----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:35:05.567 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node313 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 269 : : # atomic orbitals 268 : : # shells 154 : : # 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 -157.2952487 -0.157295E+03 0.614E+00 1.09 0.0 T 2 -156.2945660 0.100068E+01 0.562E+00 0.08 1.0 T 3 -158.7404836 -0.244592E+01 0.286E+00 1.64 1.0 T 4 -158.9000757 -0.159592E+00 0.215E+00 0.55 1.0 T 5 -158.1498630 0.750213E+00 0.244E+00 0.50 1.0 T 6 -158.9035508 -0.753688E+00 0.803E-01 1.14 1.0 T 7 -158.9263287 -0.227779E-01 0.521E-01 1.07 1.0 T 8 -158.9277387 -0.141003E-02 0.289E-01 1.20 1.0 T 9 -158.9317686 -0.402984E-02 0.166E-01 1.08 1.0 T 10 -158.9321455 -0.376995E-03 0.149E-01 1.02 1.0 T 11 -158.9322251 -0.795965E-04 0.962E-02 1.01 1.0 T 12 -158.9327208 -0.495696E-03 0.557E-02 0.97 1.0 T 13 -158.9327960 -0.751762E-04 0.446E-02 0.94 1.0 T 14 -158.9328933 -0.972631E-04 0.252E-02 0.89 1.0 T 15 -158.9329166 -0.232980E-04 0.132E-02 0.86 1.0 T 16 -158.9329261 -0.950090E-05 0.606E-03 0.83 1.7 T 17 -158.9329280 -0.196785E-05 0.332E-03 0.82 3.0 T 18 -158.9329288 -0.713105E-06 0.183E-03 0.81 5.5 T 19 -158.9329288 -0.202258E-07 0.103E-03 0.81 9.8 T 20 -158.9329288 0.331519E-08 0.651E-04 0.81 15.5 T 21 -158.9329288 -0.285567E-07 0.259E-04 0.81 39.0 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7913476 -21.5337 ... ... ... ... 137 2.0000 -0.4176831 -11.3657 138 2.0000 -0.4160636 -11.3217 139 2.0000 -0.4127432 -11.2313 140 2.0000 -0.4122237 -11.2172 141 2.0000 -0.3977695 -10.8239 142 1.9996 -0.3885733 -10.5736 143 1.0004 -0.3736560 -10.1677 (HOMO) 144 0.0000 -0.3437405 -9.3537 (LUMO) 145 -0.3408394 -9.2747 146 -0.3389602 -9.2236 147 -0.3152815 -8.5792 148 -0.3084232 -8.3926 ... ... ... 268 1.4131579 38.4540 ------------------------------------------------------------- HL-Gap 0.0299155 Eh 0.8140 eV Fermi-level -0.3699189 Eh -10.0660 eV SCC (total) 0 d, 0 h, 0 min, 0.332 sec SCC setup ... 0 min, 0.004 sec ( 1.113%) Dispersion ... 0 min, 0.003 sec ( 0.929%) classical contributions ... 0 min, 0.000 sec ( 0.112%) integral evaluation ... 0 min, 0.014 sec ( 4.107%) iterations ... 0 min, 0.261 sec ( 78.574%) molecular gradient ... 0 min, 0.049 sec ( 14.702%) printout ... 0 min, 0.001 sec ( 0.448%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -157.028513659993 Eh :: :: total w/o Gsasa/hb -156.983788094701 Eh :: :: gradient norm 0.115092850924 Eh/a0 :: :: HOMO-LUMO gap 0.814041790778 eV :: ::.................................................:: :: SCC energy -158.932928802670 Eh :: :: -> isotropic ES 0.233890479975 Eh :: :: -> anisotropic ES -0.000857905418 Eh :: :: -> anisotropic XC 0.118490468318 Eh :: :: -> dispersion -0.142774604459 Eh :: :: -> Gsolv -0.100108384608 Eh :: :: -> Gelec -0.055382819316 Eh :: :: -> Gsasa -0.049249445164 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.895337827849 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999998 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 294 : : ANC micro-cycles 20 : : degrees of freedom 288 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9734714976123223E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010105 0.010156 0.010270 0.010351 0.010471 0.010514 0.010522 0.010622 0.010860 0.011007 0.011141 Highest eigenvalues 2.164169 2.165268 2.187453 2.210579 2.214050 2.220082 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -158.9329288 -0.158933E+03 0.102E-04 0.81 0.0 T 2 -158.9329288 0.656485E-09 0.171E-04 0.81 59.0 T 3 -158.9329288 -0.130831E-08 0.656E-05 0.81 153.9 T SCC iter. ... 0 min, 0.040 sec gradient ... 0 min, 0.048 sec * total energy : -157.0285137 Eh change -0.4113275E-08 Eh gradient norm : 0.1150954 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3513739 α lambda -0.2529337E-01 maximum displ.: 0.1336375 α in ANC's #68, #69, #159, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -159.0410206 -0.159041E+03 0.268E-01 0.91 0.0 T 2 -159.0371490 0.387164E-02 0.511E-01 1.02 1.0 T 3 -159.0424440 -0.529501E-02 0.901E-02 0.99 1.0 T 4 -159.0423927 0.512645E-04 0.838E-02 0.98 1.0 T 5 -159.0424553 -0.625219E-04 0.212E-02 1.00 1.0 T 6 -159.0424724 -0.171792E-04 0.126E-02 1.00 1.0 T 7 -159.0424792 -0.678364E-05 0.714E-03 1.00 1.4 T 8 -159.0424802 -0.101063E-05 0.326E-03 1.00 3.1 T 9 -159.0424805 -0.271696E-06 0.173E-03 1.00 5.9 T 10 -159.0424806 -0.682228E-07 0.902E-04 1.00 11.2 T 11 -159.0424806 -0.102004E-07 0.465E-04 1.00 21.7 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.049 sec * total energy : -157.0462495 Eh change -0.1773582E-01 Eh gradient norm : 0.0516537 Eh/α predicted -0.1421004E-01 ( -19.88%) displ. norm : 0.3971861 α lambda -0.1025958E-01 maximum displ.: 0.1657852 α in ANC's #68, #35, #69, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -159.1115840 -0.159112E+03 0.225E-01 1.10 0.0 T 2 -159.1093179 0.226616E-02 0.374E-01 1.21 1.0 T 3 -159.1126968 -0.337894E-02 0.860E-02 1.18 1.0 T 4 -159.1126186 0.781894E-04 0.788E-02 1.17 1.0 T 5 -159.1127160 -0.974223E-04 0.193E-02 1.18 1.0 T 6 -159.1127280 -0.119239E-04 0.149E-02 1.18 1.0 T 7 -159.1127339 -0.595852E-05 0.658E-03 1.18 1.5 T 8 -159.1127343 -0.369432E-06 0.323E-03 1.18 3.1 T 9 -159.1127345 -0.179130E-06 0.180E-03 1.18 5.6 T 10 -159.1127346 -0.788281E-07 0.114E-03 1.18 8.8 T 11 -159.1127346 -0.882417E-08 0.491E-04 1.18 20.6 T 12 -159.1127346 -0.358784E-08 0.212E-04 1.18 47.7 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.049 sec * total energy : -157.0509602 Eh change -0.4710673E-02 Eh gradient norm : 0.0266804 Eh/α predicted -0.5939052E-02 ( 26.08%) displ. norm : 0.3684118 α lambda -0.4483931E-02 maximum displ.: 0.1344220 α in ANC's #33, #35, #68, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -159.1237031 -0.159124E+03 0.185E-01 1.19 0.0 T 2 -159.1229553 0.747775E-03 0.290E-01 1.24 1.0 T 3 -159.1240668 -0.111146E-02 0.687E-02 1.22 1.0 T 4 -159.1240247 0.420610E-04 0.675E-02 1.21 1.0 T 5 -159.1240807 -0.560321E-04 0.115E-02 1.22 1.0 T 6 -159.1240821 -0.134252E-05 0.101E-02 1.22 1.0 T 7 -159.1240834 -0.138078E-05 0.598E-03 1.22 1.7 T 8 -159.1240837 -0.207080E-06 0.203E-03 1.22 5.0 T 9 -159.1240837 -0.556335E-07 0.109E-03 1.22 9.2 T 10 -159.1240837 -0.775793E-08 0.825E-04 1.22 12.2 T 11 -159.1240837 -0.630797E-08 0.300E-04 1.22 33.7 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.049 sec * total energy : -157.0518161 Eh change -0.8559036E-03 Eh gradient norm : 0.0291924 Eh/α predicted -0.2546271E-02 ( 197.50%) displ. norm : 0.1938495 α lambda -0.2610411E-02 maximum displ.: 0.1105795 α in ANC's #44, #12, #13, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -159.1112688 -0.159111E+03 0.119E-01 1.17 0.0 T 2 -159.1109401 0.328723E-03 0.209E-01 1.15 1.0 T 3 -159.1113970 -0.456917E-03 0.366E-02 1.16 1.0 T 4 -159.1113893 0.768056E-05 0.374E-02 1.17 1.0 T 5 -159.1113996 -0.102660E-04 0.705E-03 1.16 1.4 T 6 -159.1114011 -0.152400E-05 0.374E-03 1.16 2.7 T 7 -159.1114014 -0.269499E-06 0.246E-03 1.16 4.1 T 8 -159.1114014 -0.227077E-07 0.599E-04 1.16 16.9 T 9 -159.1114014 -0.446747E-08 0.441E-04 1.16 22.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.049 sec * total energy : -157.0534737 Eh change -0.1657661E-02 Eh gradient norm : 0.0089637 Eh/α predicted -0.1354253E-02 ( -18.30%) displ. norm : 0.2869541 α lambda -0.9806448E-03 maximum displ.: 0.1137758 α in ANC's #13, #12, #44, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -159.1061719 -0.159106E+03 0.585E-02 1.15 0.0 T 2 -159.1060193 0.152637E-03 0.819E-02 1.15 1.0 T 3 -159.1062532 -0.233932E-03 0.314E-02 1.14 1.0 T 4 -159.1062491 0.416319E-05 0.235E-02 1.15 1.0 T 5 -159.1062569 -0.786276E-05 0.121E-02 1.15 1.0 T 6 -159.1062588 -0.181791E-05 0.215E-03 1.15 4.7 T 7 -159.1062587 0.579294E-07 0.218E-03 1.15 4.6 T 8 -159.1062589 -0.176754E-06 0.141E-03 1.15 7.2 T 9 -159.1062589 -0.228758E-07 0.448E-04 1.15 22.6 T 10 -159.1062589 -0.402824E-08 0.226E-04 1.15 44.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.049 sec * total energy : -157.0542228 Eh change -0.7490724E-03 Eh gradient norm : 0.0068739 Eh/α predicted -0.5307005E-03 ( -29.15%) displ. norm : 0.4494081 α lambda -0.9879310E-03 maximum displ.: 0.1956321 α in ANC's #13, #12, #44, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -159.1046183 -0.159105E+03 0.854E-02 1.15 0.0 T 2 -159.1040814 0.536864E-03 0.163E-01 1.14 1.0 T 3 -159.1048588 -0.777383E-03 0.327E-02 1.13 1.0 T 4 -159.1048225 0.362909E-04 0.333E-02 1.13 1.0 T 5 -159.1048669 -0.444301E-04 0.174E-02 1.14 1.0 T 6 -159.1048707 -0.373956E-05 0.296E-03 1.13 3.4 T 7 -159.1048706 0.103324E-06 0.308E-03 1.13 3.3 T 8 -159.1048709 -0.377046E-06 0.185E-03 1.13 5.5 T 9 -159.1048710 -0.425050E-07 0.650E-04 1.13 15.5 T 10 -159.1048710 -0.270887E-08 0.333E-04 1.13 30.