080 -75.491 -126.421 79.451 115.807 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 828.8382979 center of mass at/Å : -5.5198576 2.6941110 3.0060759 moments of inertia/u·Å² : 0.8578401E+04 0.1193644E+05 0.1343332E+05 rotational constants/cm⁻¹ : 0.1965125E-02 0.1412284E-02 0.1254912E-02 * 110 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9164794 2 42 Mo 3 7 N 1.9280794 3 7 N 4 6 C 1.4519756 4 6 C 5 6 C 1.5261149 5 6 C 6 7 N 1.4727806 6 7 N 7 6 C 1.4705799 1 7 N 8 6 C 1.4547346 7 6 C 8 6 C 1.5226497 6 7 N 9 6 C 1.4691164 9 6 C 10 6 C 1.5240689 2 42 Mo 11 7 N 1.9455081 (max) 10 6 C 11 7 N 1.4640408 8 6 C 12 1 H 1.0956858 8 6 C 13 1 H 1.1027103 7 6 C 14 1 H 1.0953027 7 6 C 15 1 H 1.0970148 10 6 C 16 1 H 1.0963112 10 6 C 17 1 H 1.1020369 9 6 C 18 1 H 1.0951246 9 6 C 19 1 H 1.0968817 4 6 C 20 1 H 1.0960512 4 6 C 21 1 H 1.1024843 5 6 C 22 1 H 1.0938556 5 6 C 23 1 H 1.0960025 1 7 N 24 6 C 1.4488968 24 6 C 25 6 C 1.5421267 25 6 C 26 6 C 1.5283567 26 6 C 27 8 O 1.4187819 27 8 O 28 6 C 1.3724989 28 6 C 29 6 C 1.3967631 29 6 C 30 6 C 1.3877640 30 6 C 31 7 N 1.3197140 31 7 N 32 6 C 1.3417141 32 6 C 33 6 C 1.4107745 33 6 C 34 6 C 1.3973099 34 6 C 35 6 C 1.3688823 35 6 C 36 7 N 1.3620250 28 6 C 37 6 C 1.4008438 32 6 C 37 6 C 1.4223104 36 7 N 37 6 C 1.3699795 11 7 N 38 6 C 1.4584836 38 6 C 39 6 C 1.5266034 39 6 C 40 6 C 1.5323895 40 6 C 41 8 O 1.4231131 41 8 O 42 6 C 1.3532126 42 6 C 43 6 C 1.3784560 43 6 C 44 6 C 1.4025989 44 6 C 45 7 N 1.3047624 45 7 N 46 6 C 1.3475298 46 6 C 47 6 C 1.4117648 47 6 C 48 6 C 1.3712425 48 6 C 49 6 C 1.4016955 49 6 C 50 7 N 1.3108897 42 6 C 51 6 C 1.4286404 46 6 C 51 6 C 1.4204450 50 7 N 51 6 C 1.3499974 3 7 N 52 6 C 1.4444042 52 6 C 53 6 C 1.5403672 53 6 C 54 6 C 1.5263212 54 6 C 55 8 O 1.4243187 55 8 O 56 6 C 1.3461575 56 6 C 57 6 C 1.3807774 57 6 C 58 6 C 1.4008778 58 6 C 59 7 N 1.3061426 59 7 N 60 6 C 1.3476892 60 6 C 61 6 C 1.4117335 61 6 C 62 6 C 1.3724113 62 6 C 63 6 C 1.3989398 63 6 C 64 7 N 1.3136392 56 6 C 65 6 C 1.4293117 60 6 C 65 6 C 1.4210350 64 7 N 65 6 C 1.3497639 24 6 C 66 1 H 1.0985397 24 6 C 67 1 H 1.0948009 25 6 C 68 1 H 1.0908297 25 6 C 69 1 H 1.0905748 26 6 C 70 1 H 1.0951203 26 6 C 71 1 H 1.1079866 29 6 C 72 1 H 1.0760691 30 6 C 73 1 H 1.0814942 33 6 C 74 1 H 1.0757262 34 6 C 75 1 H 1.0778196 35 6 C 76 1 H 1.0771056 38 6 C 77 1 H 1.1023181 38 6 C 78 1 H 1.1015669 39 6 C 79 1 H 1.0911037 39 6 C 80 1 H 1.0962492 40 6 C 81 1 H 1.0954330 40 6 C 82 1 H 1.0944403 43 6 C 83 1 H 1.0770464 44 6 C 84 1 H 1.0818622 47 6 C 85 1 H 1.0786151 48 6 C 86 1 H 1.0781618 49 6 C 87 1 H 1.0834052 52 6 C 88 1 H 1.0977986 52 6 C 89 1 H 1.0961844 53 6 C 90 1 H 1.0944536 53 6 C 91 1 H 1.0898992 54 6 C 92 1 H 1.0968938 54 6 C 93 1 H 1.0966724 57 6 C 94 1 H 1.0769001 58 6 C 