----------------------------------------------------------- | ===================== | | 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 09:47:29.193 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 8 ######################################################################## [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 271 : : # atomic orbitals 270 : : # shells 156 : : # electrons 285 : : 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 -157.9515752 -0.157952E+03 0.354E-05 0.16 0.0 T 2 -157.9515752 0.298996E-10 0.911E-05 0.16 109.8 T 3 -157.9515752 -0.308944E-10 0.234E-05 0.16 427.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7308104 -19.8864 ... ... ... ... 137 2.0000 -0.3675442 -10.0014 138 2.0000 -0.3612906 -9.8312 139 2.0000 -0.3563508 -9.6968 140 2.0000 -0.3549226 -9.6579 141 2.0000 -0.3351805 -9.1207 142 1.7347 -0.2983865 -8.1195 143 1.2113 -0.2963879 -8.0651 (HOMO) 144 0.0452 -0.2906142 -7.9080 (LUMO) 145 0.0087 -0.2890147 -7.8645 146 0.0001 -0.2847758 -7.7491 147 -0.2527034 -6.8764 148 -0.2514798 -6.8431 ... ... ... 270 1.5345055 41.7560 ------------------------------------------------------------- HL-Gap 0.0057737 Eh 0.1571 eV Fermi-level -0.2954598 Eh -8.0399 eV SCC (total) 0 d, 0 h, 0 min, 0.138 sec SCC setup ... 0 min, 0.004 sec ( 2.934%) Dispersion ... 0 min, 0.004 sec ( 2.772%) classical contributions ... 0 min, 0.000 sec ( 0.268%) integral evaluation ... 0 min, 0.015 sec ( 10.954%) iterations ... 0 min, 0.048 sec ( 34.381%) molecular gradient ... 0 min, 0.066 sec ( 47.514%) printout ... 0 min, 0.002 sec ( 1.149%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -155.971586287610 Eh :: :: total w/o Gsasa/hb -155.924696176044 Eh :: :: gradient norm 0.097302865203 Eh/a0 :: :: HOMO-LUMO gap 0.157110003262 eV :: ::.................................................:: :: SCC energy -157.951575235249 Eh :: :: -> isotropic ES 0.163946078699 Eh :: :: -> anisotropic ES 0.027087898265 Eh :: :: -> anisotropic XC 0.114883327962 Eh :: :: -> dispersion -0.145626006620 Eh :: :: -> Gsolv -0.068308065093 Eh :: :: -> Gelec -0.021417953527 Eh :: :: -> Gsasa -0.051413991437 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.973446690277 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 300 : : ANC micro-cycles 20 : : degrees of freedom 294 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0044668194850582E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010113 0.010195 0.010268 0.010279 0.010441 0.010483 0.010571 0.010682 0.010757 0.010802 0.010958 Highest eigenvalues 2.095017 2.100589 2.127235 2.136651 2.136758 2.293067 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -157.9515752 -0.157952E+03 0.250E-05 0.16 0.0 T 2 -157.9515752 0.321734E-10 0.847E-05 0.16 118.0 T 3 -157.9515752 -0.343334E-10 0.205E-05 0.16 486.8 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.065 sec * total energy : -155.9715863 Eh change -0.1421085E-11 Eh gradient norm : 0.0973029 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3786369 α lambda -0.2387126E-01 maximum displ.: 0.1128879 α in ANC's #67, #66, #72, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -158.0618625 -0.158062E+03 0.355E-01 0.23 0.0 T 2 -158.0580296 0.383290E-02 0.883E-01 0.21 1.0 T 3 -158.0632397 -0.521015E-02 0.192E-01 0.18 1.0 T 4 -158.0634206 -0.180907E-03 0.121E-01 0.17 1.0 T 5 -158.0634516 -0.309747E-04 0.120E-01 0.20 1.0 T 6 -158.0634925 -0.408977E-04 0.619E-02 0.21 1.0 T 7 -158.0635404 -0.478543E-04 0.165E-02 0.18 1.0 T 8 -158.0635456 -0.521714E-05 0.847E-03 0.19 1.2 T 9 -158.0635476 -0.197568E-05 0.394E-03 0.19 2.5 T 10 -158.0635478 -0.282523E-06 0.239E-03 0.19 4.2 T 11 -158.0635479 -0.450028E-07 0.159E-03 0.19 6.3 T 12 -158.0635479 -0.433771E-07 0.563E-04 0.19 17.8 T 13 -158.0635479 -0.126630E-08 0.288E-04 0.19 34.7 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.065 sec * total energy : -155.9886160 Eh change -0.1702970E-01 Eh gradient norm : 0.0438511 Eh/α predicted -0.1364882E-01 ( -19.85%) displ. norm : 0.4253785 α lambda -0.9533071E-02 maximum displ.: 0.1317352 α in ANC's #66, #32, #67, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -158.1207464 -0.158121E+03 0.557E-01 0.25 0.0 T 2 -158.1095344 0.112120E-01 0.152E+00 0.31 1.0 T 3 -158.1238849 -0.143506E-01 0.242E-01 0.25 1.0 T 4 -158.1246244 -0.739487E-03 0.174E-01 0.21 1.0 T 5 -158.1246670 -0.425563E-04 0.198E-01 0.23 1.0 T 6 -158.1248597 -0.192696E-03 0.593E-02 0.25 1.0 T 7 -158.1248932 -0.335400E-04 0.228E-02 0.23 1.0 T 8 -158.1248949 -0.171628E-05 0.754E-03 0.23 1.3 T 9 -158.1248955 -0.530950E-06 0.340E-03 0.23 2.9 T 10 -158.1248955 -0.820224E-07 0.331E-03 0.23 3.0 T 11 -158.1248956 -0.897538E-07 0.901E-04 0.23 11.1 T 12 -158.1248957 -0.214243E-07 0.537E-04 0.23 18.6 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.066 sec * total energy : -155.9915070 Eh change -0.2891035E-02 Eh gradient norm : 0.0315958 Eh/α predicted -0.5632878E-02 ( 94.84%) displ. norm : 0.4328327 α lambda -0.6747138E-02 maximum displ.: 0.2319445 α in ANC's #32, #33, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -158.1351770 -0.158135E+03 0.474E-01 0.22 0.0 T 2 -158.1311253 0.405161E-02 0.119E+00 0.29 1.0 T 3 -158.1358447 -0.471940E-02 0.267E-01 0.26 1.0 T 4 -158.1357094 0.135354E-03 0.273E-01 0.23 1.0 T 5 -158.1362520 -0.542605E-03 0.361E-02 0.24 1.0 T 6 -158.1362610 -0.900186E-05 0.138E-02 0.25 1.0 T 7 -158.1362613 -0.270800E-06 0.146E-02 0.25 1.0 T 8 -158.1362621 -0.791624E-06 0.683E-03 0.25 1.5 T 9 -158.1362623 -0.242079E-06 0.243E-03 0.25 4.1 T 10 -158.1362623 -0.340290E-07 0.169E-03 0.25 5.9 T 11 -158.1362624 -0.549122E-07 0.764E-04 0.25 13.1 T 12 -158.1362624 -0.636996E-08 0.269E-04 0.25 37.1 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.066 sec * total energy : -155.9900614 Eh change 0.1445576E-02 Eh gradient norm : 0.0508466 Eh/α predicted -0.4005632E-02 (-377.10%) displ. norm : 0.2591440 α lambda -0.7616644E-02 maximum displ.: 0.1114140 α in ANC's #32, #15, #33, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -158.1155039 -0.158116E+03 0.502E-01 0.22 0.0 T 2 -158.1045073 0.109966E-01 0.154E+00 0.13 1.0 T 3 -158.1175342 -0.130269E-01 0.222E-01 0.24 1.0 T 4 -158.1180534 -0.519207E-03 0.133E-01 0.26 1.0 T 5 -158.1180882 -0.347890E-04 0.138E-01 0.21 1.0 T 6 -158.1181742 -0.859685E-04 0.570E-02 0.21 1.0 T 7 -158.1182209 -0.466834E-04 0.145E-02 0.23 1.0 T 8 -158.1182219 -0.102663E-05 0.451E-03 0.23 2.2 T 9 -158.1182221 -0.192575E-06 0.222E-03 0.23 4.5 T 10 -158.1182222 -0.650897E-07 0.142E-03 0.23 7.1 T 11 -158.1182222 -0.275658E-07 0.915E-04 0.23 10.9 T 12 -158.1182222 -0.233233E-07 0.349E-04 0.23 28.7 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.066 sec * total energy : -155.9936989 Eh change -0.3637452E-02 Eh gradient norm : 0.0222159 Eh/α predicted -0.4064075E-02 ( 11.73%) displ. norm : 0.1814653 α lambda -0.8070487E-03 maximum displ.: 0.0602396 α in ANC's #16, #17, #20, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -158.1202460 -0.158120E+03 0.882E-02 0.25 0.0 T 2 -158.1195753 0.670651E-03 0.248E-01 0.25 1.0 T 3 -158.1204511 -0.875772E-03 0.622E-02 0.24 1.0 T 4 -158.1205277 -0.765892E-04 0.345E-02 0.22 1.0 T 5 -158.1205393 -0.116436E-04 0.326E-02 0.23 1.0 T 6 -158.1205442 -0.486767E-05 0.195E-02 0.24 1.0 T 7 -158.1205474 -0.318783E-05 0.659E-03 0.23 1.5 T 8 -158.1205479 -0.497823E-06 0.142E-03 0.23 7.0 T 9 -158.1205479 -0.166959E-07 0.713E-04 0.23 14.0 T 10 -158.1205479 -0.586718E-08 0.506E-04 0.23 19.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.065 sec * total energy : -155.9942365 Eh change -0.5375937E-03 Eh gradient norm : 0.0050706 Eh/α predicted -0.4168143E-03 ( -22.47%) displ. norm : 0.3111315 α lambda -0.6301703E-03 maximum displ.: 0.1226587 α in ANC's #16, #20, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -158.1197896 -0.158120E+03 0.742E-02 0.25 0.0 T 2 -158.1194494 0.340197E-03 0.207E-01 0.25 1.0 T 3 -158.1198749 -0.425500E-03 0.369E-02 0.24 1.0 T 4 -158.1198821 -0.726535E-05 0.389E-02 0.23 1.0 T 5 -158.1198875 -0.534907E-05 0.371E-02 0.24 1.0 T 6 -158.1199055 -0.180070E-04 0.140E-02 0.24 1.0 T 7 -158.1199073 -0.185479E-05 0.509E-03 0.24 2.0 T 8 -158.1199075 -0.153340E-06 0.134E-03 0.24 7.5 T 9 -158.1199075 -0.168216E-07 0.573E-04 0.24 17.5 T 10 -158.1199075 -0.328293E-08 0.528E-04 0.24 19.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.065 sec * total energy : -155.9947163 Eh change -0.4798000E-03 Eh gradient norm : 0.0104949 Eh/α predicted -0.3455880E-03 ( -27.97%) displ. norm : 0.4304270 α lambda -0.6305280E-03 maximum displ.: 0.1627202 α in ANC's #9, #16, #17, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -158.1202294 -0.158120E+03 0.621E-02 0.24 0.0 T 2 -158.1201883 0.410687E-04 0.102E-01 0.24 1.0 T 3 -158.1202346 -0.462480E-04 0.556E-02 0.24 1.0 T 4 -158.1202354 -0.773641E-06 0.425E-02 0.24 1.0 T 5 -158.1202428 -0.745860E-05 0.209E-02 0.24 1.0 T 6 -158.1202453 -0.245994E-05 0.891E-03 0.24 1.1 T 7 -158.1202458 -0.560944E-06 0.153E-03 0.24 6.5 T 8 -158.1202459 -0.296869E-07 0.122E-03 0.24 8.2 T 9 -158.1202459 -0.320236E-07 0.607E-04 0.24 16.5 T 10 -158.1202459 -0.569844E-08 0.358E-04 0.24 27.9 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.066 sec * total energy : -155.9951539 Eh change -0.4376039E-03 Eh gradient norm : 0.0091558 Eh/α predicted -0.3736735E-03 ( -14.61%) displ. norm : 0.3153232 α lambda -0.3188869E-03 maximum displ.: 0.1465113 α in ANC's #9, #8, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -158.1216627 -0.158122E+03 0.560E-02 0.25 0.0 T 2 -158.1215847 0.779949E-04 0.140E-01 0.24 1.0 T 3 -158.1216793 -0.945815E-04 0.311E-02 0.24 1.0 T 4 -158.1216656 0.137594E-04 0.362E-02 0.25 1.0 T 5 -158.1216801 -0.145686E-04 0.245E-02 0.24 1.0 T 6 -158.1216852 -0.503379E-05 0.681E-03 0.24 1.5 T 7 -158.1216861 -0.976131E-06 0.251E-03 0.24 4.0 T 8 -158.1216862 -0.910995E-07 0.119E-03 0.24 8.4 T 9 -158.1216862 -0.534195E-08 0.391E-04 0.24 25.6 T 10 -158.1216862 -0.468827E-08 0.305E-04 0.24 32.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.066 sec * total energy : -155.9953856 Eh change -0.2317169E-03 Eh gradient norm : 0.0051191 Eh/α predicted -0.1752989E-03 ( -24.35%) displ. norm : 0.2870478 α lambda -0.2480735E-03 maximum displ.: 0.1459831 α in ANC's #9, #8, #14, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -158.1238593 -0.158124E+03 0.451E-02 0.25 0.0 T 2 -158.1237948 0.644997E-04 0.113E-01 0.24 1.0 T 3 -158.1238725 -0.776601E-04 0.266E-02 0.24 1.0 T 4 -158.1238578 0.147276E-04 0.290E-02 0.25 1.0 T 5 -158.1238740 -0.162711E-04 0.189E-02 0.24 1.0 T 6 -158.1238785 -0.447352E-05 0.581E-03 0.24 1.7 T 7 -158.1238790 -0.485280E-06 0.216E-03 0.24 4.6 T 8 -158.1238790 -0.317042E-07 0.979E-04 0.24 10.2 T 9 -158.1238790 -0.841993E-08 0.297E-04 0.24 33.6 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.065 sec * total energy : -155.9955749 Eh change -0.1892956E-03 Eh gradient norm : 0.0028738 Eh/α predicted -0.1342591E-03 ( -29.07%) displ. norm : 0.3216264 α lambda -0.2341212E-03 maximum displ.: 0.1636983 α in ANC's #9, #8, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -158.1247330 -0.158125E+03 0.588E-02 0.25 0.0 T 2 -158.1246248 0.108174E-03 0.165E-01 0.24 1.0 T 3 -158.1247478 -0.122962E-03 0.258E-02 0.25 1.0 T 4 -158.1247252 0.226420E-04 0.424E-02 0.25 1.0 T 5 -158.1247436 -0.184704E-04 0.210E-02 0.25 1.0 T 6 -158.1247525 -0.889955E-05 0.459E-03 0.25 2.2 T 7 -158.1247528 -0.260701E-06 0.250E-03 0.25 4.0 T 8 -158.1247529 -0.611868E-07 0.102E-03 0.25 9.8 T 9 -158.1247529 -0.759607E-08 0.287E-04 0.25 34.8 T 10 -158.1247529 -0.166648E-08 0.285E-04 0.25 35.