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.049 sec * total energy : -157.0549609 Eh change -0.7380898E-03 Eh gradient norm : 0.0071145 Eh/α predicted -0.5937450E-03 ( -19.56%) displ. norm : 0.4613124 α lambda -0.7157054E-03 maximum displ.: 0.2167205 α in ANC's #13, #12, #14, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -159.1057795 -0.159106E+03 0.814E-02 1.15 0.0 T 2 -159.1054149 0.364674E-03 0.160E-01 1.14 1.0 T 3 -159.1059356 -0.520689E-03 0.293E-02 1.14 1.0 T 4 -159.1059028 0.327813E-04 0.310E-02 1.14 1.0 T 5 -159.1059413 -0.385529E-04 0.126E-02 1.14 1.0 T 6 -159.1059435 -0.218285E-05 0.297E-03 1.14 3.4 T 7 -159.1059434 0.113715E-06 0.259E-03 1.14 3.9 T 8 -159.1059437 -0.288273E-06 0.162E-03 1.14 6.2 T 9 -159.1059437 -0.297774E-07 0.549E-04 1.14 18.4 T 10 -159.1059437 -0.247564E-08 0.296E-04 1.14 34.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.049 sec * total energy : -157.0555000 Eh change -0.5390690E-03 Eh gradient norm : 0.0076022 Eh/α predicted -0.4340102E-03 ( -19.49%) displ. norm : 0.4492676 α lambda -0.5444146E-03 maximum displ.: 0.2122272 α in ANC's #13, #12, #14, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -159.1096304 -0.159110E+03 0.719E-02 1.15 0.0 T 2 -159.1095857 0.447381E-04 0.106E-01 1.14 1.0 T 3 -159.1096689 -0.832341E-04 0.311E-02 1.14 1.0 T 4 -159.1096661 0.282533E-05 0.209E-02 1.14 1.0 T 5 -159.1096714 -0.530930E-05 0.762E-03 1.14 1.3 T 6 -159.1096720 -0.613989E-06 0.244E-03 1.14 4.1 T 7 -159.1096721 -0.667673E-07 0.192E-03 1.14 5.2 T 8 -159.1096721 -0.569409E-07 0.105E-03 1.14 9.6 T 9 -159.1096721 -0.923131E-08 0.283E-04 1.14 35.7 T 10 -159.1096721 0.385455E-09 0.269E-04 1.14 37.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.049 sec * total energy : -157.0559159 Eh change -0.4159009E-03 Eh gradient norm : 0.0055323 Eh/α predicted -0.3271517E-03 ( -21.34%) displ. norm : 0.4567694 α lambda -0.4431073E-03 maximum displ.: 0.2121154 α in ANC's #14, #13, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -159.1111203 -0.159111E+03 0.693E-02 1.15 0.0 T 2 -159.1111157 0.455042E-05 0.833E-02 1.15 1.0 T 3 -159.1111466 -0.308831E-04 0.330E-02 1.15 1.0 T 4 -159.1111428 0.378174E-05 0.156E-02 1.15 1.0 T 5 -159.1111494 -0.658775E-05 0.645E-03 1.15 1.6 T 6 -159.1111500 -0.561942E-06 0.225E-03 1.15 4.5 T 7 -159.1111501 -0.105215E-06 0.127E-03 1.15 8.0 T 8 -159.1111501 -0.286134E-07 0.860E-04 1.15 11.7 T 9 -159.1111501 -0.118759E-07 0.304E-04 1.15 33.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.049 sec * total energy : -157.0562482 Eh change -0.3323366E-03 Eh gradient norm : 0.0037518 Eh/α predicted -0.2677789E-03 ( -19.43%) displ. norm : 0.4202657 α lambda -0.3352100E-03 maximum displ.: 0.2171143 α in ANC's #14, #13, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -159.1122569 -0.159112E+03 0.550E-02 1.14 0.0 T 2 -159.1122327 0.241517E-04 0.560E-02 1.14 1.0 T 3 -159.1122782 -0.454383E-04 0.377E-02 1.14 1.0 T 4 -159.1122762 0.203752E-05 0.222E-02 1.14 1.0 T 5 -159.1122875 -0.113006E-04 0.722E-03 1.14 1.4 T 6 -159.1122884 -0.914329E-06 0.211E-03 1.14 4.8 T 7 -159.1122885 -0.896984E-07 0.976E-04 1.14 10.3 T 8 -159.1122885 -0.549826E-08 0.692E-04 1.14 14.6 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -157.0564945 Eh change -0.2463273E-03 Eh gradient norm : 0.0056083 Eh/α predicted -0.1972137E-03 ( -19.94%) displ. norm : 0.3555332 α lambda -0.2876694E-03 maximum displ.: 0.1822039 α in ANC's #14, #7, #13, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -159.1113253 -0.159111E+03 0.472E-02 1.14 0.0 T 2 -159.1113164 0.890331E-05 0.421E-02 1.14 1.0 T 3 -159.1113294 -0.129852E-04 0.430E-02 1.14 1.0 T 4 -159.1113215 0.790615E-05 0.203E-02 1.14 1.0 T 5 -159.1113429 -0.213901E-04 0.569E-03 1.14 1.8 T 6 -159.1113432 -0.333188E-06 0.199E-03 1.14 5.1 T 7 -159.1113433 -0.636325E-07 0.101E-03 1.14 10.0 T 8 -159.1113433 -0.285985E-07 0.645E-04 1.14 15.7 T 9 -159.1113433 -0.313122E-08 0.207E-04 1.14 48.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.049 sec * total energy : -157.0567155 Eh change -0.2209947E-03 Eh gradient norm : 0.0056545 Eh/α predicted -0.1620168E-03 ( -26.69%) displ. norm : 0.3658531 α lambda -0.3116179E-03 maximum displ.: 0.1682516 α in ANC's #14, #7, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -159.1108601 -0.159111E+03 0.599E-02 1.13 0.0 T 2 -159.1108534 0.666351E-05 0.570E-02 1.14 1.0 T 3 -159.1108842 -0.308378E-04 0.457E-02 1.13 1.0 T 4 -159.1108866 -0.239498E-05 0.196E-02 1.13 1.0 T 5 -159.1108952 -0.854735E-05 0.631E-03 1.13 1.6 T 6 -159.1108954 -0.182310E-06 0.372E-03 1.13 2.7 T 7 -159.1108954 -0.562604E-07 0.114E-03 1.13 8.9 T 8 -159.1108954 -0.251846E-07 0.513E-04 1.14 19.7 T 9 -159.1108955 -0.109816E-08 0.428E-04 1.14 23.6 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.049 sec * total energy : -157.0569488 Eh change -0.2332982E-03 Eh gradient norm : 0.0054939 Eh/α predicted -0.1766690E-03 ( -24.27%) displ. norm : 0.3550840 α lambda -0.2492935E-03 maximum displ.: 0.1524545 α in ANC's #7, #14, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -159.1088613 -0.159109E+03 0.591E-02 1.14 0.0 T 2 -159.1088603 0.102014E-05 0.436E-02 1.13 1.0 T 3 -159.1088771 -0.168319E-04 0.316E-02 1.13 1.0 T 4 -159.1088875 -0.103662E-04 0.218E-02 1.13 1.0 T 5 -159.1088970 -0.946233E-05 0.745E-03 1.13 1.4 T 6 -159.1088972 -0.235908E-06 0.399E-03 1.13 2.5 T 7 -159.1088972 -0.230365E-07 0.174E-03 1.13 5.8 T 8 -159.1088973 -0.314410E-07 0.938E-04 1.13 10.8 T 9 -159.1088973 -0.651522E-08 0.324E-04 1.13 31.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.049 sec * total energy : -157.0571348 Eh change -0.1859697E-03 Eh gradient norm : 0.0035497 Eh/α predicted -0.1403662E-03 ( -24.52%) displ. norm : 0.3345150 α lambda -0.2034755E-03 maximum displ.: 0.1527281 α in ANC's #7, #8, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -159.1087834 -0.159109E+03 0.534E-02 1.13 0.0 T 2 -159.1087758 0.760004E-05 0.442E-02 1.13 1.0 T 3 -159.1087999 -0.240943E-04 0.298E-02 1.13 1.0 T 4 -159.1088088 -0.894367E-05 0.223E-02 1.13 1.0 T 5 -159.1088145 -0.565411E-05 0.828E-03 1.13 1.2 T 6 -159.1088152 -0.711604E-06 0.273E-03 1.13 3.7 T 7 -159.1088152 -0.403732E-07 0.157E-03 1.13 6.4 T 8 -159.1088152 -0.199767E-07 0.817E-04 1.13 12.4 T 9 -159.1088152 -0.106978E-07 0.289E-04 1.13 35.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.049 sec * total energy : -157.0572900 Eh change -0.1552530E-03 Eh gradient norm : 0.0039677 Eh/α predicted -0.1131230E-03 ( -27.14%) displ. norm : 0.3224456 α lambda -0.1801459E-03 maximum displ.: 0.1540687 α in ANC's #7, #8, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -159.1098761 -0.159110E+03 0.447E-02 1.13 0.0 T 2 -159.1098660 0.100843E-04 0.433E-02 1.13 1.0 T 3 -159.1098871 -0.211115E-04 0.280E-02 1.13 1.0 T 4 -159.1098907 -0.358959E-05 0.159E-02 1.13 1.0 T 5 -159.1098933 -0.257231E-05 0.752E-03 1.13 1.3 T 6 -159.1098938 -0.575138E-06 0.177E-03 1.13 5.7 T 7 -159.1098939 -0.493628E-08 0.979E-04 1.13 10.3 T 8 -159.1098939 -0.579098E-08 0.570E-04 1.13 17.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -157.0574294 Eh change -0.1393485E-03 Eh gradient norm : 0.0046297 Eh/α predicted -0.9943914E-04 ( -28.64%) displ. norm : 0.3304153 α lambda -0.1640647E-03 maximum displ.: 0.1606951 α in ANC's #7, #8, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -159.1117681 -0.159112E+03 0.407E-02 1.13 0.0 T 2 -159.1117674 0.757881E-06 0.380E-02 1.13 1.0 T 3 -159.1117720 -0.465421E-05 0.258E-02 1.13 1.0 T 4 -159.1117719 0.154078E-06 0.115E-02 1.13 1.0 T 5 -159.1117739 -0.203077E-05 0.446E-03 1.13 2.3 T 6 -159.1117740 -0.872570E-07 0.139E-03 1.13 7.2 T 7 -159.1117740 -0.515254E-08 0.568E-04 1.13 17.8 T 8 -159.1117740 -0.327947E-08 0.461E-04 1.13 21.