95 1 H 1.0818874 61 6 C 96 1 H 1.0783741 62 6 C 97 1 H 1.0779626 63 6 C 98 1 H 1.0825158 2 42 Mo 99 7 N 1.7329286 99 7 N 100 7 N 1.3071716 100 7 N 101 1 H 1.0389004 36 7 N 102 1 H 1.0186353 (min) 100 7 N 103 1 H 1.0237509 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0907838 1.1079866 1.0757262 6 C 6 C 30 1.4394525 1.5421267 1.3688823 1 H 7 N 3 1.0270955 1.0389004 1.0186353 6 C 7 N 21 1.3885171 1.4727806 1.3047624 7 N 7 N 1 1.3071716 1.3071716 1.3071716 6 C 8 O 6 1.3896805 1.4243187 1.3461575 7 N 42 Mo 4 1.8807489 1.9455081 1.7329286 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 6.05 10.98 15.69 19.89 22.49 29.60 eigval : 31.07 39.57 42.66 47.26 48.70 54.93 eigval : 57.05 61.25 68.65 74.36 83.14 92.43 eigval : 104.32 111.40 113.81 127.26 135.98 143.73 eigval : 149.96 166.23 166.61 171.38 175.78 180.11 eigval : 185.31 189.33 203.72 208.23 209.66 223.52 eigval : 227.46 231.81 240.64 243.11 246.65 250.40 eigval : 261.63 279.48 288.71 308.64 312.50 317.62 eigval : 330.29 337.61 358.89 364.69 375.42 384.80 eigval : 390.76 391.90 398.62 401.85 414.19 420.81 eigval : 433.66 434.53 436.66 444.79 451.39 457.26 eigval : 459.61 467.34 471.90 477.33 480.35 487.90 eigval : 492.33 508.69 513.55 515.61 516.24 532.90 eigval : 538.78 550.81 553.40 560.27 565.78 567.22 eigval : 572.23 580.22 591.06 594.61 600.11 614.80 eigval : 621.26 627.65 634.49 664.37 704.49 719.43 eigval : 730.88 744.44 747.36 751.71 757.95 780.55 eigval : 783.73 785.64 790.66 793.11 798.64 800.67 eigval : 805.83 809.00 809.51 810.06 816.64 819.20 eigval : 825.81 850.58 867.70 871.40 872.73 880.56 eigval : 884.14 890.63 894.82 900.48 904.03 905.30 eigval : 907.89 911.70 914.77 915.64 922.87 934.56 eigval : 945.49 957.33 975.18 977.06 991.94 993.30 eigval : 1001.24 1022.78 1027.08 1033.84 1044.06 1050.55 eigval : 1058.27 1063.85 1068.41 1069.06 1072.36 1076.32 eigval : 1080.41 1081.25 1081.97 1086.48 1092.84 1096.43 eigval : 1103.66 1108.18 1108.83 1111.33 1115.07 1118.32 eigval : 1118.83 1120.19 1124.09 1126.90 1139.12 1140.26 eigval : 1144.14 1145.77 1155.15 1174.91 1178.16 1180.48 eigval : 1182.40 1195.44 1205.09 1209.60 1212.10 1214.93 eigval : 1217.34 1217.69 1218.87 1225.16 1226.67 1227.81 eigval : 1228.84 1229.91 1233.17 1236.44 1240.02 1247.10 eigval : 1252.97 1259.45 1264.88 1266.85 1286.80 1290.75 eigval : 1301.01 1304.48 1308.46 1311.32 1312.24 1313.61 eigval : 1320.06 1323.87 1325.38 1329.11 1329.95 1331.73 eigval : 1332.88 1336.57 1337.22 1339.59 1342.72 1344.17 eigval : 1344.88 1348.33 1355.70 1368.61 1372.30 1375.03 eigval : 1381.87 1394.63 1423.71 1424.64 1426.47 1438.63 eigval : 1443.55 1445.63 1448.82 1452.74 1453.30 1457.85 eigval : 1458.89 1459.83 1460.84 1462.52 1465.87 1467.86 eigval : 1473.80 1475.68 1479.42 