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.066 sec * total energy : -155.9957541 Eh change -0.1791997E-03 Eh gradient norm : 0.0050103 Eh/α predicted -0.1291723E-03 ( -27.92%) displ. norm : 0.3366808 α lambda -0.2046177E-03 maximum displ.: 0.1685910 α in ANC's #9, #8, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -158.1245463 -0.158125E+03 0.557E-02 0.25 0.0 T 2 -158.1244658 0.805187E-04 0.153E-01 0.25 1.0 T 3 -158.1245551 -0.893337E-04 0.235E-02 0.25 1.0 T 4 -158.1245412 0.138694E-04 0.475E-02 0.25 1.0 T 5 -158.1245546 -0.133726E-04 0.123E-02 0.25 1.0 T 6 -158.1245561 -0.151513E-05 0.383E-03 0.25 2.6 T 7 -158.1245562 -0.118465E-06 0.103E-03 0.25 9.7 T 8 -158.1245563 -0.222597E-07 0.791E-04 0.25 12.6 T 9 -158.1245563 -0.545324E-08 0.300E-04 0.25 33.3 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.066 sec * total energy : -155.9959097 Eh change -0.1555866E-03 Eh gradient norm : 0.0049008 Eh/α predicted -0.1139105E-03 ( -26.79%) displ. norm : 0.3158748 α lambda -0.1643015E-03 maximum displ.: 0.1551333 α in ANC's #9, #8, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -158.1236980 -0.158124E+03 0.495E-02 0.25 0.0 T 2 -158.1236308 0.672167E-04 0.119E-01 0.25 1.0 T 3 -158.1237088 -0.780212E-04 0.235E-02 0.25 1.0 T 4 -158.1236845 0.242446E-04 0.241E-02 0.24 1.0 T 5 -158.1237109 -0.263573E-04 0.745E-03 0.25 1.3 T 6 -158.1237113 -0.397289E-06 0.707E-03 0.25 1.4 T 7 -158.1237116 -0.281697E-06 0.209E-03 0.25 4.8 T 8 -158.1237116 0.736264E-09 0.104E-03 0.25 9.6 T 9 -158.1237116 -0.185231E-07 0.244E-04 0.25 40.9 T 10 -158.1237116 -0.332790E-08 0.118E-04 0.25 84.5 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.065 sec * total energy : -155.9960365 Eh change -0.1267759E-03 Eh gradient norm : 0.0028190 Eh/α predicted -0.9034802E-04 ( -28.73%) displ. norm : 0.3128478 α lambda -0.1483589E-03 maximum displ.: 0.1482790 α in ANC's #9, #8, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -158.1230205 -0.158123E+03 0.481E-02 0.24 0.0 T 2 -158.1229603 0.601350E-04 0.108E-01 0.25 1.0 T 3 -158.1230345 -0.741343E-04 0.260E-02 0.24 1.0 T 4 -158.1229867 0.477920E-04 0.300E-02 0.23 1.0 T 5 -158.1230357 -0.490251E-04 0.251E-02 0.24 1.0 T 6 -158.1230395 -0.379656E-05 0.625E-03 0.24 1.6 T 7 -158.1230400 -0.471738E-06 0.248E-03 0.24 4.0 T 8 -158.1230400 -0.362149E-07 0.809E-04 0.24 12.4 T 9 -158.1230400 -0.760829E-08 0.301E-04 0.24 33.2 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.065 sec * total energy : -155.9961508 Eh change -0.1143091E-03 Eh gradient norm : 0.0023713 Eh/α predicted -0.8144142E-04 ( -28.75%) displ. norm : 0.3196981 α lambda -0.1413234E-03 maximum displ.: 0.1418295 α in ANC's #9, #2, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -158.1226311 -0.158123E+03 0.466E-02 0.24 0.0 T 2 -158.1225977 0.333149E-04 0.753E-02 0.24 1.0 T 3 -158.1226393 -0.415595E-04 0.350E-02 0.24 1.0 T 4 -158.1225973 0.419521E-04 0.260E-02 0.23 1.0 T 5 -158.1226426 -0.452605E-04 0.108E-02 0.24 1.0 T 6 -158.1226434 -0.821733E-06 0.578E-03 0.24 1.7 T 7 -158.1226437 -0.290350E-06 0.263E-03 0.24 3.8 T 8 -158.1226437 -0.179051E-07 0.738E-04 0.24 13.6 T 9 -158.1226438 -0.114744E-07 0.247E-04 0.24 40.5 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -155.9962595 Eh change -0.1087140E-03 Eh gradient norm : 0.0035324 Eh/α predicted -0.7788912E-04 ( -28.35%) displ. norm : 0.3092583 α lambda -0.1337605E-03 maximum displ.: 0.1444241 α in ANC's #2, #9, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -158.1228066 -0.158123E+03 0.493E-02 0.23 0.0 T 2 -158.1227753 0.312524E-04 0.924E-02 0.24 1.0 T 3 -158.1228108 -0.355330E-04 0.344E-02 0.23 1.0 T 4 -158.1227915 0.192991E-04 0.369E-02 0.23 1.0 T 5 -158.1228121 -0.205200E-04 0.161E-02 0.23 1.0 T 6 -158.1228142 -0.214751E-05 0.389E-03 0.23 2.6 T 7 -158.1228144 -0.154015E-06 0.176E-03 0.23 5.7 T 8 -158.1228144 -0.266198E-07 0.866E-04 0.23 11.6 T 9 -158.1228144 -0.923526E-08 0.218E-04 0.23 45.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.065 sec * total energy : -155.9963610 Eh change -0.1014823E-03 Eh gradient norm : 0.0035856 Eh/α predicted -0.7327771E-04 ( -27.79%) displ. norm : 0.2712889 α lambda -0.1168197E-03 maximum displ.: 0.1357606 α in ANC's #2, #9, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -158.1234732 -0.158123E+03 0.441E-02 0.23 0.0 T 2 -158.1234618 0.113802E-04 0.635E-02 0.23 1.0 T 3 -158.1234726 -0.107296E-04 0.389E-02 0.23 1.0 T 4 -158.1234729 -0.333033E-06 0.354E-02 0.23 1.0 T 5 -158.1234763 -0.345542E-05 0.106E-02 0.23 1.0 T 6 -158.1234771 -0.765904E-06 0.348E-03 0.23 2.9 T 7 -158.1234772 -0.127347E-06 0.102E-03 0.23 9.8 T 8 -158.1234772 -0.101512E-07 0.874E-04 0.23 11.4 T 9 -158.1234772 -0.527936E-08 0.205E-04 0.23 48.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -155.9964488 Eh change -0.8779800E-04 Eh gradient norm : 0.0027258 Eh/α predicted -0.6271018E-04 ( -28.57%) displ. norm : 0.2421083 α lambda -0.9371563E-04 maximum displ.: 0.1290283 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -158.1240116 -0.158124E+03 0.412E-02 0.22 0.0 T 2 -158.1239831 0.285348E-04 0.917E-02 0.22 1.0 T 3 -158.1240150 -0.318909E-04 0.256E-02 0.22 1.0 T 4 -158.1240102 0.479321E-05 0.308E-02 0.23 1.0 T 5 -158.1240154 -0.520587E-05 0.131E-02 0.22 1.0 T 6 -158.1240168 -0.138779E-05 0.325E-03 0.22 3.1 T 7 -158.1240169 -0.124897E-06 0.114E-03 0.22 8.8 T 8 -158.1240169 -0.436958E-08 0.830E-04 0.22 12.0 T 9 -158.1240169 -0.442009E-08 0.185E-04 0.22 54.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -155.9965202 Eh change -0.7144010E-04 Eh gradient norm : 0.0020781 Eh/α predicted -0.4960844E-04 ( -30.56%) displ. norm : 0.2324342 α lambda -0.8353117E-04 maximum displ.: 0.1292315 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -158.1245148 -0.158125E+03 0.347E-02 0.22 0.0 T 2 -158.1244956 0.191368E-04 0.706E-02 0.22 1.0 T 3 -158.1245176 -0.219180E-04 0.220E-02 0.22 1.0 T 4 -158.1245101 0.748965E-05 0.245E-02 0.23 1.0 T 5 -158.1245183 -0.819385E-05 0.930E-03 0.22 1.1 T 6 -158.1245191 -0.796696E-06 0.339E-03 0.22 2.9 T 7 -158.1245192 -0.116576E-06 0.122E-03 0.22 8.2 T 8 -158.1245192 -0.330820E-08 0.726E-04 0.22 13.8 T 9 -158.1245192 -0.571066E-08 0.192E-04 0.22 52.2 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -155.9965878 Eh change -0.6757848E-04 Eh gradient norm : 0.0021969 Eh/α predicted -0.4402331E-04 ( -34.86%) displ. norm : 0.2845840 α lambda -0.1002455E-03 maximum displ.: 0.1575166 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -158.1247375 -0.158125E+03 0.409E-02 0.22 0.0 T 2 -158.1247020 0.354779E-04 0.101E-01 0.22 1.0 T 3 -158.1247415 -0.395106E-04 0.207E-02 0.22 1.0 T 4 -158.1247341 0.748228E-05 0.288E-02 0.22 1.0 T 5 -158.1247413 -0.725032E-05 0.110E-02 0.22 1.0 T 6 -158.1247426 -0.127473E-05 0.234E-03 0.22 4.3 T 7 -158.1247428 -0.169138E-06 0.119E-03 0.22 8.4 T 8 -158.1247428 -0.185057E-07 0.748E-04 0.22 13.4 T 9 -158.1247428 -0.442876E-08 0.218E-04 0.22 45.8 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -155.9966710 Eh change -0.8318660E-04 Eh gradient norm : 0.0027472 Eh/α predicted -0.5418605E-04 ( -34.86%) displ. norm : 0.3625887 α lambda -0.1226754E-03 maximum displ.: 0.1991813 α in ANC's #2, #4, #6, ... * RMSD in coord.: 0.4129827 α energy gain -0.2508469E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0098870904431232E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010158 0.010275 0.010368 0.010399 0.010508 0.010591 0.010705 0.010795 0.010940 0.010950 0.011350 Highest eigenvalues 2.179099 2.184648 2.230113 2.233553 2.237357 2.432169 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -158.1245199 -0.158125E+03 0.458E-02 0.22 0.0 T 2 -158.1244846 0.353000E-04 0.102E-01 0.22 1.0 T 3 -158.1245238 -0.391729E-04 0.249E-02 0.22 1.0 T 4 -158.1245208 0.294355E-05 0.259E-02 0.22 1.0 T 5 -158.1245242 -0.338253E-05 0.100E-02 0.22 1.0 T 6 -158.1245252 -0.944070E-06 0.253E-03 0.22 4.0 T 7 -158.1245252 -0.474089E-07 0.101E-03 0.22 9.9 T 8 -158.1245252 -0.201929E-07 0.567E-04 0.22 17.6 T 9 -158.1245252 -0.216212E-08 0.294E-04 0.22 34.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -155.9967727 Eh change -0.1017169E-03 Eh gradient norm : 0.0031498 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0471177 α lambda -0.4540024E-04 maximum displ.: 0.0167699 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -158.1246335 -0.158125E+03 0.124E-02 0.22 0.0 T 2 -158.1246311 0.245855E-05 0.169E-02 0.22 1.0 T 3 -158.1246350 -0.392374E-05 0.113E-02 0.22 1.0 T 4 -158.1246328 0.217415E-05 0.877E-03 0.22 1.1 T 5 -158.1246353 -0.250737E-05 0.370E-03 0.22 2.7 T 6 -158.1246355 -0.112538E-06 0.189E-03 0.22 5.3 T 7 -158.1246355 -0.162375E-07 0.108E-03 0.22 9.3 T 8 -158.1246355 -0.537969E-08 0.317E-04 0.22 31.5 T 9 -158.1246355 -0.127750E-08 0.125E-04 0.22 80.2 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.066 sec * total energy : -155.9968121 Eh change -0.3940943E-04 Eh gradient norm : 0.0017801 Eh/α predicted -0.2382183E-04 ( -39.55%) displ. norm : 0.3231380 α lambda -0.1641292E-03 maximum displ.: 0.1235598 α in ANC's #6, #2, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -158.1243216 -0.158124E+03 0.841E-02 0.22 0.0 T 2 -158.1241210 0.200650E-03 0.195E-01 0.24 1.0 T 3 -158.1243629 -0.241934E-03 0.453E-02 0.22 1.0 T 4 -158.1242885 0.744465E-04 0.586E-02 0.21 1.0 T 5 -158.1243724 -0.839327E-04 0.304E-02 0.22 1.0 T 6 -158.1243780 -0.561315E-05 0.847E-03 0.22 1.2 T 7 -158.1243790 -0.995532E-06 0.403E-03 0.22 2.5 T 8 -158.1243791 -0.109481E-06 0.196E-03 0.22 5.1 T 9 -158.1243792 -0.383390E-07 0.713E-04 0.22 14.0 T 10 -158.1243792 -0.604459E-08 0.391E-04 0.22 25.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.066 sec * total energy : -155.9966852 Eh change 0.1269414E-03 Eh gradient norm : 0.0099027 Eh/α predicted -0.8587321E-04 (-167.65%) displ. norm : 0.0539738 α lambda -0.3087427E-03 maximum displ.: 0.0262037 α in ANC's #40, #41, #39, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -158.1248258 -0.158125E+03 0.497E-02 0.22 0.0 T 2 -158.1247866 0.391846E-04 0.993E-02 0.22 1.0 T 3 -158.1248339 -0.473744E-04 0.306E-02 0.22 1.0 T 4 -158.1248289 0.508384E-05 0.345E-02 0.22 1.0 T 5 -158.1248384 -0.953193E-05 0.159E-02 0.22 1.0 T 6 -158.1248394 -0.102810E-05 0.267E-03 0.22 3.7 T 7 -158.1248395 -0.744806E-07 0.898E-04 0.22 11.1 T 8 -158.1248395 -0.217949E-08 0.807E-04 0.22 12.