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -157.0575569 Eh change -0.1275128E-03 Eh gradient norm : 0.0040030 Eh/α predicted -0.9099359E-04 ( -28.64%) displ. norm : 0.3475278 α lambda -0.1524243E-03 maximum displ.: 0.1699552 α in ANC's #7, #8, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -159.1129017 -0.159113E+03 0.421E-02 1.13 0.0 T 2 -159.1129007 0.106283E-05 0.380E-02 1.12 1.0 T 3 -159.1129040 -0.328057E-05 0.266E-02 1.12 1.0 T 4 -159.1129046 -0.631265E-06 0.927E-03 1.12 1.1 T 5 -159.1129057 -0.115055E-05 0.280E-03 1.12 3.6 T 6 -159.1129058 -0.794987E-07 0.134E-03 1.12 7.5 T 7 -159.1129058 -0.100223E-07 0.674E-04 1.12 15.0 T 8 -159.1129058 -0.281568E-08 0.453E-04 1.12 22.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -157.0576788 Eh change -0.1219101E-03 Eh gradient norm : 0.0032110 Eh/α predicted -0.8542119E-04 ( -29.93%) displ. norm : 0.3883945 α lambda -0.1655510E-03 maximum displ.: 0.1878798 α in ANC's #7, #8, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -159.1136381 -0.159114E+03 0.473E-02 1.13 0.0 T 2 -159.1136361 0.201777E-05 0.410E-02 1.12 1.0 T 3 -159.1136403 -0.423946E-05 0.298E-02 1.12 1.0 T 4 -159.1136425 -0.216070E-05 0.853E-03 1.12 1.2 T 5 -159.1136436 -0.107631E-05 0.285E-03 1.12 3.5 T 6 -159.1136437 -0.770205E-07 0.134E-03 1.12 7.6 T 7 -159.1136437 -0.231599E-07 0.867E-04 1.12 11.7 T 8 -159.1136437 -0.360990E-08 0.437E-04 1.12 23.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.049 sec * total energy : -157.0578114 Eh change -0.1326065E-03 Eh gradient norm : 0.0034912 Eh/α predicted -0.9526347E-04 ( -28.16%) displ. norm : 0.4264739 α lambda -0.1699805E-03 maximum displ.: 0.2036006 α in ANC's #7, #8, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -159.1129141 -0.159113E+03 0.512E-02 1.12 0.0 T 2 -159.1129135 0.682540E-06 0.446E-02 1.12 1.0 T 3 -159.1129167 -0.327537E-05 0.343E-02 1.12 1.0 T 4 -159.1129179 -0.115577E-05 0.939E-03 1.12 1.1 T 5 -159.1129198 -0.187281E-05 0.378E-03 1.12 2.7 T 6 -159.1129199 -0.131332E-06 0.152E-03 1.12 6.6 T 7 -159.1129199 -0.199395E-07 0.934E-04 1.12 10.8 T 8 -159.1129199 -0.541729E-08 0.493E-04 1.12 20.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -157.0579453 Eh change -0.1338872E-03 Eh gradient norm : 0.0040378 Eh/α predicted -0.1004518E-03 ( -24.97%) displ. norm : 0.4299708 α lambda -0.1586857E-03 maximum displ.: 0.2010099 α in ANC's #8, #7, #4, ... * RMSD in coord.: 0.5459159 α energy gain -0.2943164E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9946973138974968E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010120 0.010234 0.010378 0.010397 0.010433 0.010582 0.010653 0.010781 0.010917 0.010961 0.011327 Highest eigenvalues 2.269066 2.271792 2.301374 2.303028 2.306953 2.309905 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -159.1120916 -0.159112E+03 0.512E-02 1.12 0.0 T 2 -159.1120853 0.629742E-05 0.495E-02 1.11 1.0 T 3 -159.1120952 -0.995145E-05 0.341E-02 1.11 1.0 T 4 -159.1120962 -0.946636E-06 0.145E-02 1.12 1.0 T 5 -159.1120998 -0.358575E-05 0.508E-03 1.11 2.0 T 6 -159.1121001 -0.299810E-06 0.125E-03 1.11 8.1 T 7 -159.1121001 -0.139506E-07 0.758E-04 1.11 13.3 T 8 -159.1121001 -0.687734E-08 0.501E-04 1.11 20.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.049 sec * total energy : -157.0580709 Eh change -0.1256406E-03 Eh gradient norm : 0.0037792 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0578740 α lambda -0.3910637E-04 maximum displ.: 0.0314012 α in ANC's #3, #18, #13, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -159.1123799 -0.159112E+03 0.176E-02 1.11 0.0 T 2 -159.1123743 0.562929E-05 0.203E-02 1.11 1.0 T 3 -159.1123840 -0.972470E-05 0.993E-03 1.11 1.0 T 4 -159.1123845 -0.458443E-06 0.625E-03 1.11 1.6 T 5 -159.1123850 -0.564070E-06 0.335E-03 1.11 3.0 T 6 -159.1123852 -0.139122E-06 0.801E-04 1.11 12.6 T 7 -159.1123852 0.273872E-09 0.511E-04 1.11 19.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.050 sec * total energy : -157.0581203 Eh change -0.4932763E-04 Eh gradient norm : 0.0019498 Eh/α predicted -0.3022541E-04 ( -38.73%) displ. norm : 0.2306898 α lambda -0.1085748E-03 maximum displ.: 0.1352890 α in ANC's #3, #7, #18, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -159.1125108 -0.159113E+03 0.548E-02 1.11 0.0 T 2 -159.1124667 0.441148E-04 0.640E-02 1.11 1.0 T 3 -159.1125462 -0.795461E-04 0.287E-02 1.11 1.0 T 4 -159.1125512 -0.493171E-05 0.208E-02 1.11 1.0 T 5 -159.1125536 -0.240862E-05 0.870E-03 1.11 1.2 T 6 -159.1125550 -0.141584E-05 0.263E-03 1.11 3.8 T 7 -159.1125551 -0.588970E-07 0.170E-03 1.11 6.0 T 8 -159.1125551 -0.143737E-07 0.842E-04 1.11 12.0 T 9 -159.1125551 -0.173268E-07 0.252E-04 1.11 40.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.049 sec * total energy : -157.0581910 Eh change -0.7073844E-04 Eh gradient norm : 0.0039710 Eh/α predicted -0.5557204E-04 ( -21.44%) displ. norm : 0.0773618 α lambda -0.5414721E-04 maximum displ.: 0.0485489 α in ANC's #3, #7, #23, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -159.1124485 -0.159112E+03 0.280E-02 1.11 0.0 T 2 -159.1124509 -0.235736E-05 0.259E-02 1.11 1.0 T 3 -159.1124549 -0.402964E-05 0.141E-02 1.11 1.0 T 4 -159.1124559 -0.966016E-06 0.105E-02 1.11 1.0 T 5 -159.1124566 -0.724099E-06 0.285E-03 1.11 3.5 T 6 -159.1124566 -0.304472E-07 0.149E-03 1.11 6.8 T 7 -159.1124566 -0.165872E-07 0.541E-04 1.11 18.7 T 8 -159.1124567 -0.869798E-08 0.164E-04 1.11 61.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -157.0582160 Eh change -0.2504562E-04 Eh gradient norm : 0.0038914 Eh/α predicted -0.2723580E-04 ( 8.74%) displ. norm : 0.0690254 α lambda -0.5257849E-04 maximum displ.: 0.0441932 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -159.1124620 -0.159112E+03 0.121E-02 1.11 0.0 T 2 -159.1124556 0.637372E-05 0.158E-02 1.11 1.0 T 3 -159.1124654 -0.972841E-05 0.709E-03 1.11 1.4 T 4 -159.1124651 0.228744E-06 0.466E-03 1.11 2.2 T 5 -159.1124656 -0.463541E-06 0.266E-03 1.11 3.8 T 6 -159.1124657 -0.147041E-06 0.545E-04 1.11 18.5 T 7 -159.1124657 -0.232723E-08 0.321E-04 1.11 31.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.049 sec * total energy : -157.0582596 Eh change -0.4354486E-04 Eh gradient norm : 0.0016746 Eh/α predicted -0.2641535E-04 ( -39.34%) displ. norm : 0.2583138 α lambda -0.8197136E-04 maximum displ.: 0.1640549 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -159.1121022 -0.159112E+03 0.370E-02 1.11 0.0 T 2 -159.1120930 0.922195E-05 0.328E-02 1.11 1.0 T 3 -159.1121059 -0.128612E-04 0.220E-02 1.11 1.0 T 4 -159.1121102 -0.433751E-05 0.164E-02 1.11 1.0 T 5 -159.1121129 -0.265346E-05 0.653E-03 1.11 1.5 T 6 -159.1121132 -0.373537E-06 0.113E-03 1.11 8.9 T 7 -159.1121132 -0.397114E-08 0.723E-04 1.11 14.0 T 8 -159.1121132 -0.405208E-08 0.560E-04 1.11 18.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -157.0583364 Eh change -0.7682789E-04 Eh gradient norm : 0.0037134 Eh/α predicted -0.4220200E-04 ( -45.07%) displ. norm : 0.1461089 α lambda -0.4552847E-04 maximum displ.: 0.0942385 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -159.1120672 -0.159112E+03 0.182E-02 1.11 0.0 T 2 -159.1120658 0.137232E-05 0.203E-02 1.11 1.0 T 3 -159.1120681 -0.230139E-05 0.106E-02 1.11 1.0 T 4 -159.1120680 0.610749E-07 0.700E-03 1.11 1.4 T 5 -159.1120684 -0.368019E-06 0.192E-03 1.11 5.3 T 6 -159.1120684 -0.500207E-07 0.520E-04 1.11 19.4 T 7 -159.1120684 -0.434051E-08 0.291E-04 1.11 34.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.049 sec * total energy : -157.0583794 Eh change -0.4297537E-04 Eh gradient norm : 0.0035258 Eh/α predicted -0.2325216E-04 ( -45.89%) displ. norm : 0.2894829 α lambda -0.1008604E-03 maximum displ.: 0.1808067 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -159.1121641 -0.159112E+03 0.376E-02 1.11 0.0 T 2 -159.1121513 0.128077E-04 0.454E-02 1.11 1.0 T 3 -159.1121710 -0.197210E-04 0.212E-02 1.10 1.0 T 4 -159.1121681 0.290519E-05 0.166E-02 1.11 1.0 T 5 -159.1121722 -0.404292E-05 0.469E-03 1.11 2.2 T 6 -159.1121726 -0.388116E-06 0.103E-03 1.11 9.8 T 7 -159.1121726 -0.278554E-07 0.630E-04 1.11 16.0 T 8 -159.1121726 -0.533265E-08 0.346E-04 1.11 29.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -157.0584704 Eh change -0.9103179E-04 Eh gradient norm : 0.0017552 Eh/α predicted -0.5465701E-04 ( -39.96%) displ. norm : 0.6944955 α lambda -0.1415943E-03 maximum displ.: 0.4306713 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -159.1109654 -0.159111E+03 0.905E-02 1.11 0.0 T 2 -159.1109115 0.539342E-04 0.986E-02 1.10 1.0 T 3 -159.1109918 -0.803366E-04 0.563E-02 1.10 1.0 T 4 -159.1109830 0.876849E-05 0.379E-02 1.10 1.0 T 5 -159.1110039 -0.209054E-04 0.100E-02 1.10 1.0 T 6 -159.1110059 -0.194077E-05 0.240E-03 1.10 4.2 T 7 -159.1110060 -0.119792E-06 0.157E-03 1.10 6.4 T 8 -159.1110060 -0.203213E-07 0.822E-04 1.10 12.3 T 9 -159.1110060 -0.104092E-07 0.431E-04 1.10 23.