1483.17 1484.26 1487.61 eigval : 1502.47 1509.30 1517.30 1530.33 1539.10 1550.01 eigval : 1555.42 1573.46 1579.92 2771.07 2832.72 2835.34 eigval : 2836.39 2841.28 2861.94 2892.17 2895.24 2902.01 eigval : 2918.45 2920.16 2920.92 2921.70 2923.54 2924.33 eigval : 2924.92 2926.33 2930.65 2931.05 2932.06 2938.72 eigval : 2942.16 2945.43 2947.55 2951.82 2953.35 2964.62 eigval : 2990.38 2992.06 3001.80 3003.14 3044.77 3052.86 eigval : 3063.98 3065.04 3066.41 3099.32 3102.39 3108.28 eigval : 3109.51 3112.40 3114.73 3120.14 3120.50 3124.81 eigval : 3137.24 3212.55 3241.91 reduced masses (amu) 1: 14.90 2: 24.17 3: 12.21 4: 20.32 5: 19.27 6: 20.06 7: 13.33 8: 13.04 9: 13.30 10: 12.62 11: 11.85 12: 11.22 13: 11.52 14: 13.73 15: 14.98 16: 14.71 17: 13.07 18: 12.59 19: 13.10 20: 12.33 21: 15.79 22: 14.71 23: 20.32 24: 14.48 25: 17.30 26: 13.18 27: 15.68 28: 12.72 29: 12.89 30: 16.33 31: 11.89 32: 10.59 33: 10.90 34: 11.00 35: 14.64 36: 12.57 37: 10.87 38: 17.01 39: 17.47 40: 11.58 41: 12.49 42: 12.17 43: 14.25 44: 20.39 45: 18.42 46: 13.08 47: 11.49 48: 14.46 49: 8.32 50: 15.81 51: 12.09 52: 15.09 53: 17.26 54: 15.72 55: 12.13 56: 10.72 57: 11.78 58: 11.25 59: 10.91 60: 9.80 61: 10.79 62: 10.96 63: 10.70 64: 10.02 65: 10.33 66: 11.35 67: 9.82 68: 10.32 69: 17.41 70: 11.34 71: 9.92 72: 11.62 73: 11.01 74: 12.24 75: 11.81 76: 9.46 77: 17.86 78: 11.81 79: 12.13 80: 12.54 81: 11.95 82: 11.68 83: 11.94 84: 11.30 85: 11.65 86: 11.29 87: 11.05 88: 12.56 89: 11.26 90: 11.39 91: 9.55 92: 10.51 93: 10.78 94: 11.99 95: 11.03 96: 10.85 97: 10.39 98: 9.78 99: 10.71 100: 29.68 101: 11.22 102: 11.23 103: 11.10 104: 11.86 105: 11.85 106: 3.77 107: 8.68 108: 5.15 109: 4.83 110: 5.59 111: 4.32 112: 5.87 113: 5.51 114: 3.97 115: 7.93 116: 10.98 117: 9.40 118: 8.50 119: 4.09 120: 3.57 121: 3.46 122: 11.04 123: 5.92 124: 11.16 125: 6.86 126: 11.45 127: 3.20 128: 9.02 129: 3.85 130: 3.93 131: 7.05 132: 4.07 133: 4.96 134: 5.27 135: 3.73 136: 4.21 137: 3.62 138: 9.12 139: 9.25 140: 8.85 141: 8.59 142: 8.31 143: 10.15 144: 8.40 145: 7.04 146: 8.28 147: 6.97 148: 8.17 149: 8.24 150: 8.87 151: 8.76 152: 8.44 153: 8.40 154: 8.54 155: 7.27 156: 8.70 157: 8.74 158: 9.38 159: 8.47 160: 9.68 161: 8.52 162: 8.82 163: 6.24 164: 7.47 165: 8.82 166: 7.67 167: 5.92 168: 7.29 169: 6.51 170: 5.10 171: 7.73 172: 7.55 173: 3.97 174: 5.26 175: 4.23 176: 7.97 177: 8.18 178: 3.74 179: 3.42 180: 4.58 181: 5.21 182: 5.05 183: 5.33 184: 4.59 185: 4.85 186: 4.59 187: 5.30 188: 5.66 189: 4.71 190: 6.46 191: 5.02 192: 6.72 193: 5.86 194: 6.10 195: 4.83 196: 3.35 197: 4.64 198: 7.47 199: 4.41 200: 7.03 201: 2.83 202: 2.94 203: 3.70 204: 4.89 205: 10.64 206: 8.93 207: 4.50 208: 4.57 209: 4.13 210: 4.15 211: 5.05 212: 4.38 213: 8.31 214: 5.49 215: 8.99 216: 8.35 217: 