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.066 sec * total energy : -155.9968733 Eh change -0.1881314E-03 Eh gradient norm : 0.0046623 Eh/α predicted -0.1548256E-03 ( -17.70%) displ. norm : 0.0731542 α lambda -0.8722453E-04 maximum displ.: 0.0287722 α in ANC's #23, #14, #40, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -158.1249175 -0.158125E+03 0.235E-02 0.22 0.0 T 2 -158.1248954 0.221145E-04 0.572E-02 0.22 1.0 T 3 -158.1249233 -0.279478E-04 0.126E-02 0.22 1.0 T 4 -158.1249161 0.717661E-05 0.131E-02 0.23 1.0 T 5 -158.1249249 -0.876035E-05 0.524E-03 0.22 1.9 T 6 -158.1249251 -0.210581E-06 0.430E-03 0.22 2.3 T 7 -158.1249252 -0.926794E-07 0.218E-03 0.22 4.6 T 8 -158.1249252 -0.180074E-07 0.419E-04 0.22 23.9 T 9 -158.1249252 -0.279570E-08 0.215E-04 0.22 46.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -155.9969208 Eh change -0.4752208E-04 Eh gradient norm : 0.0011036 Eh/α predicted -0.4385061E-04 ( -7.73%) displ. norm : 0.0853200 α lambda -0.1928771E-04 maximum displ.: 0.0457826 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -158.1246360 -0.158125E+03 0.101E-02 0.22 0.0 T 2 -158.1246345 0.147369E-05 0.145E-02 0.22 1.0 T 3 -158.1246363 -0.179029E-05 0.942E-03 0.22 1.1 T 4 -158.1246344 0.187962E-05 0.740E-03 0.22 1.4 T 5 -158.1246365 -0.211466E-05 0.194E-03 0.22 5.2 T 6 -158.1246366 -0.318100E-07 0.143E-03 0.22 7.0 T 7 -158.1246366 -0.248705E-07 0.465E-04 0.22 21.5 T 8 -158.1246366 -0.151135E-08 0.199E-04 0.22 50.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -155.9969464 Eh change -0.2562463E-04 Eh gradient norm : 0.0009048 Eh/α predicted -0.9675251E-05 ( -62.24%) displ. norm : 0.2603897 α lambda -0.5170260E-04 maximum displ.: 0.1353592 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -158.1239824 -0.158124E+03 0.276E-02 0.23 0.0 T 2 -158.1239803 0.208113E-05 0.182E-02 0.22 1.0 T 3 -158.1239606 0.196856E-04 0.279E-02 0.23 1.0 T 4 -158.1239814 -0.207289E-04 0.144E-02 0.23 1.0 T 5 -158.1239849 -0.358662E-05 0.355E-03 0.23 2.8 T 6 -158.1239851 -0.145991E-06 0.142E-03 0.22 7.0 T 7 -158.1239851 0.438578E-08 0.175E-03 0.22 5.7 T 8 -158.1239851 -0.138682E-07 0.816E-04 0.22 12.2 T 9 -158.1239851 -0.895216E-08 0.174E-04 0.22 57.5 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -155.9970100 Eh change -0.6355962E-04 Eh gradient norm : 0.0011563 Eh/α predicted -0.2663332E-04 ( -58.10%) displ. norm : 0.4127446 α lambda -0.6084806E-04 maximum displ.: 0.2171536 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -158.1232883 -0.158123E+03 0.394E-02 0.23 0.0 T 2 -158.1232890 -0.728734E-06 0.295E-02 0.22 1.0 T 3 -158.1232732 0.158096E-04 0.623E-02 0.23 1.0 T 4 -158.1232886 -0.153367E-04 0.133E-02 0.23 1.0 T 5 -158.1232915 -0.296077E-05 0.506E-03 0.23 2.0 T 6 -158.1232918 -0.314731E-06 0.554E-03 0.23 1.8 T 7 -158.1232919 -0.116340E-06 0.101E-03 0.23 9.9 T 8 -158.1232920 -0.116998E-07 0.464E-04 0.23 21.6 T 9 -158.1232920 -0.554201E-08 0.270E-04 0.23 37.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.065 sec * total energy : -155.9970816 Eh change -0.7161192E-04 Eh gradient norm : 0.0013434 Eh/α predicted -0.3272910E-04 ( -54.30%) displ. norm : 0.4098937 α lambda -0.5035208E-04 maximum displ.: 0.2233652 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -158.1233873 -0.158123E+03 0.354E-02 0.23 0.0 T 2 -158.1233838 0.354157E-05 0.434E-02 0.23 1.0 T 3 -158.1233862 -0.245031E-05 0.347E-02 0.23 1.0 T 4 -158.1233864 -0.142391E-06 0.219E-02 0.23 1.0 T 5 -158.1233897 -0.330599E-05 0.644E-03 0.23 1.6 T 6 -158.1233900 -0.369093E-06 0.317E-03 0.23 3.2 T 7 -158.1233901 -0.745473E-07 0.120E-03 0.23 8.4 T 8 -158.1233901 -0.171745E-07 0.747E-04 0.23 13.4 T 9 -158.1233901 -0.348282E-08 0.200E-04 0.23 50.1 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -155.9971436 Eh change -0.6202728E-04 Eh gradient norm : 0.0015412 Eh/α predicted -0.2705698E-04 ( -56.38%) displ. norm : 0.4435562 α lambda -0.5625014E-04 maximum displ.: 0.2454882 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -158.1238427 -0.158124E+03 0.372E-02 0.23 0.0 T 2 -158.1238279 0.148806E-04 0.649E-02 0.23 1.0 T 3 -158.1238445 -0.166359E-04 0.279E-02 0.23 1.0 T 4 -158.1238436 0.938039E-06 0.251E-02 0.23 1.0 T 5 -158.1238468 -0.321916E-05 0.579E-03 0.23 1.7 T 6 -158.1238472 -0.406613E-06 0.532E-03 0.23 1.9 T 7 -158.1238473 -0.131426E-06 0.116E-03 0.23 8.6 T 8 -158.1238473 -0.213213E-07 0.805E-04 0.23 12.4 T 9 -158.1238473 -0.528445E-08 0.282E-04 0.23 35.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -155.9972156 Eh change -0.7195281E-04 Eh gradient norm : 0.0015740 Eh/α predicted -0.3058964E-04 ( -57.49%) displ. norm : 0.5604615 α lambda -0.7463460E-04 maximum displ.: 0.3149637 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -158.1238251 -0.158124E+03 0.482E-02 0.23 0.0 T 2 -158.1238015 0.235981E-04 0.897E-02 0.23 1.0 T 3 -158.1238294 -0.278806E-04 0.332E-02 0.23 1.0 T 4 -158.1238242 0.522253E-05 0.350E-02 0.23 1.0 T 5 -158.1238319 -0.775204E-05 0.982E-03 0.23 1.0 T 6 -158.1238328 -0.820337E-06 0.551E-03 0.23 1.8 T 7 -158.1238330 -0.221784E-06 0.194E-03 0.23 5.2 T 8 -158.1238330 -0.419671E-07 0.108E-03 0.23 9.2 T 9 -158.1238330 -0.981871E-08 0.315E-04 0.23 31.8 T 10 -158.1238330 -0.180634E-08 0.197E-04 0.23 50.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.066 sec * total energy : -155.9973083 Eh change -0.9268080E-04 Eh gradient norm : 0.0011187 Eh/α predicted -0.4253021E-04 ( -54.11%) displ. norm : 0.5771808 α lambda -0.7321059E-04 maximum displ.: 0.3293533 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -158.1241876 -0.158124E+03 0.560E-02 0.22 0.0 T 2 -158.1241295 0.580876E-04 0.126E-01 0.23 1.0 T 3 -158.1241949 -0.654697E-04 0.328E-02 0.22 1.0 T 4 -158.1241903 0.461288E-05 0.356E-02 0.22 1.0 T 5 -158.1241977 -0.736022E-05 0.451E-03 0.23 2.2 T 6 -158.1241983 -0.564501E-06 0.663E-03 0.22 1.5 T 7 -158.1241984 -0.196251E-06 0.158E-03 0.22 6.3 T 8 -158.1241985 -0.344132E-07 0.126E-03 0.22 8.0 T 9 -158.1241985 -0.103107E-07 0.352E-04 0.22 28.4 T 10 -158.1241985 -0.219089E-08 0.194E-04 0.22 51.4 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.066 sec * total energy : -155.9973970 Eh change -0.8877536E-04 Eh gradient norm : 0.0009813 Eh/α predicted -0.4203180E-04 ( -52.65%) displ. norm : 0.5234486 α lambda -0.5756432E-04 maximum displ.: 0.3031269 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -158.1240074 -0.158124E+03 0.497E-02 0.22 0.0 T 2 -158.1239760 0.314925E-04 0.977E-02 0.22 1.0 T 3 -158.1240128 -0.368538E-04 0.317E-02 0.22 1.0 T 4 -158.1240043 0.854653E-05 0.330E-02 0.22 1.0 T 5 -158.1240154 -0.110999E-04 0.579E-03 0.22 1.7 T 6 -158.1240160 -0.688708E-06 0.414E-03 0.22 2.4 T 7 -158.1240161 -0.462630E-07 0.249E-03 0.22 4.0 T 8 -158.1240161 -0.510154E-07 0.102E-03 0.22 9.8 T 9 -158.1240162 -0.981026E-08 0.306E-04 0.22 32.7 T 10 -158.1240162 -0.203499E-08 0.174E-04 0.22 57.4 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.066 sec * total energy : -155.9974671 Eh change -0.7010197E-04 Eh gradient norm : 0.0010643 Eh/α predicted -0.3228925E-04 ( -53.94%) displ. norm : 0.4245113 α lambda -0.4669498E-04 maximum displ.: 0.2489495 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -158.1247818 -0.158125E+03 0.500E-02 0.22 0.0 T 2 -158.1247268 0.550179E-04 0.126E-01 0.22 1.0 T 3 -158.1247881 -0.613107E-04 0.240E-02 0.22 1.0 T 4 -158.1247832 0.494774E-05 0.281E-02 0.22 1.0 T 5 -158.1247893 -0.615288E-05 0.340E-03 0.22 2.9 T 6 -158.1247897 -0.364165E-06 0.234E-03 0.22 4.3 T 7 -158.1247897 -0.131835E-07 0.193E-03 0.22 5.2 T 8 -158.1247897 -0.300143E-07 0.949E-04 0.22 10.5 T 9 -158.1247897 -0.440815E-08 0.295E-04 0.22 33.9 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -155.9975235 Eh change -0.5631855E-04 Eh gradient norm : 0.0009993 Eh/α predicted -0.2521957E-04 ( -55.22%) displ. norm : 0.3631080 α lambda -0.3925123E-04 maximum displ.: 0.2167274 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -158.1245329 -0.158125E+03 0.366E-02 0.22 0.0 T 2 -158.1245199 0.130338E-04 0.650E-02 0.22 1.0 T 3 -158.1245351 -0.151896E-04 0.243E-02 0.22 1.0 T 4 -158.1245299 0.516713E-05 0.158E-02 0.21 1.0 T 5 -158.1245365 -0.656316E-05 0.400E-03 0.22 2.5 T 6 -158.1245368 -0.310400E-06 0.224E-03 0.22 4.5 T 7 -158.1245368 -0.354703E-08 0.172E-03 0.22 5.8 T 8 -158.1245368 -0.228983E-07 0.849E-04 0.22 11.8 T 9 -158.1245368 -0.466738E-08 0.242E-04 0.22 41.2 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.066 sec * total energy : -155.9975718 Eh change -0.4836169E-04 Eh gradient norm : 0.0009733 Eh/α predicted -0.2078097E-04 ( -57.03%) displ. norm : 0.3629965 α lambda -0.4076603E-04 maximum displ.: 0.2183260 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -158.1248092 -0.158125E+03 0.438E-02 0.21 0.0 T 2 -158.1247738 0.354479E-04 0.103E-01 0.22 1.0 T 3 -158.1248134 -0.395811E-04 0.217E-02 0.22 1.0 T 4 -158.1248104 0.292339E-05 0.181E-02 0.21 1.0 T 5 -158.1248142 -0.377761E-05 0.315E-03 0.22 3.2 T 6 -158.1248144 -0.205807E-06 0.290E-03 0.22 3.4 T 7 -158.1248145 -0.426235E-07 0.125E-03 0.22 8.0 T 8 -158.1248145 -0.173417E-07 0.620E-04 0.22 16.1 T 9 -158.1248145 -0.355610E-08 0.325E-04 0.22 30.7 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.066 sec * total energy : -155.9976200 Eh change -0.4814711E-04 Eh gradient norm : 0.0009118 Eh/α predicted -0.2157974E-04 ( -55.18%) displ. norm : 0.3540742 α lambda -0.3266218E-04 maximum displ.: 0.2187374 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -158.1243678 -0.158124E+03 0.372E-02 0.21 0.0 T 2 -158.1243572 0.105519E-04 0.611E-02 0.22 1.0 T 3 -158.1243690 -0.118109E-04 0.261E-02 0.21 1.0 T 4 -158.1243673 0.174341E-05 0.161E-02 0.21 1.0 T 5 -158.1243708 -0.349866E-05 0.364E-03 0.22 2.7 T 6 -158.1243710 -0.206353E-06 0.408E-03 0.21 2.5 T 7 -158.1243710 -0.741399E-07 0.891E-04 0.21 11.2 T 8 -158.1243711 -0.129012E-07 0.555E-04 0.21 18.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -155.9976557 Eh change -0.3570669E-04 Eh gradient norm : 0.0008768 Eh/α predicted -0.1724382E-04 ( -51.71%) displ. norm : 0.2008438 α lambda -0.1712354E-04 maximum displ.: 0.1301875 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -158.1248124 -0.158125E+03 0.204E-02 0.21 0.0 T 2 -158.1248122 0.195580E-06 0.176E-02 0.21 1.0 T 3 -158.1248109 0.132325E-05 0.236E-02 0.21 1.0 T 4 -158.1248120 -0.106491E-05 0.103E-02 0.21 1.0 T 5 -158.1248132 -0.118239E-05 0.174E-03 0.21 5.7 T 6 -158.1248132 -0.662523E-07 0.233E-03 0.21 4.3 T 7 -158.1248132 -0.206108E-07 0.615E-04 0.21 16.3 T 8 -158.1248132 -0.440693E-08 0.302E-04 0.21 33.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.066 sec * total energy : -155.9976753 Eh change -0.1964199E-04 Eh gradient norm : 0.0007807 Eh/α predicted -0.8717752E-05 ( -55.62%) displ. norm : 0.1572960 α lambda -0.1655596E-04 maximum displ.: 0.1062641 α in ANC's #2, #5, #16, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -158.1249098 -0.158125E+03 0.187E-02 0.21 0.0 T 2 -158.1249079 0.185923E-05 0.237E-02 0.21 1.0 T 3 -158.1249093 -0.142055E-05 0.164E-02 0.21 1.0 T 4 -158.1249098 -0.509981E-06 0.121E-02 0.22 1.0 T 5 -158.1249104 -0.563039E-06 0.970E-04 0.22 10.3 T 6 -158.1249104 -0.316070E-07 0.605E-04 0.21 16.