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.049 sec * total energy : -157.0586429 Eh change -0.1725141E-03 Eh gradient norm : 0.0029773 Eh/α predicted -0.8597865E-04 ( -50.16%) displ. norm : 0.4532747 α lambda -0.1173371E-03 maximum displ.: 0.2818455 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -159.1107927 -0.159111E+03 0.588E-02 1.10 0.0 T 2 -159.1107872 0.551402E-05 0.537E-02 1.10 1.0 T 3 -159.1107953 -0.813788E-05 0.404E-02 1.10 1.0 T 4 -159.1107983 -0.301572E-05 0.168E-02 1.10 1.0 T 5 -159.1108018 -0.342964E-05 0.486E-03 1.10 2.1 T 6 -159.1108021 -0.353230E-06 0.147E-03 1.10 6.9 T 7 -159.1108021 -0.201323E-07 0.896E-04 1.10 11.3 T 8 -159.1108021 -0.827691E-08 0.540E-04 1.10 18.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.049 sec * total energy : -157.0587511 Eh change -0.1081469E-03 Eh gradient norm : 0.0035447 Eh/α predicted -0.7072473E-04 ( -34.60%) displ. norm : 0.5466230 α lambda -0.1523750E-03 maximum displ.: 0.3397220 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -159.1110704 -0.159111E+03 0.716E-02 1.10 0.0 T 2 -159.1110689 0.151451E-05 0.601E-02 1.09 1.0 T 3 -159.1110737 -0.473727E-05 0.515E-02 1.09 1.0 T 4 -159.1110779 -0.420729E-05 0.128E-02 1.09 1.0 T 5 -159.1110823 -0.444337E-05 0.620E-03 1.09 1.6 T 6 -159.1110826 -0.245529E-06 0.200E-03 1.09 5.0 T 7 -159.1110826 -0.128908E-07 0.105E-03 1.09 9.6 T 8 -159.1110826 -0.152055E-07 0.697E-04 1.09 14.5 T 9 -159.1110826 -0.236210E-08 0.279E-04 1.09 36.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.049 sec * total energy : -157.0588885 Eh change -0.1374560E-03 Eh gradient norm : 0.0031953 Eh/α predicted -0.9895816E-04 ( -28.01%) displ. norm : 0.6066316 α lambda -0.1687209E-03 maximum displ.: 0.3787753 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -159.1112837 -0.159111E+03 0.797E-02 1.10 0.0 T 2 -159.1112827 0.925946E-06 0.648E-02 1.09 1.0 T 3 -159.1112878 -0.502623E-05 0.593E-02 1.09 1.0 T 4 -159.1112927 -0.492270E-05 0.152E-02 1.09 1.0 T 5 -159.1112996 -0.695348E-05 0.356E-03 1.09 2.8 T 6 -159.1112997 -0.806174E-07 0.278E-03 1.09 3.6 T 7 -159.1112998 -0.294155E-07 0.111E-03 1.09 9.1 T 8 -159.1112998 -0.197907E-07 0.738E-04 1.09 13.7 T 9 -159.1112998 -0.194595E-08 0.311E-04 1.09 32.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.049 sec * total energy : -157.0590350 Eh change -0.1464804E-03 Eh gradient norm : 0.0023325 Eh/α predicted -0.1154061E-03 ( -21.21%) displ. norm : 0.5925949 α lambda -0.1531840E-03 maximum displ.: 0.3723660 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -159.1117588 -0.159112E+03 0.774E-02 1.09 0.0 T 2 -159.1117561 0.269533E-05 0.633E-02 1.09 1.0 T 3 -159.1117634 -0.728328E-05 0.597E-02 1.09 1.0 T 4 -159.1117669 -0.355062E-05 0.212E-02 1.09 1.0 T 5 -159.1117773 -0.103933E-04 0.576E-03 1.09 1.8 T 6 -159.1117775 -0.238187E-06 0.286E-03 1.09 3.5 T 7 -159.1117776 -0.450994E-07 0.138E-03 1.09 7.3 T 8 -159.1117776 -0.244827E-07 0.834E-04 1.09 12.1 T 9 -159.1117776 -0.465758E-08 0.309E-04 1.09 32.7 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.049 sec * total energy : -157.0591622 Eh change -0.1271766E-03 Eh gradient norm : 0.0017019 Eh/α predicted -0.1034906E-03 ( -18.62%) displ. norm : 0.7972345 α lambda -0.1202432E-03 maximum displ.: 0.5026295 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -159.1119750 -0.159112E+03 0.103E-01 1.09 0.0 T 2 -159.1119664 0.866968E-05 0.868E-02 1.08 1.0 T 3 -159.1119897 -0.232922E-04 0.798E-02 1.09 1.0 T 4 -159.1119891 0.551194E-06 0.326E-02 1.09 1.0 T 5 -159.1120147 -0.256366E-04 0.961E-03 1.08 1.1 T 6 -159.1120155 -0.733208E-06 0.377E-03 1.08 2.7 T 7 -159.1120156 -0.783258E-07 0.191E-03 1.08 5.3 T 8 -159.1120156 -0.425410E-07 0.115E-03 1.08 8.8 T 9 -159.1120156 -0.108748E-07 0.448E-04 1.08 22.5 T 10 -159.1120156 -0.211369E-08 0.291E-04 1.08 34.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.049 sec * total energy : -157.0592927 Eh change -0.1304811E-03 Eh gradient norm : 0.0021868 Eh/α predicted -0.7710829E-04 ( -40.90%) displ. norm : 0.2892600 α lambda -0.5709263E-04 maximum displ.: 0.1821990 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -159.1133714 -0.159113E+03 0.361E-02 1.09 0.0 T 2 -159.1133703 0.106518E-05 0.311E-02 1.08 1.0 T 3 -159.1133747 -0.444728E-05 0.281E-02 1.08 1.0 T 4 -159.1133735 0.123315E-05 0.122E-02 1.08 1.0 T 5 -159.1133776 -0.411204E-05 0.302E-03 1.08 3.3 T 6 -159.1133777 -0.699486E-07 0.166E-03 1.08 6.1 T 7 -159.1133777 -0.181106E-07 0.656E-04 1.08 15.4 T 8 -159.1133777 -0.466591E-08 0.432E-04 1.08 23.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -157.0593412 Eh change -0.4855452E-04 Eh gradient norm : 0.0018229 Eh/α predicted -0.3093802E-04 ( -36.28%) displ. norm : 0.5825446 α lambda -0.7267916E-04 maximum displ.: 0.3644031 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -159.1125007 -0.159113E+03 0.735E-02 1.08 0.0 T 2 -159.1124981 0.260373E-05 0.612E-02 1.08 1.0 T 3 -159.1125126 -0.144706E-04 0.574E-02 1.08 1.0 T 4 -159.1125106 0.204515E-05 0.230E-02 1.08 1.0 T 5 -159.1125256 -0.150855E-04 0.567E-03 1.08 1.8 T 6 -159.1125259 -0.210462E-06 0.366E-03 1.08 2.8 T 7 -159.1125259 -0.742961E-07 0.134E-03 1.08 7.5 T 8 -159.1125259 -0.174688E-07 0.924E-04 1.08 10.9 T 9 -159.1125260 -0.936654E-08 0.329E-04 1.08 30.7 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.049 sec * total energy : -157.0594175 Eh change -0.7629908E-04 Eh gradient norm : 0.0014561 Eh/α predicted -0.4182332E-04 ( -45.19%) displ. norm : 0.2972988 α lambda -0.3630876E-04 maximum displ.: 0.1753530 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -159.1151151 -0.159115E+03 0.369E-02 1.08 0.0 T 2 -159.1151164 -0.131495E-05 0.291E-02 1.08 1.0 T 3 -159.1151194 -0.297393E-05 0.317E-02 1.08 1.0 T 4 -159.1151206 -0.115429E-05 0.114E-02 1.08 1.0 T 5 -159.1151250 -0.445122E-05 0.479E-03 1.08 2.1 T 6 -159.1151252 -0.148812E-06 0.199E-03 1.08 5.1 T 7 -159.1151252 -0.190774E-07 0.699E-04 1.08 14.5 T 8 -159.1151252 -0.572965E-08 0.559E-04 1.08 18.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -157.0594533 Eh change -0.3575625E-04 Eh gradient norm : 0.0020164 Eh/α predicted -0.1886835E-04 ( -47.23%) displ. norm : 0.2023973 α lambda -0.3506065E-04 maximum displ.: 0.1250796 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -159.1133889 -0.159113E+03 0.267E-02 1.08 0.0 T 2 -159.1133869 0.198769E-05 0.224E-02 1.08 1.0 T 3 -159.1133874 -0.500569E-06 0.229E-02 1.08 1.0 T 4 -159.1133892 -0.186342E-05 0.786E-03 1.08 1.3 T 5 -159.1133918 -0.252382E-05 0.419E-03 1.08 2.4 T 6 -159.1133918 -0.805828E-07 0.766E-04 1.08 13.2 T 7 -159.1133918 -0.451007E-08 0.397E-04 1.08 25.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.049 sec * total energy : -157.0594813 Eh change -0.2802535E-04 Eh gradient norm : 0.0012463 Eh/α predicted -0.1824991E-04 ( -34.88%) displ. norm : 0.2692071 α lambda -0.3971062E-04 maximum displ.: 0.1411980 α in ANC's #4, #3, #15, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -159.1126554 -0.159113E+03 0.371E-02 1.08 0.0 T 2 -159.1126469 0.847166E-05 0.332E-02 1.08 1.0 T 3 -159.1126534 -0.642162E-05 0.312E-02 1.08 1.0 T 4 -159.1126551 -0.178097E-05 0.110E-02 1.08 1.0 T 5 -159.1126633 -0.819172E-05 0.590E-03 1.08 1.7 T 6 -159.1126636 -0.286301E-06 0.111E-03 1.08 9.1 T 7 -159.1126636 -0.167639E-07 0.649E-04 1.08 15.6 T 8 -159.1126636 -0.133456E-07 0.474E-04 1.08 21.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -157.0595244 Eh change -0.4309151E-04 Eh gradient norm : 0.0014801 Eh/α predicted -0.2049581E-04 ( -52.44%) displ. norm : 0.2200220 α lambda -0.3202209E-04 maximum displ.: 0.1267176 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -159.1126603 -0.159113E+03 0.307E-02 1.09 0.0 T 2 -159.1126546 0.577349E-05 0.263E-02 1.09 1.0 T 3 -159.1126575 -0.294636E-05 0.264E-02 1.09 1.0 T 4 -159.1126607 -0.316016E-05 0.101E-02 1.09 1.0 T 5 -159.1126663 -0.567005E-05 0.469E-03 1.09 2.2 T 6 -159.1126665 -0.200352E-06 0.907E-04 1.09 11.1 T 7 -159.1126665 -0.835524E-08 0.585E-04 1.09 17.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.049 sec * total energy : -157.0595592 Eh change -0.3476673E-04 Eh gradient norm : 0.0016491 Eh/α predicted -0.1635997E-04 ( -52.94%) displ. norm : 0.2159288 α lambda -0.3072483E-04 maximum displ.: 0.1246329 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -159.1135560 -0.159114E+03 0.305E-02 1.09 0.0 T 2 -159.1135521 0.392479E-05 0.261E-02 1.09 1.0 T 3 -159.1135547 -0.259684E-05 0.253E-02 1.09 1.0 T 4 -159.1135567 -0.206091E-05 0.107E-02 1.09 1.0 T 5 -159.1135609 -0.414411E-05 0.473E-03 1.09 2.1 T 6 -159.1135611 -0.247764E-06 0.872E-04 1.09 11.6 T 7 -159.1135611 -0.403958E-08 0.565E-04 1.09 17.