5.34 218: 4.25 219: 3.90 220: 4.77 221: 8.05 222: 5.26 223: 7.41 224: 8.56 225: 8.48 226: 6.42 227: 10.16 228: 8.75 229: 11.21 230: 9.94 231: 10.10 232: 2.10 233: 10.73 234: 10.86 235: 2.27 236: 2.03 237: 2.19 238: 2.42 239: 2.32 240: 3.19 241: 2.04 242: 2.55 243: 2.06 244: 2.18 245: 2.93 246: 2.15 247: 11.18 248: 9.39 249: 2.60 250: 4.47 251: 2.54 252: 9.22 253: 11.61 254: 11.59 255: 11.00 256: 11.30 257: 11.66 258: 11.74 259: 11.65 260: 11.89 261: 11.91 262: 1.73 263: 1.80 264: 1.94 265: 1.78 266: 1.78 267: 1.44 268: 1.76 269: 1.80 270: 1.98 271: 1.46 272: 1.75 273: 1.75 274: 1.69 275: 1.78 276: 1.74 277: 1.72 278: 1.67 279: 1.68 280: 1.75 281: 1.67 282: 1.94 283: 1.68 284: 1.53 285: 1.69 286: 1.74 287: 1.72 288: 1.72 289: 1.73 290: 1.86 291: 1.63 292: 1.74 293: 1.79 294: 1.79 295: 1.80 296: 1.80 297: 1.80 298: 1.79 299: 1.80 300: 1.78 301: 1.90 302: 1.90 303: 1.85 304: 1.87 305: 1.84 306: 1.84 307: 1.85 308: 1.82 309: 1.82 IR intensities (km·mol⁻¹) 1: 1.28 2: 16.23 3: 13.52 4: 8.22 5: 10.53 6: 8.91 7: 36.48 8: 2.37 9: 7.41 10: 6.55 11: 15.61 12: 13.83 13: 8.55 14: 1.48 15: 4.50 16: 16.76 17: 14.97 18: 4.53 19: 6.73 20: 0.63 21: 10.19 22: 49.97 23: 38.95 24: 14.88 25: 4.36 26: 3.91 27: 5.98 28: 3.48 29: 26.94 30: 9.37 31: 1.69 32: 2.99 33: 7.83 34: 16.69 35: 43.22 36: 56.48 37: 14.39 38: 19.04 39: 4.18 40: 2.63 41: 9.12 42: 18.87 43: 13.10 44: 7.82 45: 12.13 46: 41.19 47: 20.19 48: 5.66 49: 71.02 50: 22.07 51: 34.93 52: 9.85 53:112.81 54: 14.80 55: 14.85 56: 2.97 57: 40.31 58: 56.65 59: 4.50 60: 5.90 61: 18.74 62: 8.72 63: 18.81 64: 27.35 65: 47.40 66: 31.03 67: 15.40 68: 23.07 69: 30.38 70: 33.96 71: 0.69 72: 9.85 73: 46.31 74: 29.12 75: 31.33 76: 36.72 77: 19.82 78: 14.38 79: 6.37 80: 14.40 81: 6.86 82: 26.60 83: 6.28 84: 3.04 85: 8.07 86:100.08 87: 76.26 88:351.53 89: 3.69 90: 38.15 91: 23.12 92: 85.26 93: 86.49 94: 50.48 95: 59.45 96: 7.80 97: 27.72 98:229.29 99: 53.65 100: 60.03 101: 19.83 102:115.79 103: 48.45 104: 3.75 105: 34.80 106: 27.59 107:123.35 108: 66.65 109: 28.43 110:171.38 111: 43.53 112: 85.34 113:301.58 114: 13.89 115: 94.90 116: 14.96 117: 76.03 118: 51.45 119: 2.24 120: 31.88 121:188.50 122:116.83 123: 15.36 124: 87.14 125: 46.52 126:214.58 127: 3.25 128: 7.96 129: 13.01 130: 94.01 131:353.79 132: 11.30 133:519.13 134:384.92 135: 1.60 136: 9.85 137: 3.71 138:146.13 139:257.05 140: 91.13 141:109.73 142:118.18 143: 63.32 144: 74.27 145: 11.80 146: 56.45 147: 42.25 148:263.77 149:742.58 150:149.42 151: 64.80 152:228.47 153: 58.63 154:131.07 155: 90.80 156: 99.29 157:353.53 158:234.99 159: 98.85 160: 34.46 161: 64.98 162:340.58 163: 29.35 164:125.65 165: 79.46 166:105.32 167:198.83 168:523.32 169:168.47 170:138.12 171: 35.43 172:133.52 173:193.01 174:116.87 175:130.89 176: 66.59 