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.066 sec * total energy : -155.9976952 Eh change -0.1992364E-04 Eh gradient norm : 0.0006069 Eh/α predicted -0.8370145E-05 ( -57.99%) displ. norm : 0.1536883 α lambda -0.1778111E-04 maximum displ.: 0.1016991 α in ANC's #2, #14, #8, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -158.1253202 -0.158125E+03 0.236E-02 0.22 0.0 T 2 -158.1253101 0.100147E-04 0.529E-02 0.22 1.0 T 3 -158.1253212 -0.110348E-04 0.126E-02 0.22 1.0 T 4 -158.1253209 0.295582E-06 0.108E-02 0.22 1.0 T 5 -158.1253214 -0.544358E-06 0.138E-03 0.22 7.2 T 6 -158.1253214 -0.228390E-07 0.215E-03 0.22 4.7 T 7 -158.1253215 -0.222117E-07 0.410E-04 0.22 24.4 T 8 -158.1253215 -0.339946E-08 0.259E-04 0.22 38.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.065 sec * total energy : -155.9977160 Eh change -0.2079670E-04 Eh gradient norm : 0.0005291 Eh/α predicted -0.8986957E-05 ( -56.79%) displ. norm : 0.1606020 α lambda -0.1549249E-04 maximum displ.: 0.1055796 α in ANC's #2, #14, #8, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -158.1249355 -0.158125E+03 0.262E-02 0.22 0.0 T 2 -158.1249210 0.145133E-04 0.629E-02 0.22 1.0 T 3 -158.1249369 -0.159096E-04 0.127E-02 0.22 1.0 T 4 -158.1249364 0.510161E-06 0.118E-02 0.22 1.0 T 5 -158.1249370 -0.662607E-06 0.352E-03 0.22 2.8 T 6 -158.1249371 -0.765348E-07 0.113E-03 0.22 8.8 T 7 -158.1249371 -0.625860E-08 0.426E-04 0.22 23.5 T 8 -158.1249371 -0.328097E-08 0.311E-04 0.22 32.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -155.9977343 Eh change -0.1822543E-04 Eh gradient norm : 0.0006001 Eh/α predicted -0.7839830E-05 ( -56.98%) displ. norm : 0.1342734 α lambda -0.1293941E-04 maximum displ.: 0.0884590 α in ANC's #2, #8, #14, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -158.1255801 -0.158126E+03 0.212E-02 0.22 0.0 T 2 -158.1255713 0.878666E-05 0.495E-02 0.22 1.0 T 3 -158.1255810 -0.964195E-05 0.105E-02 0.22 1.0 T 4 -158.1255808 0.131004E-06 0.629E-03 0.22 1.6 T 5 -158.1255811 -0.269177E-06 0.181E-03 0.22 5.5 T 6 -158.1255811 -0.220452E-07 0.138E-03 0.22 7.2 T 7 -158.1255811 -0.747016E-08 0.361E-04 0.22 27.7 T 8 -158.1255811 -0.234007E-08 0.134E-04 0.22 74.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -155.9977503 Eh change -0.1599712E-04 Eh gradient norm : 0.0007654 Eh/α predicted -0.6523291E-05 ( -59.22%) displ. norm : 0.1570761 α lambda -0.1530424E-04 maximum displ.: 0.1037920 α in ANC's #2, #8, #11, ... * RMSD in coord.: 0.5446292 α energy gain -0.1079292E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0101502542088260E-002 Lowest eigenvalues of input Hessian 0.010000 0.010093 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010179 0.010289 0.010377 0.010451 0.010573 0.010626 0.010682 0.010954 0.010993 0.011056 Highest eigenvalues 2.178636 2.185699 2.229407 2.233576 2.237141 2.428338 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -158.1252906 -0.158125E+03 0.282E-02 0.22 0.0 T 2 -158.1252692 0.214027E-04 0.773E-02 0.22 1.0 T 3 -158.1252927 -0.234835E-04 0.111E-02 0.22 1.0 T 4 -158.1252923 0.349906E-06 0.571E-03 0.22 1.8 T 5 -158.1252928 -0.424898E-06 0.305E-03 0.22 3.3 T 6 -158.1252928 -0.805501E-07 0.157E-03 0.22 6.4 T 7 -158.1252928 -0.644087E-08 0.485E-04 0.22 20.6 T 8 -158.1252928 -0.393948E-08 0.180E-04 0.22 55.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.065 sec * total energy : -155.9977693 Eh change -0.1906996E-04 Eh gradient norm : 0.0006368 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0282665 α lambda -0.4770774E-06 maximum displ.: 0.0138881 α in ANC's #3, #2, #14, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -158.1250648 -0.158125E+03 0.437E-03 0.22 0.0 T 2 -158.1250648 0.169032E-08 0.432E-03 0.22 2.3 T 3 -158.1250649 -0.501268E-07 0.391E-03 0.22 2.6 T 4 -158.1250648 0.552020E-07 0.364E-03 0.22 2.8 T 5 -158.1250649 -0.908895E-07 0.795E-04 0.22 12.6 T 6 -158.1250649 -0.140718E-07 0.436E-04 0.22 22.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.066 sec * total energy : -155.9977758 Eh change -0.6505560E-05 Eh gradient norm : 0.0003313 Eh/α predicted -0.2555281E-05 ( -60.72%) displ. norm : 0.1005716 α lambda -0.1350325E-04 maximum displ.: 0.0497539 α in ANC's #3, #2, #14, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -158.1246482 -0.158125E+03 0.145E-02 0.21 0.0 T 2 -158.1246480 0.167297E-06 0.144E-02 0.22 1.0 T 3 -158.1246480 0.233936E-07 0.149E-02 0.22 1.0 T 4 -158.1246481 -0.118140E-06 0.110E-02 0.21 1.0 T 5 -158.1246487 -0.595303E-06 0.194E-03 0.21 5.1 T 6 -158.1246488 -0.637483E-07 0.162E-03 0.22 6.2 T 7 -158.1246488 -0.866507E-08 0.573E-04 0.22 17.5 T 8 -158.1246488 -0.573061E-08 0.316E-04 0.22 31.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.065 sec * total energy : -155.9977885 Eh change -0.1268093E-04 Eh gradient norm : 0.0008515 Eh/α predicted -0.6784148E-05 ( -46.50%) displ. norm : 0.0838537 α lambda -0.7871757E-05 maximum displ.: 0.0460503 α in ANC's #3, #2, #12, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -158.1247125 -0.158125E+03 0.206E-02 0.21 0.0 T 2 -158.1247087 0.388682E-05 0.361E-02 0.22 1.0 T 3 -158.1247133 -0.468889E-05 0.142E-02 0.22 1.0 T 4 -158.1247134 -0.616134E-07 0.138E-02 0.21 1.0 T 5 -158.1247140 -0.637939E-06 0.344E-03 0.21 2.9 T 6 -158.1247141 -0.721016E-07 0.133E-03 0.21 7.5 T 7 -158.1247141 -0.889284E-08 0.743E-04 0.21 13.5 T 8 -158.1247141 -0.903611E-09 0.544E-04 0.21 18.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.066 sec * total energy : -155.9977857 Eh change 0.2790603E-05 Eh gradient norm : 0.0017790 Eh/α predicted -0.3950316E-05 (-241.56%) displ. norm : 0.0519665 α lambda -0.1535114E-04 maximum displ.: 0.0287642 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -158.1250056 -0.158125E+03 0.191E-02 0.21 0.0 T 2 -158.1249979 0.777145E-05 0.465E-02 0.22 1.0 T 3 -158.1250070 -0.917022E-05 0.837E-03 0.21 1.2 T 4 -158.1250068 0.281780E-06 0.105E-02 0.21 1.0 T 5 -158.1250072 -0.461630E-06 0.372E-03 0.21 2.7 T 6 -158.1250073 -0.816329E-07 0.890E-04 0.21 11.2 T 7 -158.1250073 -0.489595E-08 0.388E-04 0.21 25.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.066 sec * total energy : -155.9977970 Eh change -0.1125337E-04 Eh gradient norm : 0.0007325 Eh/α predicted -0.7686539E-05 ( -31.70%) displ. norm : 0.0267469 α lambda -0.5683699E-05 maximum displ.: 0.0123191 α in ANC's #3, #2, #16, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -158.1250150 -0.158125E+03 0.556E-03 0.21 0.0 T 2 -158.1250147 0.263017E-06 0.786E-03 0.21 1.3 T 3 -158.1250150 -0.268746E-06 0.457E-03 0.21 2.2 T 4 -158.1250150 -0.612914E-09 0.323E-03 0.21 3.1 T 5 -158.1250151 -0.753859E-07 0.360E-04 0.21 27.8 T 6 -158.1250151 -0.562940E-08 0.242E-04 0.21 41.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.066 sec * total energy : -155.9978025 Eh change -0.5507972E-05 Eh gradient norm : 0.0004946 Eh/α predicted -0.2847365E-05 ( -48.30%) displ. norm : 0.0583932 α lambda -0.5588640E-05 maximum displ.: 0.0340551 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -158.1250952 -0.158125E+03 0.804E-03 0.21 0.0 T 2 -158.1250950 0.179065E-06 0.862E-03 0.21 1.2 T 3 -158.1250950 -0.307755E-07 0.848E-03 0.21 1.2 T 4 -158.1250952 -0.150854E-06 0.590E-03 0.21 1.7 T 5 -158.1250953 -0.109705E-06 0.992E-04 0.21 10.1 T 6 -158.1250953 -0.109099E-07 0.637E-04 0.21 15.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.066 sec * total energy : -155.9978096 Eh change -0.7143931E-05 Eh gradient norm : 0.0005136 Eh/α predicted -0.2800296E-05 ( -60.80%) displ. norm : 0.1342878 α lambda -0.9938044E-05 maximum displ.: 0.0789751 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -158.1252350 -0.158125E+03 0.187E-02 0.21 0.0 T 2 -158.1252330 0.202158E-05 0.265E-02 0.21 1.0 T 3 -158.1252348 -0.187502E-05 0.158E-02 0.21 1.0 T 4 -158.1252350 -0.184861E-06 0.110E-02 0.21 1.0 T 5 -158.1252355 -0.501120E-06 0.226E-03 0.21 4.4 T 6 -158.1252356 -0.516348E-07 0.138E-03 0.21 7.2 T 7 -158.1252356 -0.932678E-08 0.458E-04 0.21 21.8 T 8 -158.1252356 -0.517065E-08 0.113E-04 0.21 88.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.065 sec * total energy : -155.9978215 Eh change -0.1184583E-04 Eh gradient norm : 0.0005749 Eh/α predicted -0.5012692E-05 ( -57.68%) displ. norm : 0.1709470 α lambda -0.9426362E-05 maximum displ.: 0.1028840 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -158.1252123 -0.158125E+03 0.239E-02 0.21 0.0 T 2 -158.1252083 0.400379E-05 0.365E-02 0.21 1.0 T 3 -158.1252124 -0.404930E-05 0.186E-02 0.21 1.0 T 4 -158.1252124 -0.417418E-07 0.137E-02 0.21 1.0 T 5 -158.1252132 -0.820686E-06 0.358E-03 0.21 2.8 T 6 -158.1252133 -0.101759E-06 0.184E-03 0.21 5.4 T 7 -158.1252133 -0.201054E-07 0.574E-04 0.21 17.4 T 8 -158.1252133 -0.793199E-08 0.124E-04 0.21 80.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.066 sec * total energy : -155.9978332 Eh change -0.1167586E-04 Eh gradient norm : 0.0006118 Eh/α predicted -0.4778274E-05 ( -59.08%) displ. norm : 0.1811067 α lambda -0.9169186E-05 maximum displ.: 0.1099480 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -158.1252116 -0.158125E+03 0.265E-02 0.21 0.0 T 2 -158.1252049 0.671695E-05 0.465E-02 0.21 1.0 T 3 -158.1252121 -0.726417E-05 0.177E-02 0.21 1.0 T 4 -158.1252120 0.142359E-06 0.116E-02 0.21 1.0 T 5 -158.1252128 -0.820137E-06 0.354E-03 0.21 2.8 T 6 -158.1252129 -0.102066E-06 0.202E-03 0.21 4.9 T 7 -158.1252129 -0.176073E-07 0.652E-04 0.21 15.3 T 8 -158.1252129 -0.100789E-07 0.173E-04 0.21 57.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -155.9978450 Eh change -0.1181510E-04 Eh gradient norm : 0.0005112 Eh/α predicted -0.4655786E-05 ( -60.59%) displ. norm : 0.2019764 α lambda -0.1005709E-04 maximum displ.: 0.1244555 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -158.1252321 -0.158125E+03 0.294E-02 0.21 0.0 T 2 -158.1252236 0.856335E-05 0.523E-02 0.21 1.0 T 3 -158.1252330 -0.939931E-05 0.193E-02 0.21 1.0 T 4 -158.1252326 0.389922E-06 0.126E-02 0.21 1.0 T 5 -158.1252337 -0.110863E-05 0.534E-03 0.21 1.9 T 6 -158.1252339 -0.200806E-06 0.222E-03 0.21 4.5 T 7 -158.1252339 -0.237487E-07 0.691E-04 0.21 14.5 T 8 -158.1252339 -0.119932E-07 0.199E-04 0.21 50.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -155.9978575 Eh change -0.1251650E-04 Eh gradient norm : 0.0003559 Eh/α predicted -0.5120899E-05 ( -59.09%) displ. norm : 0.1900285 α lambda -0.8354534E-05 maximum displ.: 0.1194455 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -158.1252195 -0.158125E+03 0.276E-02 0.21 0.0 T 2 -158.1252123 0.719416E-05 0.485E-02 0.21 1.0 T 3 -158.1252201 -0.776739E-05 0.184E-02 0.21 1.0 T 4 -158.1252201 -0.295551E-07 0.991E-03 0.21 1.0 T 5 -158.1252208 -0.719356E-06 0.388E-03 0.21 2.6 T 6 -158.1252209 -0.106102E-06 0.201E-03 0.21 5.0 T 7 -158.1252210 -0.133481E-07 0.675E-04 0.21 14.8 T 8 -158.1252210 -0.952949E-08 0.257E-04 0.21 38.