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.049 sec * total energy : -157.0595888 Eh change -0.2965882E-04 Eh gradient norm : 0.0018262 Eh/α predicted -0.1568249E-04 ( -47.12%) displ. norm : 0.1980251 α lambda -0.2614271E-04 maximum displ.: 0.1147435 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -159.1137161 -0.159114E+03 0.291E-02 1.09 0.0 T 2 -159.1137153 0.820098E-06 0.243E-02 1.09 1.0 T 3 -159.1137162 -0.857575E-06 0.245E-02 1.09 1.0 T 4 -159.1137165 -0.331779E-06 0.855E-03 1.09 1.2 T 5 -159.1137188 -0.229393E-05 0.350E-03 1.09 2.9 T 6 -159.1137189 -0.690292E-07 0.874E-04 1.09 11.6 T 7 -159.1137189 -0.114295E-08 0.572E-04 1.09 17.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.049 sec * total energy : -157.0596149 Eh change -0.2601958E-04 Eh gradient norm : 0.0014003 Eh/α predicted -0.1330376E-04 ( -48.87%) displ. norm : 0.1740756 α lambda -0.1894053E-04 maximum displ.: 0.0999206 α in ANC's #4, #3, #1, ... * RMSD in coord.: 0.6337031 α energy gain -0.1669559E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0001251241479216E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010121 0.010211 0.010357 0.010397 0.010432 0.010572 0.010636 0.010800 0.010898 0.010988 0.011327 Highest eigenvalues 2.267689 2.271317 2.284344 2.300902 2.304471 2.311747 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -159.1126652 -0.159113E+03 0.291E-02 1.09 0.0 T 2 -159.1126642 0.102840E-05 0.237E-02 1.09 1.0 T 3 -159.1126640 0.169731E-06 0.272E-02 1.09 1.0 T 4 -159.1126648 -0.789569E-06 0.107E-02 1.09 1.0 T 5 -159.1126680 -0.321991E-05 0.396E-03 1.09 2.5 T 6 -159.1126682 -0.138944E-06 0.789E-04 1.09 12.8 T 7 -159.1126682 -0.299565E-08 0.656E-04 1.09 15.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.049 sec * total energy : -157.0596345 Eh change -0.1960009E-04 Eh gradient norm : 0.0013084 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0301834 α lambda -0.1736586E-05 maximum displ.: 0.0139637 α in ANC's #13, #1, #17, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -159.1138202 -0.159114E+03 0.638E-03 1.09 0.0 T 2 -159.1138197 0.490408E-06 0.526E-03 1.09 1.9 T 3 -159.1138198 -0.995597E-07 0.590E-03 1.09 1.7 T 4 -159.1138203 -0.464695E-06 0.281E-03 1.09 3.6 T 5 -159.1138207 -0.387437E-06 0.813E-04 1.09 12.4 T 6 -159.1138207 -0.148444E-07 0.324E-04 1.09 31.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.049 sec * total energy : -157.0596439 Eh change -0.9437744E-05 Eh gradient norm : 0.0005064 Eh/α predicted -0.4476062E-05 ( -52.57%) displ. norm : 0.0662097 α lambda -0.1034738E-04 maximum displ.: 0.0304568 α in ANC's #13, #1, #8, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -159.1144006 -0.159114E+03 0.109E-02 1.09 0.0 T 2 -159.1143972 0.338557E-05 0.118E-02 1.09 1.0 T 3 -159.1144015 -0.429460E-05 0.816E-03 1.09 1.2 T 4 -159.1143999 0.156956E-05 0.563E-03 1.09 1.8 T 5 -159.1144022 -0.223070E-05 0.164E-03 1.09 6.2 T 6 -159.1144022 -0.446065E-07 0.351E-04 1.09 28.8 T 7 -159.1144022 -0.987171E-09 0.213E-04 1.09 47.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.049 sec * total energy : -157.0596544 Eh change -0.1047942E-04 Eh gradient norm : 0.0010270 Eh/α predicted -0.5186018E-05 ( -50.51%) displ. norm : 0.0865295 α lambda -0.8889733E-05 maximum displ.: 0.0400938 α in ANC's #13, #1, #8, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -159.1139945 -0.159114E+03 0.160E-02 1.09 0.0 T 2 -159.1139918 0.269178E-05 0.169E-02 1.09 1.0 T 3 -159.1139957 -0.384940E-05 0.967E-03 1.09 1.0 T 4 -159.1139961 -0.440246E-06 0.824E-03 1.09 1.2 T 5 -159.1139965 -0.374107E-06 0.126E-03 1.09 8.0 T 6 -159.1139966 -0.472242E-07 0.830E-04 1.09 12.2 T 7 -159.1139966 -0.318451E-07 0.528E-04 1.09 19.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.049 sec * total energy : -157.0596601 Eh change -0.5745310E-05 Eh gradient norm : 0.0012634 Eh/α predicted -0.4460310E-05 ( -22.37%) displ. norm : 0.0792667 α lambda -0.9181700E-05 maximum displ.: 0.0341005 α in ANC's #13, #1, #8, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -159.1134211 -0.159113E+03 0.177E-02 1.08 0.0 T 2 -159.1134166 0.450649E-05 0.186E-02 1.08 1.0 T 3 -159.1134233 -0.673798E-05 0.116E-02 1.09 1.0 T 4 -159.1134246 -0.127727E-05 0.761E-03 1.08 1.3 T 5 -159.1134250 -0.424739E-06 0.228E-03 1.08 4.4 T 6 -159.1134251 -0.637001E-07 0.106E-03 1.08 9.5 T 7 -159.1134251 -0.495788E-08 0.731E-04 1.08 13.8 T 8 -159.1134251 -0.118056E-07 0.189E-04 1.08 53.5 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.049 sec * total energy : -157.0596622 Eh change -0.2126228E-05 Eh gradient norm : 0.0010442 Eh/α predicted -0.4604195E-05 ( 116.54%) displ. norm : 0.0209529 α lambda -0.7016743E-05 maximum displ.: 0.0082886 α in ANC's #31, #25, #14, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -159.1136847 -0.159114E+03 0.104E-02 1.09 0.0 T 2 -159.1136841 0.548637E-06 0.116E-02 1.09 1.0 T 3 -159.1136855 -0.142042E-05 0.508E-03 1.09 2.0 T 4 -159.1136857 -0.149933E-06 0.464E-03 1.09 2.2 T 5 -159.1136858 -0.103239E-06 0.107E-03 1.09 9.4 T 6 -159.1136858 -0.505170E-08 0.675E-04 1.09 15.0 T 7 -159.1136858 -0.492054E-08 0.440E-04 1.09 22.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.049 sec * total energy : -157.0596685 Eh change -0.6269625E-05 Eh gradient norm : 0.0004474 Eh/α predicted -0.3513429E-05 ( -43.96%) displ. norm : 0.0274498 α lambda -0.3111245E-05 maximum displ.: 0.0120437 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -159.1136683 -0.159114E+03 0.641E-03 1.09 0.0 T 2 -159.1136679 0.458685E-06 0.773E-03 1.09 1.3 T 3 -159.1136686 -0.720071E-06 0.336E-03 1.09 3.0 T 4 -159.1136686 -0.188846E-07 0.310E-03 1.09 3.3 T 5 -159.1136686 -0.461222E-07 0.712E-04 1.09 14.2 T 6 -159.1136687 -0.282566E-08 0.349E-04 1.09 28.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.049 sec * total energy : -157.0596717 Eh change -0.3220381E-05 Eh gradient norm : 0.0003029 Eh/α predicted -0.1556942E-05 ( -51.65%) displ. norm : 0.0581673 α lambda -0.3172052E-05 maximum displ.: 0.0283511 α in ANC's #1, #4, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 49 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0311581 Eh -19.5520 kcal/mol total RMSD : 1.0058952 a0 0.5323 Å total power (kW/mol): -1.6695003 (step) -9.2468 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.847 sec optimizer setup ... 0 min, 0.001 sec ( 0.013%) model hessian ... 0 min, 0.408 sec ( 4.617%) ANC generation ... 0 min, 0.029 sec ( 0.327%) coordinate transformation ... 0 min, 0.004 sec ( 0.040%) single point calculation ... 0 min, 8.279 sec ( 93.576%) optimization log ... 0 min, 0.024 sec ( 0.275%) hessian update ... 0 min, 0.005 sec ( 0.052%) rational function ... 0 min, 0.020 sec ( 0.222%) ================ final structure: ================ 98 xtb: 6.5.1 (b24c23e) N -3.52318950357548 3.33236812896276 4.51587724817977 Mo -4.18881242954788 1.68882345088396 5.24448559334415 N -5.36572351742424 1.46033505963921 6.74008666600636 C -5.07511901378220 2.03925741091693 8.03509950371208 C -3.89425782268811 2.99541182188164 7.85883373001876 N -2.97015349114722 2.42793870243669 6.85948772600436 C -2.03498753959932 3.46523805180758 6.38510675062346 C -2.73572229825908 4.27274504445088 5.29965479686038 C -2.19917176427035 1.30749495339311 7.43125471206074 C -1.72077180499773 0.43305183053111 6.27328804799390 N -2.81367940665902 0.35360181970563 5.31864028543668 H -1.99081809980678 4.77617166500443 4.66990343552773 H -3.37622816311262 5.05267158971821 5.73851292239876 H -1.16583122172544 2.96975308000955 5.94279527898870 H -1.69739454559014 4.10149895995124 7.21117479483120 H -1.46225725140154 -0.56300077891761 6.65347214874571 H -0.81870946428086 0.84725550252879 5.79754613115417 H -2.85727845102697 0.71299358846488 8.07158546072504 H -1.36125977794240 1.67407261649955 8.03492598727055 H -5.94479666084309 2.58659876267525 8.42624379827809 H -4.84045665673843 1.24463292624631 8.76009171977953 H -4.26474066955145 3.95324080272667 7.47500004163193 H -3.38332805448505 3.17149417548830 8.81336079673327 C -3.96864804393965 3.90605983972238 3.26276213274789 C -5.13745904892303 4.89373629934377 3.44089788600692 C -6.36700551108714 4.18650928225648 