177:545.55 178:473.36 179:131.94 180:136.32 181:****** 182:173.57 183:178.48 184: 68.03 185:195.29 186:104.48 187: 28.35 188:320.64 189: 88.00 190:262.98 191: 98.55 192:186.50 193:122.71 194:783.60 195:139.77 196: 67.93 197:282.87 198:153.29 199:172.87 200:221.82 201: 23.15 202:165.03 203: 90.25 204:137.44 205:366.10 206:481.39 207: 42.05 208:256.92 209: 13.78 210: 2.11 211:141.54 212: 91.20 213: 57.11 214: 3.16 215:196.98 216:118.16 217:282.45 218:107.41 219: 16.93 220: 65.31 221:195.67 222:211.65 223:430.23 224:367.33 225: 76.59 226:592.37 227:454.69 228:358.81 229: 37.13 230:193.17 231:858.01 232: 45.42 233:399.02 234:327.06 235:303.39 236:102.54 237:268.73 238: 38.56 239: 80.16 240:277.03 241:130.72 242:264.36 243: 79.36 244: 28.20 245:206.87 246:149.00 247:344.18 248:365.46 249:349.74 250:113.41 251: 17.24 252:328.23 253:312.76 254:****** 255: 92.67 256:407.62 257:134.53 258:100.35 259:285.28 260: 5.59 261: 15.65 262:183.37 263: 2.92 264:****** 265:330.68 266:315.66 267:629.67 268: 37.44 269:246.18 270: 16.11 271: 26.18 272:235.71 273:661.70 274:191.40 275:****** 276:267.23 277:298.86 278:108.90 279:881.29 280:****** 281: 31.29 282:268.36 283:132.67 284:143.28 285: 15.14 286:131.80 287: 15.59 288:238.32 289:221.53 290: 51.78 291: 18.45 292: 17.65 293: 47.67 294: 16.42 295: 53.89 296: 19.30 297: 49.43 298: 30.11 299: 32.13 300: 62.25 301: 48.31 302: 82.84 303: 45.66 304:147.69 305: 11.19 306: 17.04 307:119.50 308:105.86 309:****** Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 303 : : # 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 6.05 -2.68598 ( 0.02%) -1.68202 ( 99.98%) -1.68224 2 10.98 -2.33307 ( 0.23%) -1.50558 ( 99.77%) -1.50750 3 15.69 -2.12171 ( 0.96%) -1.39987 ( 99.04%) -1.40680 4 19.89 -1.98119 ( 2.44%) -1.32958 ( 97.56%) -1.34550 5 22.49 -1.90862 ( 3.93%) -1.29326 ( 96.07%) -1.31745 6 29.60 -1.74588 ( 10.95%) -1.21179 ( 89.05%) -1.27025 7 31.07 -1.71734 ( 12.97%) -1.19750 ( 87.03%) -1.26494 8 39.57 -1.57444 ( 28.17%) -1.12588 ( 71.83%) -1.25222 9 42.66 -1.52998 ( 34.64%) -1.10357 ( 65.36%) -1.25126 10 47.26 -1.46957 ( 44.38%) -1.07325 ( 55.62%) -1.24915 11 48.70 -1.45182 ( 47.37%) -1.06434 ( 52.63%) -1.24789 12 54.93 -1.38083 ( 59.30%) -1.02866 ( 40.70%) -1.23751 13 57.05 -1.35858 ( 62.89%) -1.01747 ( 37.11%) -1.23200 14 61.25 -1.31681 ( 69.24%) -0.99644 ( 30.76%) -1.21828 15 68.65 -1.24978 ( 78.04%) -0.96265 ( 21.96%) -1.18672 16 74.36 -1.20285 ( 83.03%) -0.93895 ( 16.97%) -1.15807 17 83.14 -1.13757 ( 88.43%) -0.90592 ( 11.57%) -1.11077 18 92.43 -1.07569 ( 92.11%) -0.87451 ( 7.89%) -1.05982 19 104.32 -1.00535 ( 94.99%) -0.83868 ( 5.01%) -0.99699 20 111.40 -0.96728 ( 96.10%) -0.81921 ( 3.90%) -0.96151 21 113.81 -0.95495 ( 96.41%) -0.81289 ( 3.59%) -0.94985 22 127.26 -0.89061 ( 97.67%) -0.77981 ( 2.33%) -0.88803 23 135.98 -0.85260 ( 98.20%) -0.76015 ( 1.80%) -0.85094 24 143.73 -0.82099 ( 98.56%) -0.74374 ( 1.44%) -0.81988 25 149.96 -0.79688 ( 98.78%) -0.73117 ( 1.22%) -0.79608 26 166.23 -0.73872 ( 99.19%) -0.70065 ( 0.81%) -0.73841 27 166.61 -0.73745 ( 99.20%) -0.69999 ( 0.80%) -0.73715 28 171.38 -0.72162 ( 99.28%) -0.69163 ( 0.72%) -0.72141 29 175.78 -0.70743 ( 99.35%) -0.68411 ( 0.65%) -0.70728 30 180.11 -0.69389 ( 99.41%) -0.67691 ( 0.59%) -0.69379 31 185.31 -0.67806 ( 99.47%) -0.66847 ( 0.53%) -0.67801 32 189.33 -0.66619 ( 99.52%) -0.66212 ( 0.48%) -0.66617 33 203.72 -0.62588 ( 99.64%) -0.64041 ( 0.36%) -0.62593 34 208.23 -0.61394 ( 99.67%) -0.63393 ( 0.33%) -0.61400 35 209.66 -0.61021 ( 99.68%) -0.63190 ( 0.32%) -0.61028 36 223.52 -0.57555 ( 99.75%) -0.61293 ( 0.25%) -0.57564 37 227.46 -0.56616 ( 99.77%) -0.60776 ( 0.23%) -0.56626 38 231.81 -0.55602 ( 99.78%) -0.60215 ( 0.22%) -0.55612 39 240.64 -0.53612 ( 99.81%) -0.59108 ( 0.19%) -0.53623 40 243.11 -0.53071 ( 99.82%) -0.58805 ( 0.18%) -0.53081 41 246.65 -0.52307 ( 99.83%) -0.58376 ( 0.17%) -0.52317 42 250.40 -0.51513 ( 99.84%) -0.57929 ( 0.16%) -0.51523 43 261.63 -0.49221 ( 99.87%) -0.56630 ( 0.13%) -0.49231 44 279.48 -0.45821 ( 99.90%) -0.54675 ( 0.10%) -0.45830 45 288.71 -0.44171 ( 99.91%) -0.53712 ( 0.09%) -0.44179 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.451E+24 29884.405 183.754 187.448 ROT 0.896E+08 888.752 2.981 39.369 INT 0.404E+32 30773.158 186.735 226.818 TR 0.231E+29 1481.254 4.968 46.001 TOT 32254.4114 191.7034 272.8187 1141.4734 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.514007E-01 0.872052E+00 0.129625E+00 0.742427E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -156.473615284237 Eh :: ::.................................................:: :: total energy -157.216042153810 Eh :: :: zero point energy 0.820651153176 Eh :: :: G(RRHO) w/o ZPVE -0.078224283602 Eh :: :: G(RRHO) contrib. 0.742426869574 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -157.216042153810 Eh | | TOTAL ENTHALPY -156.343990324200 Eh | | TOTAL FREE ENERGY -156.473615284237 Eh | | GRADIENT NORM 0.000241643529 Eh/α | | HOMO-LUMO GAP 0.107859900295 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:21.291 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 52.032 sec * cpu-time: 0 d, 0 h, 6 min, 46.494 sec * ratio c/w: 7.812 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.103 sec * cpu-time: 0 d, 0 h, 0 min, 0.800 sec * ratio c/w: 7.786 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 15.719 sec * cpu-time: 0 d, 0 h, 2 min, 5.701 sec * ratio c/w: 7.997 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 36.045 sec * cpu-time: 0 d, 0 h, 4 min, 38.793 sec * ratio c/w: 7.735 speedup