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -155.9978676 Eh change -0.1011881E-04 Eh gradient norm : 0.0003296 Eh/α predicted -0.4245566E-05 ( -58.04%) displ. norm : 0.1449478 α lambda -0.5606608E-05 maximum displ.: 0.0932333 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -158.1253522 -0.158125E+03 0.210E-02 0.21 0.0 T 2 -158.1253478 0.445220E-05 0.376E-02 0.21 1.0 T 3 -158.1253526 -0.486901E-05 0.136E-02 0.21 1.0 T 4 -158.1253524 0.185707E-06 0.923E-03 0.21 1.1 T 5 -158.1253530 -0.534117E-06 0.438E-03 0.21 2.3 T 6 -158.1253531 -0.116932E-06 0.145E-03 0.21 6.9 T 7 -158.1253531 -0.830047E-08 0.453E-04 0.21 22.1 T 8 -158.1253531 -0.477701E-08 0.194E-04 0.21 51.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.066 sec * total energy : -155.9978744 Eh change -0.6754592E-05 Eh gradient norm : 0.0003271 Eh/α predicted -0.2830736E-05 ( -58.09%) displ. norm : 0.1054530 α lambda -0.3958061E-05 maximum displ.: 0.0694227 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -158.1254183 -0.158125E+03 0.137E-02 0.21 0.0 T 2 -158.1254176 0.689897E-06 0.173E-02 0.21 1.0 T 3 -158.1254181 -0.467468E-06 0.126E-02 0.21 1.0 T 4 -158.1254184 -0.299566E-06 0.548E-03 0.21 1.8 T 5 -158.1254186 -0.195190E-06 0.990E-04 0.21 10.1 T 6 -158.1254186 -0.128451E-07 0.838E-04 0.21 11.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.066 sec * total energy : -155.9978792 Eh change -0.4813583E-05 Eh gradient norm : 0.0002713 Eh/α predicted -0.1990380E-05 ( -58.65%) displ. norm : 0.0828440 α lambda -0.3302731E-05 maximum displ.: 0.0551247 α in ANC's #3, #2, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 56 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0262929 Eh -16.4990 kcal/mol total RMSD : 0.9232904 a0 0.4886 Å total power (kW/mol): -1.2327139 (step) -5.8955 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.709 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.420 sec ( 3.589%) ANC generation ... 0 min, 0.030 sec ( 0.257%) coordinate transformation ... 0 min, 0.004 sec ( 0.032%) single point calculation ... 0 min, 11.116 sec ( 94.936%) optimization log ... 0 min, 0.029 sec ( 0.251%) hessian update ... 0 min, 0.005 sec ( 0.046%) rational function ... 0 min, 0.022 sec ( 0.187%) ================ final structure: ================ 100 xtb: 6.5.1 (b24c23e) N -2.82668755221912 0.27644136260590 5.07984725709518 Mo -4.13180605913639 1.60394712560633 5.65950424890115 N -5.05511943329886 1.35803879385723 7.34831116569570 C -4.32771243520003 1.55460094622749 8.58393220911873 C -2.83666331214809 1.42148013772873 8.28811242733696 N -2.53258811552771 2.08313694846087 7.01712205286457 C -1.29475439663926 1.55988722813893 6.44267561211212 C -1.57110142278989 0.19931504955277 5.80629335292293 C -2.48372547319571 3.53488954416066 7.16654601359154 C -2.81704351582121 4.19498424852759 5.82947430982147 N -3.94985650749612 3.52213128590269 5.20795810246825 H -0.73139568362583 -0.05213135908174 5.14454613766755 H -1.61677742915242 -0.59673679486524 6.57177610554414 H -0.97517187248942 2.24472900113213 5.65042288440957 H -0.49805406918192 1.49336240707585 7.19873442592940 H -3.05163504663239 5.25343349311253 6.02268550347240 H -1.94121994159796 4.18222619388955 5.15355235658884 H -3.25374135391614 3.82906977061472 7.88550184927263 H -1.50497447787330 3.86992033760390 7.54063218767035 H -4.61967691905159 0.80433924153647 9.33733591243006 H -4.54741411266327 2.54543665965925 9.01766391764276 H -2.60782347667348 0.35830169201703 8.17543082916465 H -2.22766834699913 1.83070612180863 9.10706682866986 C -2.92773304245052 -0.74355451258920 4.06059132976819 C -2.05461524938082 -0.47278400374190 2.81724146471982 C -2.49910594583319 0.77952293562283 2.06729866584359 O -3.64028300662594 0.43093922584222 1.29078369311959 C -3.97972902626856 1.06718638779987 0.16323316071441 C -4.98987161324241 0.47744259014857 -0.58328835679174 C -5.36208115382979 1.01990398381895 -1.80973367528774 N -4.81231275622316 2.08022461188265 -2.34670704467263 C -3.86550933939399 2.71325809073207 -1.63199474131261 C -3.28421531877062 3.88420306724164 -2.16646843876292 C -2.34581927444603 4.56207778191672 -1.43806378758640 C -2.00034005107789 4.06520730855700 -0.17260230234379 N -2.49786332523001 2.97387213390927 0.34643296035201 C -3.41027826827154 2.26937821517723 -0.35579390055750 C -4.68319220988885 4.48861560848969 4.41591120708138 C -5.77451139158694 3.92302422679443 3.51361451553055 C -5.20376145503523 3.14677621607123 2.32307574139973 O -5.97216197932413 3.29769572809151 1.13697546798944 C -5.80329638933435 4.37269426130734 0.35992132309717 C -4.96788058293807 5.44454919900217 0.60449444329906 C -4.86087487366455 6.45968073836646 -0.35318871075455 N -5.49601439118375 6.48548050793745 -1.49252238892916 C -6.34259801745786 5.46727590005465 -1.75665816229947 C -7.05925124347583 5.45408048044833 -2.97165755652814 C -7.92307219192973 4.42211923350704 -3.21988037310277 C -8.07439364596079 3.42179077502344 -2.24581938311005 N -7.42610576750584 3.39949535934552 -1.11282786346281 C -6.55560301947664 4.39086915318609 -0.85812854778391 C -6.48186366617267 1.38469746081657 7.53762319946143 C -7.00822483581564 2.81766912184555 7.76796594251536 C -8.50521988105828 2.92324753593226 7.50440106368531 O -8.69741339500216 2.89731405129245 6.09755874827527 C -9.94134253473759 2.84075976075941 5.60774986766008 C -11.10643973092179 2.80766122695234 6.34893885951675 C -12.33734970391522 2.72177732920448 5.68477440104338 N -12.48671676684989 2.66321700002969 4.39010961422404 C -11.37006182454512 2.70311340893979 3.63169444533868 C -11.47884697185341 2.64062486434551 2.22558996309058 C -10.33769872626363 2.68153766802081 1.47219708676254 C -9.09583762916641 2.80372120664595 2.12191334987061 N -8.96043686512951 2.87371669186077 3.41845106537388 C -10.06576620436462 2.80703385628793 4.18213436189089 H -2.63986388440348 -1.72454940315829 4.47459769484551 H -3.96976679459411 -0.80375293491997 3.73271286088272 H -1.01044209867512 -0.34942129557771 3.10637088238813 H -2.12570242032583 -1.32944479186893 2.14592518512038 H -1.70396974776094 1.15241486067361 1.41717226072545 H -2.77284727827354 1.56600343599991 2.79172541072911 H -5.46650380287476 -0.41029135091024 -0.20068322966410 H -6.13719591146717 0.54790235889594 -2.39866312345353 H -3.61315166330369 4.21855305187657 -3.13837767064727 H -1.88560318395442 5.46277879322531 -1.81217520065084 H -1.28061766109202 4.58409940781997 0.44791356966127 H -3.97211142036201 5.05193325409746 3.78135672291543 H -5.15524107305454 5.22733798135380 5.09158584019298 H -6.35984104958694 4.76239856738410 3.12876251407256 H -6.45419449818947 3.28208096247500 4.07775109819564 H -5.24363948278656 2.07614131510946 2.51772080140042 H -4.16541968080508 3.44001558554265 2.12501032631967 H -4.38910411901974 5.51507055093643 1.51008720797319 H -4.20317879233675 7.29986108424039 -0.16772602612394 H -6.90444895085203 6.26265236546280 -3.66995204187377 H -8.48690067809367 4.36971563234885 -4.13811109884364 H -8.76214644463128 2.60089930572461 -2.40315813540155 H -6.77978012200695 0.74828697177277 8.38792450144655 H -6.95036348895388 0.99541732946560 6.62805539433564 H -6.48423728554662 3.47927142580041 7.06903276366367 H -6.81285290780806 3.13919512359165 8.79171593516716 H -8.90379546559533 3.86403125042771 7.90789093458428 H -9.03094377966984 2.08262139598954 7.97513680683904 H -11.09764157963084 2.84251842476255 7.42587369968275 H -13.25380689361744 2.69382393454748 6.26102020502478 H -12.46272234531806 2.56069725387904 1.78800496787622 H -10.36854204596042 2.63006063016308 0.39535353296712 H -8.18267397811076 2.84498806120415 1.54485939964343 N -5.47932019899878 1.01945536197915 4.59093248747978 N -6.29864505339430 0.52904727758857 3.96188212388750 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9498 N1-C8=1.4526 N1-C24=1.4455 Mo2-N1=1.9498 Mo2-N3=1.9404 Mo2-N6=2.1518 Mo2-N11=1.9790 Mo2-N99=1.8164 N3-Mo2=1.9404 N3-C4=1.4472 N3-C52=1.4395 C4-N3=1.4472 C4-C5=1.5259 C4-H20=1.1026 C4-H21=1.1037 C5-C4=1.5259 C5-N6=1.4648 C5-H22=1.0933 C5-H23=1.0996 N6-Mo2=2.1518 N6-C5=1.4648 N6-C7=1.4615 N6-C9=1.4602 C7-N6=1.4615 C7-C8=1.5273 C7-H14=1.0949 C7-H15=1.1004 C8-N1=1.4526 C8-C7=1.5273 C8-H12=1.0983 C8-H13=1.1053 C9-N6=1.4602 C9-C10=1.5279 C9-H18=1.0938 C9-H19=1.1001 C10-C9=1.5279 C10-N11=1.4568 C10-H16=1.1012 C10-H17=1.1064 N11-Mo2=1.9790 N11-C10=1.4568 N11-C38=1.4489 H12-C8=1.0983 H13-C8=1.1053 H14-C7=1.0949 H15-C7=1.1004 H16-C10=1.1012 H17-C10=1.1064 H18-C9=1.0938 H19-C9=1.1001 H20-C4=1.1026 H21-C4=1.1037 H22-C5=1.0933 H23-C5=1.0996 C24-N1=1.4455 C24-C25=1.5432 C24-H66=1.1030 C24-H67=1.0941 C25-C24=1.5432 C25-C26=1.5259 C25-H68=1.0905 C25-H69=1.0907 C26-C25=1.5259 C26-O27=1.4236 C26-H70=1.0927 C26-H71=1.1038 O27-C26=1.4236 O27-C28=1.3384 C28-O27=1.3384 C28-C29=1.3876 C28-C37=1.4279 C29-C28=1.3876 C29-C30=1.3918 C29-H72=1.0778 C30-C29=1.3918 C30-N31=1.3095 C30-H73=1.0819 N31-C30=1.3095 N31-C32=1.3446 C32-N31=1.3446 C32-C33=1.4123 C32-C37=1.4258 C33-C32=1.4123 C33-C34=1.3677 C33-H74=1.0792 C34-C33=1.3677 C34-C35=1.4027 C34-H75=1.0784 C35-C34=1.4027 C35-N36=1.3069 C35-H76=1.0827 N36-C35=1.3069 N36-C37=1.3498 C37-C28=1.4279 C37-C32=1.4258 C37-N36=1.3498 C38-N11=1.4489 C38-C39=1.5248 C38-H77=1.1071 C38-H78=1.1068 C39-C38=1.5248 C39-C40=1.5316 C39-H79=1.0933 C39-H80=1.0913 C40-C39=1.5316 C40-O41=1.4213 C40-H81=1.0889 C40-H82=1.0970 O41-C40=1.4213 O41-C42=1.3371 C42-O41=1.3371 C42-C43=1.3808 C42-C51=1.4318 C43-C42=1.3808 C43-C44=1.3997 C43-H83=1.0771 C44-C43=1.3997 C44-N45=1.3047 C44-H84=1.0830 N45-C44=1.3047 N45-C46=1.3503 C46-N45=1.3503 C46-C47=1.4107 C46-C51=1.4182 C47-C46=1.4107 C47-C48=1.3685 C47-H85=1.0795 C48-C47=1.3685 C48-C49=1.4044 C48-H86=1.0788 C49-C48=1.4044 C49-N50=1.3055 C49-H87=1.0824 N50-C49=1.3055 N50-C51=1.3437 C51-C42=1.4318 C51-C46=1.4182 C51-N50=1.3437 C52-N3=1.4395 C52-C53=1.5439 C52-H88=1.1031 C52-H89=1.0947 C53-C52=1.5439 C53-C54=1.5237 C53-H90=1.0958 C53-H91=1.0907 C54-C53=1.5237 C54-O55=1.4201 C54-H92=1.0985 C54-H93=1.0976 O55-C54=1.4201 O55-C56=1.3381 C56-O55=1.3381 C56-C57=1.3813 C56-C65=1.4314 C57-C56=1.3813 C57-C58=1.4013 C57-H94=1.0775 C58-C57=1.4013 C58-N59=1.3046 C58-H95=1.0829 N59-C58=1.3046 N59-C60=1.3504 C60-N59=1.3504 C60-C61=1.4117 C60-C65=1.4195 C61-C60=1.4117 C61-C62=1.3680 C61-H96=1.0798 C62-C61=1.3680 C62-C63=1.4069 C62-H97=1.0785 C63-C62=1.4069 C63-N64=1.3055 C63-H98=1.0810 N64-C63=1.3055 N64-C65=1.3451 C65-C56=1.4314 C65-C60=1.4195 C65-N64=1.3451 H66-C24=1.1030 H67-C24=1.0941 H68-C25=1.0905 H69-C25=1.0907 H70-C26=1.0927 H71-C26=1.1038 H72-C29=1.0778 H73-C30=1.0819 H74-C33=1.0792 H75-C34=1.0784 H76-C35=1.0827 H77-C38=1.1071 H78-C38=1.1068 H79-C39=1.0933 H80-C39=1.0913 H81-C40=1.0889 H82-C40=1.0970 H83-C43=1.0771 H84-C44=1.0830 H85-C47=1.0795 H86-C48=1.0788 H87-C49=1.0824 H88-C52=1.1031 H89-C52=1.0947 H90-C53=1.0958 H91-C53=1.0907 H92-C54=1.0985 H93-C54=1.0976 H94-C57=1.0775 H95-C58=1.0829 H96-C61=1.0798 H97-C62=1.0785 H98-C63=1.0810 N99-Mo2=1.8164 N99-N100=1.1435 N100-N99=1.1435 C H Rav=1.0920 sigma=0.0096 Rmin=1.0771 Rmax=1.1071 45 C C Rav=1.4408 sigma=0.0612 Rmin=1.3677 Rmax=1.5439 30 N C