3.98884771004083 O -6.91125138346128 3.38619673918003 2.93561820670900 C -7.94762112368878 2.62328001663975 3.22750243370971 N -8.38400226517064 2.55387011277931 4.46743325970968 C -9.51973151374954 1.87954902565689 4.68890733294488 N -10.29432422927899 1.32960057435152 3.80655705313304 C -9.86415958444787 1.34988613405154 2.52138318634184 C -10.63900812908864 0.77774388914738 1.49235115326086 C -10.15186650063512 0.81820640947692 0.21206869957654 C -8.89406414514568 1.39792511200346 -0.02196767788250 N -8.15424803280478 1.94288066722502 0.91132538107395 C -8.63300724510701 1.94740367789657 2.16506398166870 C -2.73524551251108 -0.77105971538202 4.41086306217868 C -2.27966668649311 -0.34400846556288 3.00438345215461 C -2.63805652778336 -1.43182244630199 1.99275271032867 O -2.36271251767418 -1.05372867921423 0.64474413426155 C -3.23024011358661 -0.32329252643442 -0.02345005970434 N -4.32660461261899 0.15344511192500 0.53541298371126 C -5.16453803677536 0.86975567050736 -0.24049793441670 N -5.03720950975054 1.13078028563279 -1.50201889033281 C -3.92302333392546 0.66075665699731 -2.12003639064494 C -3.69499926078832 0.89676161729885 -3.49114013381423 C -2.54684863004396 0.40221486073241 -4.05327358327168 C -1.64234075232454 -0.31430378525931 -3.24733651255651 N -1.82746279731908 -0.54996262848931 -1.97510402894656 C -2.94813313043204 -0.07785416634487 -1.40954193120484 C -6.36294488520900 0.41556154419910 6.78710032393045 C -5.70243016284991 -0.95818143886043 7.05172132902470 C -6.41696361909528 -2.10563143838260 6.34739172382493 O -6.19534853933626 -2.06198433664090 4.92454762592895 C -7.22741983454775 -1.89774604121257 4.12055250230040 N -8.40609675832768 -1.56499255484440 4.60411075208924 C -9.43382438276175 -1.46703891390652 3.75590978851339 N -9.42056349005484 -1.67817305899532 2.47531524492581 C -8.23415728938877 -2.04450275871267 1.93377426429994 C -8.14656574640373 -2.36408173571287 0.56364451562764 C -6.94703175297502 -2.80719179770604 0.07146669795706 C -5.85183401623035 -2.90814890539305 0.94458259611599 N -5.89315913515161 -2.59144222100932 2.21487177374331 C -7.06342042416701 -2.16786435000413 2.71906376522624 H -3.13602682387519 4.42885718320336 2.77208111373422 H -4.30388311300867 3.10320081705397 2.59474769103270 H -4.85772833108590 5.70324152404983 4.11433025442439 H -5.38555217519815 5.31916041788159 2.46849995543081 H -7.13215606922897 4.89450001216935 4.32525905656095 H -6.10410909708165 3.52549074772298 4.84475939661072 H -9.83787353657791 1.83122386969380 5.72238042983414 H -11.58534003222637 0.32365023877777 1.73893939125907 H -10.71265268954586 0.40555719461619 -0.61130560103620 H -8.47024393413431 1.41928424847387 -1.01761827715651 H -2.04965759899148 -1.53500869706121 4.79296409803347 H -3.73149046705074 -1.23007646968817 4.32223625403158 H -1.20470412655456 -0.15909852528725 2.98328417118350 H -2.79927688602629 0.58538136764784 2.73537475665111 H -3.69723025146581 -1.69281970353675 2.09229368941738 H -2.02377621684890 -2.32075544343816 2.15220730029525 H -6.04111061040615 1.26432984012797 0.25854498678038 H -4.42472217930416 1.45853766908781 -4.05300798871097 H -2.32735434801195 0.55606509244744 -5.09776931328944 H -0.72768511345739 -0.71195779138018 -3.66561020830014 H -6.88329113263424 0.38434701914918 5.82138566155051 H -7.11124318936726 0.62433179741626 7.56192243888433 H -4.66970870672910 -0.92407672755951 6.68211556997431 H -5.69172110399084 -1.17934924554366 8.11895474993298 H -7.49101411823116 -2.08450511492401 6.54433869751272 H -5.99348562288447 -3.06147973562493 6.67020250140972 H -10.37850909131159 -1.18989088359587 4.20222729542844 H -9.02896105292675 -2.27316711826632 -0.05015251292243 H -6.83484081936918 -3.08477144750658 -0.96471278608286 H -4.89864403002961 -3.27267663467909 0.58348055966362 N -5.15579106200937 1.00959203415110 3.92637378923924 N -5.88705021044193 0.54142809902542 3.08237252084979 H -5.46231443644562 0.21311563773006 2.20177726121255 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9171 N1-C8=1.4556 N1-C24=1.4484 Mo2-N1=1.9171 Mo2-N3=1.9168 Mo2-N6=2.1540 Mo2-N11=1.9182 Mo2-N96=1.7703 N3-Mo2=1.9168 N3-C4=1.4480 N3-C52=1.4451 C4-N3=1.4480 C4-C5=1.5296 C4-H20=1.0995 C4-H21=1.1010 C5-C4=1.5296 C5-N6=1.4747 C5-H22=1.0964 C5-H23=1.0969 N6-Mo2=2.1540 N6-C5=1.4747 N6-C7=1.4750 N6-C9=1.4754 C7-N6=1.4750 C7-C8=1.5236 C7-H14=1.0939 C7-H15=1.0960 C8-N1=1.4556 C8-C7=1.5236 C8-H12=1.0977 C8-H13=1.1005 C9-N6=1.4754 C9-C10=1.5279 C9-H18=1.0939 C9-H19=1.0959 C10-C9=1.5279 C10-N11=1.4533 C10-H16=1.0970 C10-H17=1.1007 N11-Mo2=1.9182 N11-C10=1.4533 N11-C38=1.4474 H12-C8=1.0977 H13-C8=1.1005 H14-C7=1.0939 H15-C7=1.0960 H16-C10=1.0970 H17-C10=1.1007 H18-C9=1.0939 H19-C9=1.0959 H20-C4=1.0995 H21-C4=1.1010 H22-C5=1.0964 H23-C5=1.0969 C24-N1=1.4484 C24-C25=1.5406 C24-H66=1.0988 C24-H67=1.0969 C25-C24=1.5406 C25-C26=1.5206 C25-H68=1.0895 C25-H69=1.0900 C26-C25=1.5206 C26-O27=1.4304 C26-H70=1.0954 C26-H71=1.1129 O27-C26=1.4304 O27-C28=1.3196 C28-O27=1.3196 C28-N29=1.3163 C28-C37=1.4336 N29-C28=1.3163 N29-C30=1.3393 C30-N29=1.3393 C30-N31=1.2965 C30-H72=1.0824 N31-C30=1.2965 N31-C32=1.3554 C32-N31=1.3554 C32-C33=1.4095 C32-C37=1.4141 C33-C32=1.4095 C33-C34=1.3704 C33-H73=1.0782 C34-C33=1.3704 C34-C35=1.4046 C34-H74=1.0783 C35-C34=1.4046 C35-N36=1.3097 C35-H75=1.0823 N36-C35=1.3097 N36-C37=1.3420 C37-C28=1.4336 C37-C32=1.4141 C37-N36=1.3420 C38-N11=1.4474 C38-C39=1.5389 C38-H76=1.0953 C38-H77=1.1005 C39-C38=1.5389 C39-C40=1.5281 C39-H78=1.0910 C39-H79=1.0982 C40-C39=1.5281 C40-O41=1.4268 C40-H80=1.0954 C40-H81=1.0922 O41-C40=1.4268 O41-C42=1.3163 C42-O41=1.3163 C42-N43=1.3197 C42-C51=1.4356 N43-C42=1.3197 N43-C44=1.3481 C44-N43=1.3481 C44-N45=1.2945 C44-H82=1.0831 N45-C44=1.2945 N45-C46=1.3580 C46-N45=1.3580 C46-C47=1.4098 C46-C51=1.4145 C47-C46=1.4098 C47-C48=1.3707 C47-H83=1.0788 C48-C47=1.3707 C48-C49=1.4075 C48-H84=1.0783 C49-C48=1.4075 C49-N50=1.3071 C49-H85=1.0815 N50-C49=1.3071 N50-C51=1.3411 C51-C42=1.4356 C51-C46=1.4145 C51-N50=1.3411 C52-N3=1.4451 C52-C53=1.5471 C52-H86=1.0974 C52-H87=1.0972 C53-C52=1.5471 C53-C54=1.5242 C53-H88=1.0974 C53-H89=1.0900 C54-C53=1.5242 C54-O55=1.4407 C54-H90=1.0922 C54-H91=1.0942 O55-C54=1.4407 O55-C56=1.3185 C56-O55=1.3185 C56-N57=1.3168 C56-C65=1.4367 N57-C56=1.3168 N57-C58=1.3361 C58-N57=1.3361 C58-N59=1.2980 C58-H92=1.0809 N59-C58=1.2980 N59-C60=1.3546 C60-N59=1.3546 C60-C61=1.4096 C60-C65=1.4151 C61-C60=1.4096 C61-C62=1.3702 C61-H93=1.0787 C62-C61=1.3702 C62-C63=1.4043 C62-H94=1.0786 C63-C62=1.4043 C63-N64=1.3098 C63-H95=1.0825 N64-C63=1.3098 N64-C65=1.3428 C65-C56=1.4367 C65-C60=1.4151 C65-N64=1.3428 H66-C24=1.0988 H67-C24=1.0969 H68-C25=1.0895 H69-C25=1.0900 H70-C26=1.0954 H71-C26=1.1129 H72-C30=1.0824 H73-C33=1.0782 H74-C34=1.0783 H75-C35=1.0823 H76-C38=1.0953 H77-C38=1.1005 H78-C39=1.0910 H79-C39=1.0982 H80-C40=1.0954 H81-C40=1.0922 H82-C44=1.0831 H83-C47=1.0788 H84-C48=1.0783 H85-C49=1.0815 H86-C52=1.0974 H87-C52=1.0972 H88-C53=1.0974 H89-C53=1.0900 H90-C54=1.0922 H91-C54=1.0942 H92-C58=1.0809 H93-C61=1.0787 H94-C62=1.0786 H95-C63=1.0825 N96-Mo2=1.7703 N96-N97=1.2109 N97-N96=1.2109 N97-H98=1.0313 H98-N97=1.0313 C H Rav=1.0918 sigma=0.0083 Rmin=1.0782 Rmax=1.1129 42 C C Rav=1.4536 sigma=0.0625 Rmin=1.3702 Rmax=1.5471 24 N H Rav=1.0313 sigma=0.0000 Rmin=1.0313 Rmax=1.0313 1 N C Rav=1.3707 sigma=0.0645 Rmin=1.2945 Rmax=1.4754 27 N N Rav=1.2109 sigma=0.0000 Rmin=1.2109 Rmax=1.2109 1 O C Rav=1.3754 sigma=0.0574 Rmin=1.3163 Rmax=1.4407 6 Mo N Rav=1.9353 sigma=0.1233 Rmin=1.7703 Rmax=2.1540 5 selected bond angles (degree) -------------------- C8-N1-Mo2=122.48 C24-N1-Mo2=124.17 C24-N1-C8=112.11 N3-Mo2-N1=127.73 N6-Mo2-N1= 78.13 N6-Mo2-N3= 78.65 N11-Mo2-N1=111.26 N11-Mo2-N3=109.09 N11-Mo2-N6= 78.71 N96-Mo2-N1=103.63 N96-Mo2-N3=101.53 N96-Mo2-N6=177.40 N96-Mo2-N11= 98.82 C4-N3-Mo2=121.80 C52-N3-Mo2=122.36 C52-N3-C4=113.48 C5-C4-N3=107.57 H20-C4-N3=111.00 H20-C4-C5=109.90 H21-C4-N3=110.07 H21-C4-C5=111.25 H21-C4-H20=107.08 N6-C5-C4=108.74 H22-C5-C4=109.00 H22-C5-N6=108.10 H23-C5-C4=111.08 H23-C5-N6=111.08 H23-C5-H22=108.77 C5-N6-Mo2=106.59 C7-N6-Mo2=111.03 C7-N6-C5=110.16 C9-N6-Mo2=109.00 C9-N6-C5=110.92 C9-N6-C7=109.11 C8-C7-N6=108.08 H14-C7-N6=108.38 H14-C7-C8=108.51 H15-C7-N6=111.17 H15-C7-C8=111.77 H15-C7-H14=108.84 C7-C8-N1=106.86 H12-C8-N1=110.76 H12-C8-C7=109.86 H13-C8-N1=110.96 H13-C8-C7=111.05 H13-C8-H12=107.38 C10-C9-N6=107.73 H18-C9-N6=108.98 H18-C9-C10=108.72 H19-C9-N6=111.04 H19-C9-C10=111.69 H19-C9-H18=108.62 N11-C10-C9=107.08 H16-C10-C9=109.32 H16-C10-N11=110.81 H17-C10-C9=111.64 H17-C10-N11=110.67 H17-C10-H16=107.36 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 59.40 N3-Mo2-N1-C24=253.14 N6-Mo2-N1-C8=354.03 N6-Mo2-N1-C24=187.77 N11-Mo2-N1-C8=281.27 N11-Mo2-N1-C24=115.01 N96-Mo2-N1-C8=175.99 N96-Mo2-N1-C24= 9.73 C4-N3-Mo2-N1=305.99 C4-N3-Mo2-N6= 11.12 C4-N3-Mo2-N11= 84.82 C4-N3-Mo2-N96=188.48 C52-N3-Mo2-N1=144.56 C52-N3-Mo2-N6=209.69 C52-N3-Mo2-N11=283.39 C52-N3-Mo2-N96= 27.05 C5-C4-N3-Mo2= 10.20 C5-C4-N3-C52=173.15 H20-C4-N3-Mo2=130.47 H20-C4-N3-C52=293.42 H21-C4-N3-Mo2=248.84 H21-C4-N3-C52= 51.79 N6-C5-C4-N3=324.08 N6-C5-C4-H20=203.12 N6-C5-C4-H21= 84.70 H22-C5-C4-N3= 81.71 H22-C5-C4-H20=320.75 H22-C5-C4-H21=202.33 H23-C5-C4-N3=201.55 H23-C5-C4-H20= 80.59 H23-C5-C4-H21=322.17 C5-N6-Mo2-N1=102.56 C5-N6-Mo2-N3=329.72 C5-N6-Mo2-N11=217.38 C5-N6-Mo2-N96=235.44 C7-N6-Mo2-N1=342.57 C7-N6-Mo2-N3=209.73 C7-N6-Mo2-N11= 97.39 C7-N6-Mo2-N96=115.45 C9-N6-Mo2-N1=222.34 C9-N6-Mo2-N3= 89.51 C9-N6-Mo2-N11=337.16 C9-N6-Mo2-N96=355.23 Mo2-N6-C5-C4= 43.65 Mo2-N6-C5-H22=285.45 Mo2-N6-C5-H23=166.19 C7-N6-C5-C4=164.20 C7-N6-C5-H22= 46.00 C7-N6-C5-H23=286.74 C9-N6-C5-C4=285.12 C9-N6-C5-H22=166.91 C9-N6-C5-H23= 47.65 C8-C7-N6-Mo2= 35.34 C8-C7-N6-C5=277.49 C8-C7-N6-C9=155.50 H14-C7-N6-Mo2=277.93 H14-C7-N6-C5=160.08 H14-C7-N6-C9= 38.09 H15-C7-N6-Mo2=158.35 H15-C7-N6-C5= 40.50 H15-C7-N6-C9=278.51 C7-C8-N1-Mo2= 26.70 C7-C8-N1-C24=194.45 H12-C8-N1-Mo2=146.33 H12-C8-N1-C24=314.09 H13-C8-N1-Mo2=265.50 H13-C8-N1-C24= 73.25 N1-C8-C7-N6=321.72 N1-C8-C7-H14= 79.04 N1-C8-C7-H15=199.07 H12-C8-C7-N6=201.50 H12-C8-C7-H14=318.82 H12-C8-C7-H15= 78.85 H13-C8-C7-N6= 82.86 H13-C8-C7-H14=200.18 H13-C8-C7-H15=320.21 C10-C9-N6-Mo2= 40.32 C10-C9-N6-C5=157.39 C10-C9-N6-C7=278.92 H18-C9-N6-Mo2=282.52 H18-C9-N6-C5= 39.59 H18-C9-N6-C7=161.12 H19-C9-N6-Mo2=162.91 H19-C9-N6-C5=279.98 H19-C9-N6-C7= 41.51 N11-C10-C9-N6=319.80 N11-C10-C9-H18= 77.76 N11-C10-C9-H19=197.61 H16-C10-C9-N6=199.71 H16-C10-C9-H18=317.67 H16-C10-C9-H19= 77.51 H17-C10-C9-N6= 81.08 H17-C10-C9-H18=199.04 H17-C10-C9-H19=318.88 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 269 : : # atomic orbitals 268 : : # shells 154 : : # 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 -159.1136687 -0.159114E+03 0.208E-04 1.09 0.0 T 2 -159.1136686 0.309592E-08 0.371E-04 1.09 27.2 T 3 -159.1136687 -0.448711E-08 0.724E-05 1.09 139.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7907093 -21.5163 ... ... ... ... 137 2.0000 -0.4257698 -11.5858 138 2.0000 -0.4190347 -11.4025 139 2.0000 -0.4137663 -11.2592 140 2.0000 -0.4088772 -11.1261 141 2.0000 -0.4055967 -11.0368 142 1.9992 -0.4000550 -10.8861 143 1.0008 -0.3865873 -10.5196 (HOMO) 144 -0.3464904 -9.4285 (LUMO) 145 -0.3393185 -9.2333 146 -0.3352710 -9.1232 147 -0.3128148 -8.5121 148 -0.3065485 -8.3416 ... ... ... 268 1.6870336 45.9065 ------------------------------------------------------------- HL-Gap 0.0400969 Eh 1.0911 eV Fermi-level -0.3799294 Eh -10.3384 eV SCC (total) 0 d, 0 h, 0 min, 0.108 sec SCC setup ... 0 min, 0.002 sec ( 2.313%) Dispersion ... 0 min, 0.003 sec ( 2.744%) classical contributions ... 0 min, 0.000 sec ( 0.193%) integral evaluation ... 0 min, 0.012 sec ( 10.832%) iterations ... 0 min, 0.040 sec ( 37.021%) molecular gradient ... 0 min, 0.049 sec ( 45.523%) printout ... 0 min, 0.001 sec ( 1.328%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -157.059671737900 Eh :: :: total w/o Gsasa/hb -157.017801503783 Eh :: :: gradient norm 0.000301178150 Eh/a0 :: :: HOMO-LUMO gap 1.091091482151 eV :: ::.................................................:: :: SCC energy -159.113668654280 Eh :: :: -> isotropic ES 0.254322771728 Eh :: :: -> anisotropic ES -0.010495765435 Eh :: :: -> anisotropic XC 0.114300060387 Eh :: :: -> dispersion -0.151544036676 Eh :: :: -> Gsolv -0.108887752004 Eh :: :: -> Gelec -0.067017517887 Eh :: :: -> Gsasa -0.046394113989 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.043745906407 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00030 estimated CPU time 60.59 min estimated wall time 5.06 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 0.82 15.88 21.30 24.84 25.34 31.28 eigval : 32.83 37.83 40.42 47.28 49.18 52.27 eigval : 58.83 65.31 76.63 82.67 86.44 92.01 eigval : 104.31 114.27 119.91 126.91 139.32 142.77 eigval : 144.22 145.18 152.71 164.15 171.44 172.50 eigval : 176.16 180.32 194.23 202.57 212.74 227.45 eigval : 230.37 233.69 241.82 251.64 254.02 266.50 eigval : 269.96 278.96 285.27 287.19 297.29 306.04 eigval : 311.42 313.44 356.20 365.35 377.29 387.80 eigval : 388.24 392.59 399.36 401.51 406.13 425.29 eigval : 428.51 431.98 434.81 441.67 457.83 460.83 eigval : 468.17 471.75 478.48 489.45 497.09 498.23 eigval : 506.45 514.70 521.69 524.50 530.20 546.77 eigval : 552.10 560.54 573.14 576.45 579.05 596.54 eigval : 600.27 606.77 612.93 622.19 638.27 639.89 eigval : 654.69 656.80 657.74 749.03 759.47 761.43 eigval : 762.05 764.21 783.24 793.44 794.83 795.61 eigval : 796.12 797.26 799.69 810.10 824.60 825.24 eigval : 826.03 858.76 863.28 874.12 879.00 894.80 eigval : 896.06 897.73 899.05 908.28 909.04 910.16 eigval : 915.26 918.21 921.17 923.58 927.96 930.39 eigval : 934.35 942.76 950.40 976.49 981.67 990.39 eigval : 996.05 1022.41 1026.89 1032.21 1037.01 1047.97 eigval : 1063.02 1064.63 1067.30 1068.75 1071.06 1073.66 eigval : 1074.30 1076.62 1081.87 1086.46 1100.36 1105.13 eigval : 1107.02 1110.69 1111.78 1113.58 1119.92 1126.69 eigval : 1128.71 1129.07 1130.07 1131.24 1133.59 1140.74 eigval : 1148.79 1166.80 1174.74 1181.49 1183.92 1192.27 eigval : 1194.99 1199.28 1206.10 1208.84 1210.29 1215.22 eigval : 1220.12 1221.15 1222.36 1224.68 1228.66 1235.93 eigval : 1246.77 1247.88 1254.12 1256.12 1265.33 1267.39 eigval : 1270.53 1283.19 1284.53 1285.69 1292.56 1294.35 eigval : 1303.09 1311.02 1312.16 1313.89 1315.29 1318.17 eigval : 1326.62 1328.93 1330.02 1330.41 1331.32 1335.70 eigval : 1337.87 1340.03 1343.69 1345.87 1365.81 1367.41 eigval : 1368.01 1377.90 1378.95 1382.42 1415.33 1425.91 eigval : 1426.38 1432.72 1434.86 1435.95 1439.47 1439.51 eigval : 1443.40 1452.41 1459.10 1459.74 1464.17 1465.16 eigval : 1466.56 1468.68 1474.11 1477.63 1480.06 1480.74 eigval : 1481.37 1527.02 1531.04 1531.64 1560.78 1561.72 eigval : 1563.85 1584.33 1585.11 1585.83 1732.24 2700.75 eigval : 2855.36 2856.80 2858.81 2871.19 2890.67 2892.53 eigval : 2906.02 2908.24 2911.17 2915.04 2917.57 2919.15 eigval : 2924.57 2925.94 2931.10 2933.41 2933.88 2937.27 eigval : 2938.19 2943.55 2947.99 2964.81 2966.18 2978.12 eigval : 2981.43 2996.20 3001.97 3010.06 3012.55 3050.42 eigval : 3055.62 3057.37 3058.33 3062.52 3071.20 3073.52 eigval : 3097.72 3098.44 3101.76 3108.13 3109.71 3112.12 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7907092 -21.5163 ... ... ... ... 131 2.0000 -0.4562432 -12.4150 132 2.0000 -0.4548688 -12.3776 133 2.0000 -0.4503948 -12.2559 134 2.0000 -0.4464117 -12.1475 135 2.0000 -0.4431523 -12.0588 136 2.0000 -0.4358391 -11.8598 137 2.0000 -0.4257699 -11.5858 138 2.0000 -0.4190346 -11.4025 139 2.0000 -0.4137662 -11.2592 140 2.0000 -0.4088772 -11.1261 141 2.0000 -0.4055967 -11.0368 142 1.9992 -0.4000551 -10.8861 143 1.0008 -0.3865871 -10.5196 (HOMO) 144 -0.3464903 -9.4285 (LUMO) 145 -0.3393184 -9.2333 146 -0.3352710 -9.1232 147 -0.3128146 -8.5121 148 -0.3065484 -8.3416 149 -0.3051913 -8.3047 150 -0.3016568 -8.2085 151 -0.2869593 -7.8086 152 -0.2773566 -7.5473 153 -0.2721053 -7.4044 154 -0.2677488 -7.2858 ... ... ... 