Rav=1.3808 sigma=0.0646 Rmin=1.3046 Rmax=1.4648 21 N N Rav=1.1435 sigma=0.0000 Rmin=1.1435 Rmax=1.1435 1 O C Rav=1.3798 sigma=0.0419 Rmin=1.3371 Rmax=1.4236 6 Mo N Rav=1.9675 sigma=0.1077 Rmin=1.8164 Rmax=2.1518 5 selected bond angles (degree) -------------------- C8-N1-Mo2=117.78 C24-N1-Mo2=130.04 C24-N1-C8=112.06 N3-Mo2-N1=119.41 N6-Mo2-N1= 80.89 N6-Mo2-N3= 80.37 N11-Mo2-N1=122.04 N11-Mo2-N3=111.42 N11-Mo2-N6= 81.94 N99-Mo2-N1= 95.89 N99-Mo2-N3= 96.79 N99-Mo2-N6=173.82 N99-Mo2-N11=104.23 C4-N3-Mo2=119.12 C52-N3-Mo2=125.71 C52-N3-C4=112.54 C5-C4-N3=108.29 H20-C4-N3=110.97 H20-C4-C5=109.38 H21-C4-N3=110.94 H21-C4-C5=110.43 H21-C4-H20=106.84 N6-C5-C4=109.37 H22-C5-C4=108.02 H22-C5-N6=107.84 H23-C5-C4=111.37 H23-C5-N6=111.29 H23-C5-H22=108.83 C5-N6-Mo2=107.01 C7-N6-Mo2=107.56 C7-N6-C5=110.80 C9-N6-Mo2=108.11 C9-N6-C5=111.55 C9-N6-C7=111.58 C8-C7-N6=109.24 H14-C7-N6=107.92 H14-C7-C8=107.97 H15-C7-N6=111.40 H15-C7-C8=111.31 H15-C7-H14=108.88 C7-C8-N1=108.51 H12-C8-N1=111.82 H12-C8-C7=108.46 H13-C8-N1=110.42 H13-C8-C7=111.13 H13-C8-H12=106.50 C10-C9-N6=109.43 H18-C9-N6=108.13 H18-C9-C10=107.78 H19-C9-N6=111.55 H19-C9-C10=111.11 H19-C9-H18=108.72 N11-C10-C9=110.09 H16-C10-C9=107.95 H16-C10-N11=110.68 H17-C10-C9=110.91 H17-C10-N11=110.46 H17-C10-H16=106.67 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=289.67 N3-Mo2-N1-C24=105.23 N6-Mo2-N1-C8= 3.13 N6-Mo2-N1-C24=178.68 N11-Mo2-N1-C8= 77.59 N11-Mo2-N1-C24=253.14 N99-Mo2-N1-C8=188.46 N99-Mo2-N1-C24= 4.01 C4-N3-Mo2-N1= 72.48 C4-N3-Mo2-N6=358.73 C4-N3-Mo2-N11=281.40 C4-N3-Mo2-N99=173.18 C52-N3-Mo2-N1=232.71 C52-N3-Mo2-N6=158.96 C52-N3-Mo2-N11= 81.63 C52-N3-Mo2-N99=333.41 C5-C4-N3-Mo2=339.19 C5-C4-N3-C52=176.49 H20-C4-N3-Mo2=219.13 H20-C4-N3-C52= 56.43 H21-C4-N3-Mo2=100.53 H21-C4-N3-C52=297.82 N6-C5-C4-N3= 40.69 N6-C5-C4-H20=161.74 N6-C5-C4-H21=279.04 H22-C5-C4-N3=283.57 H22-C5-C4-H20= 44.62 H22-C5-C4-H21=161.92 H23-C5-C4-N3=164.12 H23-C5-C4-H20=285.17 H23-C5-C4-H21= 42.47 C5-N6-Mo2-N1=261.74 C5-N6-Mo2-N3= 23.85 C5-N6-Mo2-N11=137.31 C5-N6-Mo2-N99=320.75 C7-N6-Mo2-N1= 20.84 C7-N6-Mo2-N3=142.95 C7-N6-Mo2-N11=256.41 C7-N6-Mo2-N99= 79.85 C9-N6-Mo2-N1=141.47 C9-N6-Mo2-N3=263.58 C9-N6-Mo2-N11= 17.04 C9-N6-Mo2-N99=200.47 Mo2-N6-C5-C4=319.06 Mo2-N6-C5-H22= 76.30 Mo2-N6-C5-H23=195.59 C7-N6-C5-C4=202.08 C7-N6-C5-H22=319.31 C7-N6-C5-H23= 78.61 C9-N6-C5-C4= 77.12 C9-N6-C5-H22=194.35 C9-N6-C5-H23=313.64 C8-C7-N6-Mo2=320.56 C8-C7-N6-C5= 77.21 C8-C7-N6-C9=202.15 H14-C7-N6-Mo2= 77.71 H14-C7-N6-C5=194.35 H14-C7-N6-C9=319.30 H15-C7-N6-Mo2=197.18 H15-C7-N6-C5=313.83 H15-C7-N6-C9= 78.77 C7-C8-N1-Mo2=334.50 C7-C8-N1-C24=158.17 H12-C8-N1-Mo2=214.91 H12-C8-N1-C24= 38.59 H13-C8-N1-Mo2= 96.52 H13-C8-N1-C24=280.20 N1-C8-C7-N6= 42.59 N1-C8-C7-H14=285.48 N1-C8-C7-H15=166.02 H12-C8-C7-N6=164.26 H12-C8-C7-H14= 47.15 H12-C8-C7-H15=287.69 H13-C8-C7-N6=281.01 H13-C8-C7-H14=163.89 H13-C8-C7-H15= 44.43 C10-C9-N6-Mo2=323.60 C10-C9-N6-C5=206.21 C10-C9-N6-C7= 81.68 H18-C9-N6-Mo2= 80.74 H18-C9-N6-C5=323.35 H18-C9-N6-C7=198.83 H19-C9-N6-Mo2=200.24 H19-C9-N6-C5= 82.85 H19-C9-N6-C7=318.32 N11-C10-C9-N6= 43.44 N11-C10-C9-H18=286.08 N11-C10-C9-H19=167.06 H16-C10-C9-N6=164.35 H16-C10-C9-H18= 46.99 H16-C10-C9-H19=287.97 H17-C10-C9-N6=280.88 H17-C10-C9-H18=163.52 H17-C10-C9-H19= 44.50 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 271 : : # atomic orbitals 270 : : # shells 156 : : # electrons 285 : : 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 -158.1254186 -0.158125E+03 0.499E-04 0.21 0.0 T 2 -158.1254186 0.139925E-07 0.172E-03 0.21 5.8 T 3 -158.1254186 -0.170577E-07 0.124E-04 0.21 80.4 T 4 -158.1254186 -0.346830E-09 0.971E-05 0.21 102.9 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7352299 -20.0066 ... ... ... ... 137 2.0000 -0.3658811 -9.9561 138 2.0000 -0.3587236 -9.7614 139 2.0000 -0.3580921 -9.7442 140 2.0000 -0.3551558 -9.6643 141 2.0000 -0.3353730 -9.1260 142 1.7630 -0.3022400 -8.2244 143 1.2194 -0.3000021 -8.1635 (HOMO) 144 0.0175 -0.2922598 -7.9528 (LUMO) 145 0.0001 -0.2875793 -7.8254 146 0.0000 -0.2819182 -7.6714 147 -0.2528513 -6.8804 148 -0.2514494 -6.8423 ... ... ... 270 1.6476157 44.8339 ------------------------------------------------------------- HL-Gap 0.0077423 Eh 0.2107 eV Fermi-level -0.2986057 Eh -8.1255 eV SCC (total) 0 d, 0 h, 0 min, 0.142 sec SCC setup ... 0 min, 0.003 sec ( 1.967%) Dispersion ... 0 min, 0.003 sec ( 2.173%) classical contributions ... 0 min, 0.000 sec ( 0.216%) integral evaluation ... 0 min, 0.014 sec ( 10.091%) iterations ... 0 min, 0.054 sec ( 38.024%) molecular gradient ... 0 min, 0.066 sec ( 46.444%) printout ... 0 min, 0.002 sec ( 1.060%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -155.997879183070 Eh :: :: total w/o Gsasa/hb -155.952916903623 Eh :: :: gradient norm 0.000269809106 Eh/a0 :: :: HOMO-LUMO gap 0.210677643657 eV :: ::.................................................:: :: SCC energy -158.125418608646 Eh :: :: -> isotropic ES 0.165077990864 Eh :: :: -> anisotropic ES 0.021354423698 Eh :: :: -> anisotropic XC 0.109399729049 Eh :: :: -> dispersion -0.152579071873 Eh :: :: -> Gsolv -0.066322117677 Eh :: :: -> Gelec -0.021359838230 Eh :: :: -> Gsasa -0.049486159318 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.120586146758 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000003 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00027 estimated CPU time 43.52 min estimated wall time 5.44 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.33 12.24 14.95 16.47 19.78 26.26 eigval : 29.02 34.86 36.52 43.22 51.87 57.28 eigval : 60.06 64.42 73.28 82.42 86.08 93.19 eigval : 101.54 109.29 116.04 116.78 123.47 132.03 eigval : 138.42 142.69 147.93 151.30 165.15 166.15 eigval : 173.29 179.79 183.72 196.44 203.21 224.56 eigval : 227.58 233.67 242.72 244.05 248.62 260.28 eigval : 271.78 278.69 284.21 298.55 303.73 313.73 eigval : 319.32 323.84 353.67 363.59 367.94 371.41 eigval : 386.67 391.90 393.15 397.90 405.57 412.15 eigval : 419.25 431.20 432.43 433.25 435.71 437.42 eigval : 454.24 459.97 465.11 481.36 485.41 493.82 eigval : 500.68 512.88 516.60 522.93 540.24 541.75 eigval : 553.07 562.42 567.41 568.88 569.86 573.07 eigval : 590.40 593.67 596.15 601.05 619.92 623.23 eigval : 624.35 638.99 712.12 735.97 747.75 749.56 eigval : 750.92 761.77 790.32 790.72 791.03 793.09 eigval : 794.04 808.87 810.83 811.54 818.15 819.87 eigval : 822.55 826.61 836.63 861.78 864.20 878.20 eigval : 881.71 884.90 899.60 903.11 903.73 905.22 eigval : 909.23 912.66 913.59 919.22 921.32 924.63 eigval : 925.64 927.49 936.80 946.77 954.91 962.70 eigval : 975.13 976.49 995.64 1008.46 1029.97 1035.36 eigval : 1044.18 1058.77 1064.10 1067.10 1074.88 1075.86 eigval : 1076.27 1079.67 1080.82 1084.60 1086.34 1096.03 eigval : 1099.25 1101.06 1106.82 1108.42 1110.12 1114.30 eigval : 1120.21 1120.74 1122.26 1124.21 1136.34 1138.68 eigval : 1142.41 1147.71 1150.05 1151.09 1155.44 1177.67 eigval : 1181.01 1193.61 1199.40 1208.30 1215.79 1217.96 eigval : 1219.67 1221.13 1222.88 1225.13 1225.57 1229.26 eigval : 1231.14 1242.69 1244.58 1248.68 1250.99 1257.93 eigval : 1259.04 1263.25 1265.88 1266.43 1269.53 1288.95 eigval : 1292.02 1305.12 1306.49 1310.26 1310.85 1319.31 eigval : 1325.03 1325.64 1327.66 1329.61 1336.87 1337.35 eigval : 1338.27 1338.89 1340.91 1342.39 1347.39 1350.16 eigval : 1352.53 1356.24 1359.59 1361.44 1378.28 1381.86 eigval : 1384.14 1387.37 1430.70 1441.87 1444.53 1445.85 eigval : 1446.35 1446.75 1449.00 1450.68 1455.68 1456.97 eigval : 1457.47 1458.68 1465.17 1466.81 1483.10 1485.47 eigval : 1486.20 1489.89 1496.25 1496.74 1497.28 1528.41 eigval : 1537.32 1539.22 1545.25 1567.30 1568.92 1585.08 eigval : 1591.83 1591.90 2028.58 2749.78 2770.40 2785.94 eigval : 2793.91 2796.91 2814.11 2826.07 2828.98 2846.74 eigval : 2860.91 2870.81 2876.72 2881.81 2883.33 2891.41 eigval : 2905.78 2907.22 2937.85 2943.96 2946.71 2954.86 eigval : 2958.11 2958.64 2962.48 2965.33 2987.60 2989.12 eigval : 2995.11 2996.24 3025.51 3049.37 3049.54 3051.68 eigval : 3054.86 3062.04 3084.77 3086.88 3087.52 3091.78 eigval : 3098.48 3101.39 3103.45 3108.81 3113.83 3114.80 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7352303 -20.0066 ... ... ... ... 131 2.0000 -0.3999329 -10.8827 132 2.0000 -0.3965056 -10.7895 133 2.0000 -0.3959002 -10.7730 134 2.0000 -0.3949671 -10.7476 135 2.0000 -0.3935832 -10.7099 136 2.0000 -0.3700984 -10.0709 137 2.0000 -0.3658812 -9.9561 138 2.0000 -0.3587235 -9.7614 139 2.0000 -0.3580919 -9.7442 140 2.0000 -0.3551558 -9.6643 141 2.0000 -0.3353729 -9.1260 142 1.7630 -0.3022392 -8.2243 143 1.2194 -0.3000013 -8.1635 (HOMO) 144 0.0175 -0.2922606 -7.9528 (LUMO) 145 0.0001 -0.2875795 -7.8254 146 0.0000 -0.2819181 -7.6714 147 -0.2528519 -6.8805 148 -0.2514496 -6.8423 149 -0.2457061 -6.6860 150 -0.2244813 -6.1084 151 -0.2200838 -5.9888 152 -0.2153014 -5.8586 153 -0.2029690 -5.5231 154 -0.1926902 -5.2434 ... ... ... 270 1.6476162 44.8339 ------------------------------------------------------------- HL-Gap 0.0077407 Eh 0.2106 eV Fermi-level -0.2986053 Eh -8.1255 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.270 26.994 7.716 2 42 Mo 5.162 0.301 376.987 39.934 3 7 N 2.676 -0.258 26.684 7.672 4 6 C 3.871 0.020 20.193 6.390 5 6 C 3.881 -0.004 20.596 6.452 6 7 N 3.558 -0.097 23.129 7.143 7 6 C 3.875 -0.003 20.583 6.451 8 6 C 3.876 0.019 20.212 6.392 9 6 C 3.866 -0.004 20.605 6.455 10 6 C 3.899 0.024 20.125 6.377 11 7 N 2.670 -0.284 27.329 7.764 12 1 H 0.923 0.039 2.461 2.453 13 1 H 0.922 0.031 2.569 2.507 14 1 H 0.924 0.069 2.094 2.263 15 1 H 0.923 0.049 2.336 2.390 16 1 H 0.923 0.034 2.530 2.488 17 1 H 0.922 0.027 2.634 2.538 18 1 H 0.924 0.072 2.063 2.246 19 1 H 0.923 0.049 2.339 2.392 20 1 H 0.923 0.036 2.504 2.475 21 1 H 0.923 0.032 2.552 2.498 22 1 H 0.924 0.072 2.061 2.245 23 1 H 0.923 0.048 2.339 2.392 24 6 C 3.784 0.015 20.347 6.425 25 6 C 3.799 -0.075 21.929 6.667 26 6 C 3.684 0.071 19.585 6.337 27 8 O 1.706 -0.250 18.134 5.749 28 6 C 2.854 0.154 24.652 8.138 29 6 C 2.913 -0.075 29.873 8.963 30 6 C 2.908 0.072 26.393 8.424 31 7 N 1.840 -0.283 28.191 7.869 32 6 C 2.978 0.085 26.103 8.381 33 6 C 2.929 -0.026 28.657 8.779 34 6 C 2.910 -0.044 29.104 8.846 35 6 C 2.898 0.059 26.675 8.468 36 7 N 1.836 -0.269 27.827 7.817 37 6 C 2.961 0.060 26.660 8.469 38 6 C 3.772 0.030 20.107 6.390 39 6 C 3.799 -0.080 22.035 6.684 40 6 C 3.692 0.069 19.592 6.333 41 8 O 1.705 -0.258 18.279 5.772 42 6 C 2.865 0.155 24.636 8.136 43 6 C 2.909 -0.096 30.424 9.044 44 6 C 2.908 0.060 26.653 8.465 45 7 N 1.838 -0.273 27.926 7.831 46 6 C 2.977 0.079 26.237 8.402 47 6 C 2.927 -0.024 28.614 8.772 48 6 C 2.911 -0.039 28.975 8.827 49 6 C 2.908 0.067 26.510 8.443 50 7 N 1.838 -0.251 27.390 7.756 51 6 C 2.975 0.074 26.352 8.420 52 6 C 3.814 0.015 20.313 6.415 53 6 C 3.799 -0.072 21.887 6.661 54 6 C 3.695 0.073 19.521 6.321 55 8 O 1.705 -0.245 18.053 5.737 56 6 C 2.867 0.151 24.730 8.152 57 6 C 2.909 -0.095 30.377 9.037 58 6 C 2.907 0.062 26.613 8.459 59 7 N 1.837 -0.271 27.873 7.824 60 6 C 2.976 0.078 26.253 8.405 61 6 C 2.925 -0.026 28.650 8.778 62 6 C 2.911 -0.040 28.999 8.830 63 6 C 2.904 0.061 26.632 8.462 64 7 N 1.838 -0.240 27.120 7.718 65 6 C 2.973 0.068 26.484 8.441 66 1 H 0.923 0.031 2.574 2.509 67 1 H 0.924 0.065 2.143 2.289 68 1 H 0.924 0.057 2.230 2.335 69 1 H 0.924 0.060 2.198 2.318 70 1 H 0.924 0.059 2.209 2.324 71 1 H 0.923 0.069 2.094 2.263 72 1 H 0.926 0.061 2.189 2.314 73 1 H 0.925 0.048 2.345 2.395 74 1 H 0.926 0.053 2.280 2.361 75 1 H 0.926 0.054 2.265 2.354 76 1 H 0.925 0.046 2.368 2.406 77 1 H 0.922 0.013 2.837 2.634 78 1 H 0.922 0.026 2.644 2.543 79 1 H 0.924 0.045 2.389 2.417 80 1 H 0.924 0.096 1.820 2.110 81 1 H 0.925 0.092 1.861 2.133 82 1 H 0.924 0.040 2.449 2.447 83 1 H 0.926 0.045 2.381 2.413 84 1 H 0.925 0.047 2.357 2.401 85 1 H 0.926 0.065 2.146 2.291 86 1 H 0.926 0.060 2.201 2.320 87 1 H 0.925 0.047 2.351 2.398 88 1 H 0.923 0.028 2.616 2.529 89 1 H 0.924 0.066 2.130 2.283 90 1 H 0.924 0.075 2.031 2.228 91 1 H 0.924 0.057 2.238 2.339 92 1 H 0.923 0.050 2.326 2.385 93 1 H 0.924 0.047 2.355 2.400 94 1 H 0.926 0.050 2.325 2.385 95 1 H 0.925 0.046 2.366 2.405 96 1 H 0.926 0.060 2.199 2.319 97 1 H 0.926 0.050 2.320 2.382 98 1 H 0.926 0.062 2.171 2.304 99 7 N 1.837 -0.037 22.682 7.058 100 7 N 1.044 -0.260 25.999 7.303 Mol. C6AA /au·bohr⁶ : 125795.679145 Mol. C8AA /au·bohr⁸ : 3336828.705253 Mol. α(0) /au : 557.776149 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 3.280 -- 2 Mo 1.044 24 C 1.011 8 C 1.001 2 42 Mo 6.054 -- 99 N 1.208 3 N 1.063 1 N 1.044 11 N 1.019 100 N 0.442 6 N 0.380 3 7 N 3.290 -- 2 Mo 1.063 52 C 1.015 4 C 1.003 4 6 C 3.990 -- 3 N 1.003 5 C 0.991 20 H 0.958 21 H 0.946 5 6 C 3.975 -- 4 C 0.991 6 N 0.972 23 H 0.966 22 H 0.949 6 7 N 3.445 -- 7 C 0.976 9 C 0.975 5 C 0.972 2 Mo 0.380 7 6 C 3.974 -- 8 C 0.989 6 N 0.976 15 H 0.965 14 H 0.950 8 6 C 3.989 -- 1 N 1.001 7 C 0.989 12 H 0.957 13 H 0.947 9 6 C 3.974 -- 10 C 0.987 6 N 0.975 19 H 0.965 18 H 0.951 10 6 C 3.989 -- 11 N 0.998 9 C 0.987 16 H 0.962 17 H 0.946 11 7 N 3.244 -- 2 Mo 1.019 38 C 1.005 10 C 0.998 12 1 H 0.998 -- 8 C 0.957 13 1 H 0.997 -- 8 C 0.947 14 1 H 0.995 -- 7 C 0.950 15 1 H 0.997 -- 7 C 0.965 16 1 H 0.998 -- 10 C 0.962 17 1 H 0.998 -- 10 C 0.946 18 1 H 0.994 -- 9 C 0.951 19 1 H 0.997 -- 9 C 0.965 20 1 H 0.997 -- 4 C 0.958 21 1 H 0.997 -- 4 C 0.946 22 1 H 0.994 -- 5 C 0.949 23 1 H 0.997 -- 5 C 0.966 24 6 C 3.983 -- 1 N 1.011 25 C 0.983 66 H 0.960 67 H 0.940 25 6 C 3.988 -- 26 C 1.002 24 C 0.983 69 H 0.972 68 H 0.965 26 6 C 3.922 -- 25 C 1.002 70 H 0.964 27 O 0.942 71 H 0.928 27 8 O 2.305 -- 28 C 1.130 26 C 0.942 28 6 C 3.933 -- 29 C 1.408 37 C 1.200 27 O 1.130 29 6 C 3.981 -- 28 C 1.408 30 C 1.369 72 H 0.966 30 6 C 3.975 -- 31 N 1.496 29 C 1.369 73 H 0.962 31 7 N 3.036 -- 30 C 1.496 32 C 1.288 32 6 C 3.981 -- 31 N 1.288 33 C 1.271 37 C 1.228 33 6 C 3.980 -- 34 C 1.550 32 C 1.271 74 H 0.966 36 N 0.103 34 6 C 3.987 -- 33 C 1.550 35 C 1.316 75 H 0.968 35 6 C 3.976 -- 36 N 1.526 34 C 1.316 76 H 0.962 36 7 N 3.051 -- 35 C 1.526 37 C 1.292 33 C 0.103 37 6 C 3.981 -- 36 N 1.292 32 C 1.228 28 C 1.200 38 6 C 3.989 -- 11 N 1.005 39 C 0.997 77 H 0.956 78 H 0.954 39 6 C 3.986 -- 38 C 0.997 40 C 0.990 79 H 0.973 80 H 0.947 40 6 C 3.920 -- 39 C 0.990 82 H 0.956 81 H 0.946 41 O 0.944 41 8 O 2.305 -- 42 C 1.127 40 C 0.944 42 6 C 3.934 -- 43 C 1.433 51 C 1.177 41 O 1.127 43 6 C 3.982 -- 42 C 1.433 44 C 1.338 83 H 0.961 44 6 C 3.980 -- 45 N 1.529 43 C 1.338 84 H 0.962 45 7 N 3.042 -- 44 C 1.529 46 C 1.267 46 6 C 3.982 -- 47 C 1.275 45 N 1.267 51 C 1.247 47 6 C 3.985 -- 48 C 1.552 46 C 1.275 85 H 0.965 50 N 0.106 48 6 C 3.988 -- 47 C 1.552 49 C 1.316 86 H 0.968 49 6 C 3.976 -- 50 N 1.534 48 C 1.316 87 H 0.962 50 7 N 3.060 -- 49 C 1.534 51 C 1.306 47 C 0.106 51 6 C 3.981 -- 50 N 1.306 46 C 1.247 42 C 1.177 52 6 C 3.986 -- 3 N 1.015 53 C 0.979 88 H 0.961 89 H 0.939 53 6 C 3.987 -- 54 C 1.004 52 C 0.979 91 H 0.973 90 H 0.949 54 6 C 3.932 -- 53 C 1.004 92 H 0.965 93 H 0.965 55 O 0.950 55 8 O 2.303 -- 56 C 1.126 54 C 0.950 56 6 C 3.938 -- 57 C 1.438 65 C 1.182 55 O 1.126 57 6 C 3.982 -- 56 C 1.438 58 C 1.334 94 H 0.964 58 6 C 3.980 -- 59 N 1.532 57 C 1.334 95 H 0.962 59 7 N 3.047 -- 58 C 1.532 60 C 1.269 60 6 C 3.982 -- 61 C 1.272 59 N 1.269 65 C 1.247 61 6 C 3.987 -- 62 C 1.559 60 C 1.272 96 H 0.966 64 N 0.106 62 6 C 3.990 -- 61 C 1.559 63 C 1.308 97 H 0.969 63 6 C 3.973 -- 64 N 1.541 62 C 1.308 98 H 0.955 64 7 N 3.064 -- 63 C 1.541 65 C 1.302 61 C 0.106 65 6 C 3.981 -- 64 N 1.302 60 C 1.247 56 C 1.182 66 1 H 0.996 -- 24 C 0.960 67 1 H 0.995 -- 24 C 0.940 68 1 H 0.995 -- 25 C 0.965 69 1 H 0.995 -- 25 C 0.972 70 1 H 0.996 -- 26 C 0.964 71 1 H 0.991 -- 26 C 0.928 72 1 H 0.996 -- 29 C 0.966 73 1 H 0.996 -- 30 C 0.962 74 1 H 0.997 -- 33 C 0.966 75 1 H 0.996 -- 34 C 0.968 76 1 H 0.997 -- 35 C 0.962 77 1 H 0.998 -- 38 C 0.956 78 1 H 0.997 -- 38 C 0.954 79 1 H 0.997 -- 39 C 0.973 80 1 H 0.990 -- 39 C 0.947 81 1 H 0.990 -- 40 C 0.946 82 1 H 0.998 -- 40 C 0.956 83 1 H 0.997 -- 43 C 0.961 84 1 H 0.997 -- 44 C 0.962 85 1 H 0.995 -- 47 C 0.965 86 1 H 0.996 -- 48 C 0.968 87 1 H 0.997 -- 49 C 0.962 88 1 H 0.996 -- 52 C 0.961 89 1 H 0.995 -- 52 C 0.939 90 1 H 0.994 -- 53 C 0.949 91 1 H 0.996 -- 53 C 0.973 92 1 H 0.996 -- 54 C 0.965 93 1 H 0.996 -- 54 C 0.965 94 1 H 0.997 -- 57 C 0.964 95 1 H 0.997 -- 58 C 0.962 96 1 H 0.996 -- 61 C 0.966 97 1 H 0.997 -- 62 C 0.969 98 1 H 0.996 -- 63 C 0.955 99 7 N 3.485 -- 100 N 2.181 2 Mo 1.208 100 7 N 2.667 -- 99 N 2.181 2 Mo 0.442 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 3.273 0.329 3.923 full: 3.992 0.667 4.614 15.601 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -95.211 12.695 -9.206 -6.892 35.375 104.417 q+dip: -117.886 16.145 -7.677 -10.333 43.795 125.563 full: -117.314 10.615 -5.285 -12.957 46.527 122.600 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 825.8144757 center of mass at/Å : -5.5612088 2.5852650 3.0622553 moments of inertia/u·Å² : 0.8383136E+04 0.1139138E+05 0.1664251E+05 rotational constants/cm⁻¹ : 0.2010898E-02 0.1479858E-02 0.1012926E-02 * 106 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9497715 2 42 Mo 3 7 N 1.9403732 3 7 N 4 6 C 1.4472448 4 6 C 5 6 C 1.5259287 5 6 C 6 7 N 1.4648100 6 7 N 7 6 C 1.4615101 1 7 N 8 6 C 1.4526422 7 6 C 8 6 C 1.5272548 6 7 N 9 6 C 1.4602401 9 6 C 10 6 C 1.5279356 2 42 Mo 11 7 N 1.9789974 (max) 10 6 C 11 7 N 1.4568044 8 6 C 12 1 H 1.0982899 8 6 C 13 1 H 1.1053275 7 6 C 14 1 H 1.0948999 7 6 C 15 1 H 1.1003555 10 6 C 16 1 H 1.1012170 10 6 C 17 1 H 1.1063907 9 6 C 18 1 H 1.0937843 9 6 C 19 1 H 1.1000636 4 6 C 20 1 H 1.1026120 4 6 C 21 1 H 1.1036973 5 6 C 22 1 H 1.0933496 5 6 C 23 1 H 1.0995578 1 7 N 24 6 C 1.4455050 25 6 C 26 6 C 1.5258635 26 6 C 27 8 O 1.4236473 27 8 O 28 6 C 1.3384336 28 6 C 29 6 C 1.3876169 29 6 C 30 6 C 1.3917517 30 6 C 31 7 N 1.3095289 31 7 N 32 6 C 1.3446123 32 6 C 33 6 C 1.4123305 33 6 C 34 6 C 1.3677262 34 6 C 35 6 C 1.4027221 35 6 C 36 7 N 1.3068817 28 6 C 37 6 C 1.4279106 32 6 C 37 6 C 1.4258168 36 7 N 37 6 C 1.3497910 11 7 N 38 6 C 1.4488657 38 6 C 39 6 C 1.5247986 39 6 C 40 6 C 1.5315677 40 6 C 41 8 O 1.4212847 41 8 O 42 6 C 1.3371428 42 6 C 43 6 C 1.3808001 43 6 C 44 6 C 1.3996784 44 6 C 45 7 N 1.3046645 45 7 N 46 6 C 1.3502639 46 6 C 47 6 C 1.4106700 47 6 C 48 6 C 1.3684829 48 6 C 49 6 C 1.4044039 49 6 C 50 7 N 1.3055437 42 6 C 51 6 C 1.4317617 46 6 C 51 6 C 1.4182307 50 7 N 51 6 C 1.3436775 3 7 N 52 6 C 1.4394962 52 6 C 53 6 C 1.5438660 53 6 C 54 6 C 1.5236823 54 6 C 55 8 O 1.4201467 55 8 O 56 6 C 1.3380849 56 6 C 57 6 C 1.3812706 57 6 C 58 6 C 1.4012959 58 6 C 59 7 N 1.3045678 59 7 N 60 6 C 1.3504458 60 6 C 61 6 C 1.4116902 61 6 C 62 6 C 1.3680257 62 6 C 63 6 C 1.4068686 63 6 C 64 7 N 1.3054666 56 6 C 65 6 C 1.4314324 60 6 C 65 6 C 1.4194967 64 7 N 65 6 C 1.3451439 24 6 C 66 1 H 1.1030055 24 6 C 67 1 H 1.0940579 25 6 C 68 1 H 1.0904641 25 6 C 69 1 H 1.0906818 26 6 C 70 1 H 1.0926823 26 6 C 71 1 H 1.1037573 29 6 C 72 1 H 1.0777925 30 6 C 73 1 H 1.0818625 33 6 C 74 1 H 1.0791649 34 6 C 75 1 H 1.0784344 35 6 C 76 1 H 1.0827232 38 6 C 77 1 H 1.1070783 38 6 C 78 1 H 1.1068321 39 6 C 79 1 H 1.0932847 39 6 C 80 1 H 1.0913422 40 6 C 81 1 H 1.0889152 40 6 C 82 1 H 1.0969836 43 6 C 83 1 H 1.0770580 (min) 44 6 C 84 1 H 1.0829884 47 6 C 85 1 H 1.0795220 48 6 C 86 1 H 1.0787940 49 6 C 87 1 H 1.0824151 52 6 C 88 1 H 1.1030798 52 6 C 89 1 H 1.0946894 53 6 C 90 1 H 1.0958049 53 6 C 91 1 H 1.0906940 54 6 C 92 1 H 1.0985175 54 6 C 93 1 H 1.0975565 57 6 C 94 1 H 1.0775348 58 6 C 95 1 H 1.0829287 61 6 C 96 1 H 1.0797592 62 6 C 97 1 H 1.0785145 63 6 C 98 1 H 1.0810006 2 42 Mo 99 7 N 1.8163896 99 7 N 100 7 N 1.1434587 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0919881 1.1070783 1.0770580 6 C 6 C 29 1.4372717 1.5438660 1.3677262 6 C 7 N 21 1.3808431 1.4648100 1.3045678 7 N 7 N 1 1.1434587 1.1434587 1.1434587 6 C 8 O 6 1.3797900 1.4236473 1.3371428 7 N 42 Mo 4 1.9213829 1.9789974 1.8163896 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.33 12.24 14.95 16.47 19.78 26.26 eigval : 29.02 34.86 36.52 43.22 51.87 57.28 eigval : 60.06 64.42 73.28 82.42 86.08 93.19 eigval : 101.54 109.29 116.04 116.78 123.47 132.03 eigval : 138.42 142.69 147.93 151.30 165.15 166.15 eigval : 173.29 179.79 183.72 196.44 203.21 224.56 eigval : 227.58 233.67 242.72 244.05 248.62 260.28 eigval : 271.78 278.69 284.21 298.55 303.73 313.73 eigval : 319.32 323.84 353.67 363.59 367.94 371.41 eigval : 386.67 391.90 393.15 397.90 405.57 412.15 eigval : 419.25 431.20 432.43 433.25 435.71 437.42 eigval : 454.24 459.97 465.11 481.36 485.41 493.82 eigval : 500.68 512.88 516.60 522.93 540.24 541.75 eigval : 553.07 562.42 567.41 568.88 569.86 573.07 eigval : 590.40 593.67 596.15 601.05 619.92 623.23 eigval : 624.35 638.99 712.12 735.97 747.75 749.56 eigval : 750.92 761.77 790.32 790.72 791.03 793.09 eigval : 794.04 808.87 810.83 811.54 818.15 819.87 eigval : 822.55 826.61 836.63 861.78 864.20 878.20 eigval : 881.71 884.90 899.60 903.11 903.73 905.22 eigval : 909.23 912.66 913.59 919.22 921.32 924.63 eigval : 925.64 927.49 936.80 946.77 954.91 962.70 eigval : 975.13 976.49 995.64 1008.46 1029.97 1035.36 eigval : 1044.18 1058.77 1064.10 1067.10 1074.88 1075.86 eigval : 1076.27 1079.67 1080.82 1084.60 1086.34 1096.03 eigval : 1099.25 1101.06 1106.82 1108.42 1110.12 1114.30 eigval : 1120.21 1120.74 1122.26 1124.21 1136.34 1138.68 eigval : 1142.41 1147.71 1150.05 1151.09 1155.44 1177.67 eigval : 1181.01 1193.61 1199.40 1208.30 1215.79 1217.96 eigval : 1219.67 1221.13 1222.88 1225.13 1225.57 1229.26 eigval : 1231.14 1242.69 1244.58 1248.68 1250.99 1257.93 eigval : 1259.04 1263.25 1265.88 1266.43 1269.53 1288.95 eigval : 1292.02 1305.12 1306.49 1310.26 1310.85 1319.31 eigval : 1325.03 1325.64 1327.66 1329.61 1336.87 1337.35 eigval : 1338.27 1338.89 1340.91 1342.39 1347.39 1350.16 eigval : 1352.53 1356.24 1359.59 1361.44 1378.28 1381.86 eigval : 1384.14 1387.37 1430.70 1441.87 1444.53 1445.85 eigval : 1446.35 1446.75 1449.00 1450.68 1455.68 1456.97 eigval : 1457.47 1458.68 1465.17 1466.81 1483.10 1485.47 eigval : 1486.20 1489.89 1496.25 1496.74 1497.28 1528.41 eigval : 1537.32 1539.22 1545.25 1567.30 1568.92 1585.08 eigval : 1591.83 1591.90 2028.58 2749.78 2770.40 2785.94 eigval : 2793.91 2796.91 2814.11 2826.07 2828.98 2846.74 eigval : 2860.91 2870.81 2876.72 2881.81 2883.33 2891.41 eigval : 2905.78 2907.22 2937.85 2943.96 2946.71 2954.86 eigval : 2958.11 2958.64 2962.48 2965.33 2987.60 2989.12 eigval : 2995.11 2996.24 3025.51 3049.37 3049.54 3051.68 eigval : 3054.86 3062.04 3084.77 3086.88 3087.52 3091.78 eigval : 3098.48 3101.39 3103.45 3108.81 3113.83 3114.80 reduced masses (amu) 1: 19.07 2: 16.08 3: 21.90 4: 19.96 5: 14.03 6: 21.37 7: 13.71 8: 14.56 9: 12.26 10: 14.70 11: 11.60 12: 12.52 13: 11.48 14: 12.17 15: 13.08 16: 14.56 17: 14.91 18: 16.86 19: 15.01 20: 13.67 21: 14.67 22: 14.30 23: 11.64 24: 16.16 25: 17.83 26: 13.85 27: 14.99 28: 14.68 29: 12.44 30: 13.03 31: 12.69 32: 13.58 33: 14.26 34: 11.23 35: 11.58 36: 11.18 37: 11.95 38: 10.57 39: 17.81 40: 13.67 41: 13.09 42: 12.43 43: 10.67 44: 12.65 45: 11.78 46: 19.76 47: 15.80 48: 17.21 49: 21.15 50: 9.84 51: 13.94 52: 12.19 53: 20.87 54: 11.55 55: 12.71 56: 9.98 57: 11.05 58: 11.80 59: 10.59 60: 9.82 61: 10.65 62: 10.53 63: 10.52 64: 11.53 65: 10.73 66: 12.56 67: 10.81 68: 13.37 69: 10.20 70: 11.49 71: 17.37 72: 10.55 73: 12.61 74: 11.16 75: 11.31 76: 14.28 77: 21.99 78: 11.90 79: 13.18 80: 11.10 81: 11.91 82: 11.13 83: 11.20 84: 12.70 85: 11.99 86: 11.45 87: 11.35 88: 11.25 89: 11.47 90: 11.83 91: 34.23 92: 10.15 93: 11.64 94: 11.62 95: 10.87 96: 10.85 97: 10.86 98: 10.56 99: 11.41 100: 11.31 101: 12.04 102: 12.09 103: 12.09 104: 10.25 105: 6.13 106: 4.36 107: 5.04 108: 4.11 109: 4.68 110: 9.79 111: 11.05 112: 11.00 113: 7.78 114: 3.68 115: 3.64 116: 6.69 117: 3.57 118: 6.01 119: 6.41 120: 11.96 121: 11.23 122: 11.63 123: 7.05 124: 4.05 125: 3.87 126: 8.88 127: 3.99 128: 4.24 129: 6.53 130: 4.17 131: 3.52 132: 3.55 133: 3.62 134: 7.76 135: 4.07 136: 8.48 137: 8.48 138: 8.39 139: 8.55 140: 8.38 141: 8.09 142: 10.65 143: 7.54 144: 8.28 145: 8.20 146: 8.35 147: 7.86 148: 8.14 149: 8.96 150: 7.74 151: 7.82 152: 8.98 153: 8.41 154: 7.64 155: 8.07 156: 7.20 157: 9.08 158: 9.60 159: 9.30 160: 8.75 161: 9.09 162: 7.16 163: 8.17 164: 5.38 165: 5.82 166: 8.44 167: 7.86 168: 3.30 169: 7.97 170: 4.39 171: 4.95 172: 9.47 173: 6.99 174: 5.25 175: 4.23 176: 3.57 177: 3.95 178: 4.10 179: 3.95 180: 5.03 181: 4.70 182: 5.55 183: 5.10 184: 7.43 185: 5.63 186: 6.75 187: 4.35 188: 4.82 189: 5.25 190: 3.60 191: 5.13 192: 7.48 193: 3.61 194: 3.34 195: 8.20 196: 2.90 197: 5.30 198: 9.90 199: 3.68 200: 4.04 201: 10.27 202: 7.30 203: 6.72 204: 3.59 205: 3.92 206: 3.71 207: 4.11 208: 3.80 209: 5.81 210: 6.27 211: 8.35 212: 7.32 213: 4.49 214: 9.14 215: 3.99 216: 4.09 217: 5.68 218: 9.29 219: 9.22 220: 8.25 221: 10.90 222: 3.99 223: 11.52 224: 11.56 225: 3.90 226: 4.32 227: 7.49 228: 9.14 229: 2.97 230: 9.51 231: 2.14 232: 1.94 233: 1.93 234: 1.95 235: 1.92 236: 2.03 237: 2.23 238: 2.73 239: 10.77 240: 11.13 241: 11.02 242: 2.02 243: 1.85 244: 1.88 245: 1.91 246: 11.75 247: 11.91 248: 11.88 249: 12.01 250: 11.96 251: 11.96 252: 11.81 253: 11.89 254: 11.88 255: 14.00 256: 1.95 257: 1.80 258: 1.79 259: 1.42 260: 1.91 261: 1.74 262: 1.71 263: 1.72 264: 1.46 265: 1.59 266: 1.73 267: 1.73 268: 1.94 269: 1.73 270: 1.60 271: 1.48 272: 1.71 273: 1.75 274: 1.70 275: 1.71 276: 1.71 277: 1.71 278: 1.72 279: 1.72 280: 1.83 281: 1.76 282: 1.95 283: 1.66 284: 1.54 285: 1.75 286: 1.79 287: 1.79 288: 1.79 289: 1.79 290: 1.80 291: 1.79 292: 1.79 293: 1.81 294: 1.79 295: 1.90 296: 1.90 297: 1.90 298: 1.84 299: 1.84 300: 1.83 IR intensities (km·mol⁻¹) 1: 0.61 2: 0.52 3: 0.37 4: 0.39 5: 0.40 6: 0.25 7: 0.05 8: 0.29 9: 0.04 10: 0.37 11: 0.50 12: 1.29 13: 0.41 14: 0.93 15: 0.49 16: 0.90 17: 0.26 18: 0.90 19: 0.24 20: 2.87 21: 0.23 22: 2.88 23: 3.25 24: 2.70 25: 3.12 26: 1.44 27: 1.15 28: 5.46 29: 0.50 30: 3.36 31: 0.61 32: 2.50 33: 4.15 34: 0.18 35: 4.42 36: 6.55 37: 9.98 38: 2.03 39: 4.10 40: 6.36 41: 0.03 42: 0.90 43: 2.35 44: 4.36 45: 2.62 46: 2.64 47: 0.17 48: 12.90 49: 11.02 50: 9.25 51: 11.11 52: 4.77 53: 13.13 54: 7.26 55: 20.78 56: 0.91 57: 28.19 58: 24.70 59: 2.97 60: 0.25 61: 1.94 62: 0.84 63: 1.43 64: 8.49 65: 7.83 66: 26.34 67: 35.39 68: 10.81 69: 1.88 70: 3.45 71: 9.75 72: 2.11 73: 2.47 74: 10.85 75: 14.25 76: 0.59 77: 10.68 78: 2.17 79: 13.62 80: 2.96 81: 2.36 82: 0.90 83: 17.36 84: 25.62 85: 12.06 86: 0.33 87: 10.60 88: 0.81 89: 1.59 90: 4.61 91: 8.88 92: 1.49 93: 0.53 94: 3.93 95: 17.86 96: 3.33 97: 25.31 98: 5.28 99: 10.22 100: 42.54 101: 1.45 102: 1.04 103: 1.53 104: 66.70 105: 47.34 106: 1.78 107: 13.95 108: 15.00 109: 6.18 110: 35.38 111: 14.51 112: 9.28 113: 11.91 114: 41.38 115: 31.50 116: 13.41 117: 31.64 118: 25.07 119: 8.59 120: 5.97 121: 11.01 122: 4.58 123: 20.21 124: 1.75 125: 1.56 126: 3.78 127: 3.78 128: 3.58 129: 45.70 130: 0.41 131: 0.99 132: 0.67 133: 3.16 134:176.89 135: 0.49 136: 28.94 137: 17.48 138: 2.51 139: 34.89 140: 9.51 141: 4.75 142: 15.36 143: 7.16 144: 15.64 145: 1.99 146: 28.69 147: 41.19 148: 8.37 149: 41.72 150: 52.98 151: 12.94 152: 54.39 153: 21.92 154: 25.68 155: 8.51 156: 32.63 157: 17.82 158:113.34 159: 44.33 160: 42.00 161: 41.38 162: 29.17 163: 13.62 164: 7.35 165: 62.14 166:110.05 167: 41.03 168: 6.31 169: 18.30 170: 10.43 171: 9.94 172: 22.20 173: 24.50 174: 0.69 175: 4.70 176: 23.54 177: 5.05 178: 1.31 179: 8.99 180: 9.27 181: 1.05 182: 2.83 183: 6.91 184: 8.58 185: 3.84 186: 7.41 187: 13.55 188: 19.65 189: 15.29 190: 36.36 191: 42.32 192:114.54 193: 25.83 194: 23.46 195: 59.17 196: 6.39 197: 12.39 198: 33.61 199: 9.52 200: 41.32 201:132.08 202: 23.61 203: 51.30 204: 10.47 205: 15.25 206: 18.91 207: 30.21 208: 3.52 209: 55.54 210: 16.66 211: 50.31 212: 37.05 213: 13.88 214: 23.46 215: 5.90 216: 4.60 217: 4.32 218: 54.66 219: 61.02 220: 23.38 221:196.20 222: 10.04 223: 57.94 224:125.89 225: 33.25 226: 58.28 227: 81.86 228:101.21 229: 5.55 230: 48.12 231: 1.08 232: 1.12 233: 1.00 234: 1.80 235: 2.41 236: 34.71 237: 11.13 238: 30.33 239:430.24 240:256.90 241:103.82 242: 7.15 243: 7.75 244: 8.57 245: 23.08 246:888.60 247: 59.54 248:394.85 249: 75.57 250: 44.17 251: 38.66 252:106.12 253: 42.02 254: 12.98 255:****** 256: 87.91 257: 69.52 258:138.86 259:156.14 260: 77.87 261: 33.18 262:210.41 263:258.91 264:378.07 265:116.47 266: 51.53 267: 99.04 268: 45.75 269:248.68 270:145.35 271:123.58 272: 27.69 273: 57.40 274: 30.02 275: 63.90 276: 12.89 277: 22.26 278: 19.49 279: 24.56 280: 65.14 281: 98.84 282: 37.03 283: 3.74 284: 76.32 285: 1.66 286: 31.12 287: 40.56 288: 31.78 289: 20.03 290: 44.45 291: 9.94 292: 8.53 293: 3.05 294: 16.14 295: 52.87 296: 26.20 297: 41.96 298: 33.57 299: 17.15 300: 12.84 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 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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 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 294 : : # 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 7.33 -2.57277 ( 0.05%) -1.62543 ( 99.95%) -1.62587 2 12.24 -2.26878 ( 0.36%) -1.47343 ( 99.64%) -1.47627 3 14.95 -2.15042 ( 0.79%) -1.41423 ( 99.21%) -1.42007 4 16.47 -2.09309 ( 1.16%) -1.38556 ( 98.84%) -1.39378 5 19.78 -1.98441 ( 2.39%) -1.33119 ( 97.61%) -1.34682 6 26.26 -1.81683 ( 7.07%) -1.24732 ( 92.93%) -1.28758 7 29.02 -1.75776 ( 10.19%) -1.21774 ( 89.81%) -1.27275 8 34.86 -1.64924 ( 19.11%) -1.16338 ( 80.89%) -1.25625 9 36.52 -1.62182 ( 22.15%) -1.14963 ( 77.85%) -1.25422 10 43.22 -1.52225 ( 35.83%) -1.09970 ( 64.17%) -1.25110 11 51.87 -1.41469 ( 53.66%) -1.04568 ( 46.34%) -1.24369 12 57.28 -1.35621 ( 63.27%) -1.01627 ( 36.73%) -1.23134 13 60.06 -1.32836 ( 67.55%) -1.00226 ( 32.45%) -1.22253 14 64.42 -1.28711 ( 73.37%) -0.98148 ( 26.63%) -1.20573 15 73.28 -1.21150 ( 82.18%) -0.94332 ( 17.82%) -1.16372 16 82.42 -1.14265 ( 88.07%) -0.90849 ( 11.93%) -1.11472 17 86.08 -1.11721 ( 89.78%) -0.89560 ( 10.22%) -1.09456 18 93.19 -1.07095 ( 92.35%) -0.87211 ( 7.65%) -1.05574 19 101.54 -1.02105 ( 94.45%) -0.84669 ( 5.55%) -1.01137 20 109.29 -0.97838 ( 95.80%) -0.82489 ( 4.20%) -0.97194 21 116.04 -0.94374 ( 96.67%) -0.80715 ( 3.33%) -0.93919 22 116.78 -0.94004 ( 96.75%) -0.80525 ( 3.25%) -0.93566 23 123.47 -0.90796 ( 97.38%) -0.78875 ( 2.62%) -0.90484 24 132.03 -0.86950 ( 97.98%) -0.76890 ( 2.02%) -0.86747 25 138.42 -0.84244 ( 98.33%) -0.75489 ( 1.67%) -0.84097 26 142.69 -0.82514 ( 98.51%) -0.74590 ( 1.49%) -0.82396 27 147.93 -0.80462 ( 98.71%) -0.73521 ( 1.29%) -0.80372 28 151.30 -0.79183 ( 98.82%) -0.72854 ( 1.18%) -0.79109 29 165.15 -0.74237 ( 99.17%) -0.70258 ( 0.83%) -0.74204 30 166.15 -0.73897 ( 99.19%) -0.70079 ( 0.81%) -0.73866 31 173.29 -0.71541 ( 99.31%) -0.68834 ( 0.69%) -0.71522 32 179.79 -0.69487 ( 99.41%) -0.67743 ( 0.59%) -0.69477 33 183.72 -0.68284 ( 99.45%) -0.67102 ( 0.55%) -0.68278 34 196.44 -0.64584 ( 99.58%) -0.65118 ( 0.42%) -0.64586 35 203.21 -0.62725 ( 99.63%) -0.64115 ( 0.37%) -0.62730 36 224.56 -0.57305 ( 99.75%) -0.61156 ( 0.25%) -0.57314 37 227.58 -0.56587 ( 99.77%) -0.60760 ( 0.23%) -0.56597 38 233.67 -0.55174 ( 99.79%) -0.59978 ( 0.21%) -0.55184 39 242.72 -0.53155 ( 99.82%) -0.58852 ( 0.18%) -0.53166 40 244.05 -0.52867 ( 99.82%) -0.58690 ( 0.18%) -0.52877 41 248.62 -0.51887 ( 99.84%) -0.58140 ( 0.16%) -0.51898 42 260.28 -0.49489 ( 99.86%) -0.56783 ( 0.14%) -0.49499 43 271.78 -0.47253 ( 99.89%) -0.55502 ( 0.11%) -0.47262 44 278.69 -0.45965 ( 99.90%) -0.54758 ( 0.10%) -0.45974 45 284.21 -0.44967 ( 99.90%) -0.54177 ( 0.10%) -0.44976 46 298.55 -0.42486 ( 99.92%) -0.52718 ( 0.08%) -0.42494 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.112E+25 29755.226 179.447 188.095 ROT 0.963E+08 888.752 2.981 39.513 INT 0.107E+33 30643.979 182.427 227.608 TR 0.230E+29 1481.254 4.968 45.990 TOT 32125.2325 187.3955 273.5983 1144.7351 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.511948E-01 0.839372E+00 0.129995E+00 0.709377E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -155.288502154168 Eh :: ::.................................................:: :: total energy -155.997879184778 Eh :: :: zero point energy 0.788177578003 Eh :: :: G(RRHO) w/o ZPVE -0.078800547392 Eh :: :: G(RRHO) contrib. 0.709377030610 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -155.997879184778 Eh | | TOTAL ENTHALPY -155.158506790019 Eh | | TOTAL FREE ENERGY -155.288502154168 Eh | | GRADIENT NORM 0.000270456331 Eh/α | | HOMO-LUMO GAP 0.210635465170 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:20.651 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 51.458 sec * cpu-time: 0 d, 0 h, 6 min, 41.887 sec * ratio c/w: 7.810 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.140 sec * cpu-time: 0 d, 0 h, 0 min, 1.111 sec * ratio c/w: 7.929 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.863 sec * cpu-time: 0 d, 0 h, 1 min, 34.847 sec * ratio c/w: 7.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 39.223 sec * cpu-time: 0 d, 0 h, 5 min, 4.263 sec * ratio c/w: 7.757 speedup