268 1.6870339 45.9065 ------------------------------------------------------------- HL-Gap 0.0400968 Eh 1.0911 eV Fermi-level -0.3799293 Eh -10.3384 eV # Z covCN q C6AA α(0) 1 7 N 2.678 -0.241 26.296 7.616 2 42 Mo 5.175 0.453 367.017 39.403 3 7 N 2.678 -0.238 26.222 7.605 4 6 C 3.854 -0.003 20.601 6.455 5 6 C 3.876 -0.022 20.922 6.504 6 7 N 3.557 -0.126 23.732 7.235 7 6 C 3.833 -0.023 20.958 6.513 8 6 C 3.846 -0.004 20.615 6.458 9 6 C 3.850 -0.026 21.011 6.520 10 6 C 3.849 -0.006 20.646 6.463 11 7 N 2.678 -0.235 26.155 7.596 12 1 H 0.924 0.078 1.996 2.209 13 1 H 0.923 0.066 2.127 2.281 14 1 H 0.924 0.099 1.796 2.096 15 1 H 0.924 0.094 1.841 2.122 16 1 H 0.924 0.081 1.970 2.195 17 1 H 0.923 0.075 2.036 2.232 18 1 H 0.924 0.096 1.826 2.113 19 1 H 0.924 0.097 1.810 2.104 20 1 H 0.923 0.078 2.000 2.212 21 1 H 0.923 0.078 1.998 2.211 22 1 H 0.924 0.093 1.847 2.125 23 1 H 0.924 0.098 1.806 2.102 24 6 C 3.833 0.007 20.432 6.431 25 6 C 3.800 -0.085 22.124 6.697 26 6 C 3.702 0.071 19.535 6.320 27 8 O 1.706 -0.231 17.829 5.701 28 6 C 2.868 0.265 22.535 7.782 29 7 N 1.833 -0.323 29.235 8.012 30 6 C 2.904 0.158 24.586 8.130 31 7 N 1.835 -0.295 28.497 7.911 32 6 C 2.993 0.105 25.664 8.310 33 6 C 2.924 -0.026 28.656 8.779 34 6 C 2.912 -0.040 28.991 8.829 35 6 C 2.909 0.062 26.617 8.460 36 7 N 1.835 -0.268 27.803 7.814 37 6 C 2.970 0.075 26.324 8.416 38 6 C 3.832 -0.003 20.617 6.460 39 6 C 3.798 -0.077 21.970 6.674 40 6 C 3.697 0.053 19.846 6.372 41 8 O 1.705 -0.221 17.668 5.675 42 6 C 2.850 0.254 22.741 7.816 43 7 N 1.832 -0.345 29.815 8.091 44 6 C 2.892 0.141 24.937 8.187 45 7 N 1.834 -0.288 28.312 7.885 46 6 C 2.988 0.089 26.021 8.368 47 6 C 2.922 -0.026 28.656 8.779 48 6 C 2.912 -0.031 28.770 8.795 49 6 C 2.910 0.066 26.531 8.446 50 7 N 1.836 -0.226 26.779 7.669 51 6 C 2.973 0.050 26.877 8.504 52 6 C 3.848 0.005 20.467 6.435 53 6 C 3.799 -0.083 22.087 6.692 54 6 C 3.693 0.051 19.891 6.381 55 8 O 1.703 -0.233 17.867 5.707 56 6 C 2.854 0.266 22.530 7.780 57 7 N 1.833 -0.334 29.524 8.052 58 6 C 2.900 0.169 24.362 8.093 59 7 N 1.835 -0.307 28.798 7.952 60 6 C 2.993 0.099 25.800 8.332 61 6 C 2.924 -0.035 28.874 8.812 62 6 C 2.912 -0.042 29.040 8.837 63 6 C 2.908 0.062 26.618 8.460 64 7 N 1.835 -0.254 27.464 7.766 65 6 C 2.967 0.073 26.356 8.421 66 1 H 0.923 0.070 2.089 2.260 67 1 H 0.924 0.053 2.282 2.362 68 1 H 0.925 0.091 1.869 2.138 69 1 H 0.925 0.086 1.914 2.163 70 1 H 0.924 0.076 2.016 2.221 71 1 H 0.922 0.085 1.927 2.171 72 1 H 0.925 0.056 2.252 2.347 73 1 H 0.926 0.080 1.974 2.197 74 1 H 0.926 0.080 1.983 2.202 75 1 H 0.925 0.060 2.201 2.320 76 1 H 0.924 0.076 2.018 2.221 77 1 H 0.923 0.062 2.176 2.307 78 1 H 0.924 0.086 1.917 2.165 79 1 H 0.923 0.063 2.166 2.301 80 1 H 0.924 0.061 2.186 2.312 81 1 H 0.924 0.093 1.848 2.126 82 1 H 0.925 0.070 2.089 2.260 83 1 H 0.926 0.078 1.998 2.210 84 1 H 0.926 0.082 1.961 2.190 85 1 H 0.925 0.073 2.055 2.242 86 1 H 0.924 0.056 2.248 2.345 87 1 H 0.924 0.064 2.151 2.293 88 1 H 0.924 0.093 1.851 2.128 89 1 H 0.925 0.095 1.829 2.115 90 1 H 0.924 0.076 2.018 2.221 91 1 H 0.924 0.096 1.821 2.110 92 1 H 0.926 0.061 2.186 2.312 93 1 H 0.926 0.073 2.051 2.239 94 1 H 0.926 0.072 2.060 2.244 95 1 H 0.925 0.057 2.240 2.341 96 7 N 1.837 -0.129 24.577 7.347 97 7 N 1.892 -0.208 26.351 7.610 98 1 H 0.859 0.206 1.077 1.626 Mol. C6AA /au·bohr⁶ : 119490.139999 Mol. C8AA /au·bohr⁸ : 3170057.318537 Mol. α(0) /au : 541.050285 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 3.354 -- 2 Mo 1.126 24 C 1.002 8 C 0.989 2 42 Mo 6.874 -- 96 N 1.502 11 N 1.133 1 N 1.126 3 N 1.088 6 N 0.441 97 N 0.335 3 7 N 3.318 -- 2 Mo 1.088 52 C 1.007 4 C 0.999 4 6 C 3.975 -- 3 N 0.999 5 C 0.989 20 H 0.948 21 H 0.940 5 6 C 3.962 -- 4 C 0.989 6 N 0.963 23 H 0.959 22 H 0.941 6 7 N 3.474 -- 5 C 0.963 7 C 0.961 9 C 0.960 2 Mo 0.441 7 6 C 3.958 -- 8 C 0.991 6 N 0.961 15 H 0.961 14 H 0.946 8 6 C 3.976 -- 7 C 0.991 1 N 0.989 12 H 0.954 13 H 0.942 9 6 C 3.957 -- 10 C 0.990 19 H 0.961 6 N 0.960 18 H 0.945 10 6 C 3.976 -- 9 C 0.990 11 N 0.988 16 H 0.955 17 H 0.942 11 7 N 3.365 -- 2 Mo 1.133 38 C 1.003 10 C 0.988 12 1 H 0.992 -- 8 C 0.954 13 1 H 0.993 -- 8 C 0.942 14 1 H 0.990 -- 7 C 0.946 15 1 H 0.990 -- 7 C 0.961 16 1 H 0.993 -- 10 C 0.955 17 1 H 0.993 -- 10 C 0.942 18 1 H 0.990 -- 9 C 0.945 19 1 H 0.990 -- 9 C 0.961 20 1 H 0.987 -- 4 C 0.948 21 1 H 0.987 -- 4 C 0.940 22 1 H 0.991 -- 5 C 0.941 23 1 H 0.989 -- 5 C 0.959 24 6 C 3.976 -- 1 N 1.002 25 C 0.982 66 H 0.954 67 H 0.935 25 6 C 3.981 -- 26 C 1.007 24 C 0.982 69 H 0.965 68 H 0.962 26 6 C 3.905 -- 25 C 1.007 70 H 0.962 27 O 0.929 71 H 0.887 27 8 O 2.340 -- 28 C 1.168 26 C 0.929 28 6 C 3.938 -- 29 N 1.422 27 O 1.168 37 C 1.149 29 7 N 3.039 -- 28 C 1.422 30 C 1.310 30 6 C 3.964 -- 31 N 1.552 29 N 1.310 72 H 0.954 31 7 N 3.050 -- 30 C 1.552 32 C 1.242 32 6 C 3.979 -- 33 C 1.274 37 C 1.264 31 N 1.242 33 6 C 3.981 -- 34 C 1.545 32 C 1.274 73 H 0.963 36 N 0.106 34 6 C 3.985 -- 33 C 1.545 35 C 1.323 74 H 0.965 35 6 C 3.975 -- 36 N 1.523 34 C 1.323 75 H 0.961 36 7 N 3.059 -- 35 C 1.523 37 C 1.307 33 C 0.106 37 6 C 3.981 -- 36 N 1.307 32 C 1.264 28 C 1.149 38 6 C 3.977 -- 11 N 1.003 39 C 0.980 76 H 0.960 77 H 0.932 39 6 C 3.982 -- 40 C 0.995 38 C 0.980 78 H 0.970 79 H 0.936 40 6 C 3.910 -- 39 C 0.995 81 H 0.965 80 H 0.958 41 O 0.933 41 8 O 2.355 -- 42 C 1.185 40 C 0.933 42 6 C 3.936 -- 43 N 1.413 41 O 1.185 51 C 1.148 43 7 N 3.052 -- 42 C 1.413 44 C 1.292 44 6 C 3.960 -- 45 N 1.569 43 N 1.292 82 H 0.944 45 7 N 3.049 -- 44 C 1.569 46 C 1.236 46 6 C 3.979 -- 47 C 1.277 51 C 1.265 45 N 1.236 47 6 C 3.983 -- 48 C 1.551 46 C 1.277 83 H 0.963 50 N 0.106 48 6 C 3.984 -- 47 C 1.551 49 C 1.313 84 H 0.965 49 6 C 3.972 -- 50 N 1.535 48 C 1.313 85 H 0.960 50 7 N 3.065 -- 49 C 1.535 51 C 1.312 47 C 0.106 51 6 C 3.982 -- 50 N 1.312 46 C 1.265 42 C 1.148 52 6 C 3.981 -- 3 N 1.007 53 C 0.973 87 H 0.962 86 H 0.935 53 6 C 3.974 -- 54 C 1.003 52 C 0.973 89 H 0.967 88 H 0.930 54 6 C 3.899 -- 53 C 1.003 90 H 0.964 91 H 0.959 55 O 0.915 55 8 O 2.344 -- 56 C 1.181 54 C 0.915 56 6 C 3.940 -- 57 N 1.418 55 O 1.181 65 C 1.143 57 7 N 3.032 -- 56 C 1.418 58 C 1.317 58 6 C 3.960 -- 59 N 1.541 57 N 1.317 92 H 0.952 59 7 N 3.041 -- 58 C 1.541 60 C 1.245 60 6 C 3.978 -- 61 C 1.277 65 C 1.261 59 N 1.245 61 6 C 3.982 -- 62 C 1.547 60 C 1.277 93 H 0.964 64 N 0.106 62 6 C 3.984 -- 61 C 1.547 63 C 1.321 94 H 0.966 63 6 C 3.975 -- 64 N 1.524 62 C 1.321 95 H 0.961 64 7 N 3.058 -- 63 C 1.524 65 C 1.309 61 C 0.106 65 6 C 3.981 -- 64 N 1.309 60 C 1.261 56 C 1.143 66 1 H 0.989 -- 24 C 0.954 67 1 H 0.996 -- 24 C 0.935 68 1 H 0.990 -- 25 C 0.962 69 1 H 0.991 -- 25 C 0.965 70 1 H 0.992 -- 26 C 0.962 71 1 H 0.991 -- 26 C 0.887 72 1 H 0.996 -- 30 C 0.954 73 1 H 0.993 -- 33 C 0.963 74 1 H 0.993 -- 34 C 0.965 75 1 H 0.996 -- 35 C 0.961 76 1 H 0.993 -- 38 C 0.960 77 1 H 0.994 -- 38 C 0.932 78 1 H 0.992 -- 39 C 0.970 79 1 H 0.995 -- 39 C 0.936 80 1 H 0.996 -- 40 C 0.958 81 1 H 0.989 -- 40 C 0.965 82 1 H 0.994 -- 44 C 0.944 83 1 H 0.993 -- 47 C 0.963 84 1 H 0.993 -- 48 C 0.965 85 1 H 0.994 -- 49 C 0.960 86 1 H 0.995 -- 52 C 0.935 87 1 H 0.991 -- 52 C 0.962 88 1 H 0.990 -- 53 C 0.930 89 1 H 0.990 -- 53 C 0.967 90 1 H 0.994 -- 54 C 0.964 91 1 H 0.987 -- 54 C 0.959 92 1 H 0.996 -- 58 C 0.952 93 1 H 0.994 -- 61 C 0.964 94 1 H 0.994 -- 62 C 0.966 95 1 H 0.996 -- 63 C 0.961 96 7 N 3.347 -- 97 N 1.703 2 Mo 1.502 97 7 N 2.953 -- 96 N 1.703 98 H 0.844 2 Mo 0.335 98 1 H 0.954 -- 97 N 0.844 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -4.782 3.792 11.753 full: -5.296 3.638 10.782 31.903 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -94.983 -30.296 -67.223 -93.287 71.432 162.206 q+dip: -80.629 -27.579 -71.183 -83.717 72.529 151.812 full: -84.923 -25.538 -62.833 -82.719 72.093 147.756 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 829.7864961 center of mass at/Å : -5.4207907 0.7007330 3.1293820 moments of inertia/u·Å² : 0.7969790E+04 0.1024505E+05 0.1292719E+05 rotational constants/cm⁻¹ : 0.2115192E-02 0.1645441E-02 0.1304045E-02 * 103 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9170717 2 42 Mo 3 7 N 1.9168072 3 7 N 4 6 C 1.4479851 4 6 C 5 6 C 1.5296191 5 6 C 6 7 N 1.4746821 6 7 N 7 6 C 1.4749790 1 7 N 8 6 C 1.4555827 7 6 C 8 6 C 1.5235823 6 7 N 9 6 C 1.4753728 9 6 C 10 6 C 1.5278758 2 42 Mo 11 7 N 1.9181520 (max) 10 6 C 11 7 N 1.4533107 8 6 C 12 1 H 1.0976828 8 6 C 13 1 H 1.1005135 7 6 C 14 1 H 1.0938820 7 6 C 15 1 H 1.0959861 10 6 C 16 1 H 1.0970373 10 6 C 17 1 H 1.1007324 9 6 C 18 1 H 1.0938738 9 6 C 19 1 H 1.0958535 4 6 C 20 1 H 1.0995071 4 6 C 21 1 H 1.1009580 5 6 C 22 1 H 1.0963678 5 6 C 23 1 H 1.0968940 1 7 N 24 6 C 1.4483968 24 6 C 25 6 C 1.5405703 25 6 C 26 6 C 1.5205933 26 6 C 27 8 O 1.4303833 27 8 O 28 6 C 1.3195836 28 6 C 29 7 N 1.3163111 29 7 N 30 6 C 1.3392688 30 6 C 31 7 N 1.2965259 31 7 N 32 6 C 1.3554060 32 6 C 33 6 C 1.4094837 33 6 C 34 6 C 1.3704261 34 6 C 35 6 C 1.4046045 35 6 C 36 7 N 1.3097102 28 6 C 37 6 C 1.4336453 32 6 C 37 6 C 1.4141171 36 7 N 37 6 C 1.3420476 11 7 N 38 6 C 1.4474375 38 6 C 39 6 C 1.5388665 39 6 C 40 6 C 1.5281295 40 6 C 41 8 O 1.4268485 41 8 O 42 6 C 1.3162921 42 6 C 43 7 N 1.3197053 43 7 N 44 6 C 1.3480621 44 6 C 45 7 N 1.2945199 45 7 N 46 6 C 1.3580423 46 6 C 47 6 C 1.4098295 47 6 C 48 6 C 1.3707008 48 6 C 49 6 C 1.4075043 49 6 C 50 7 N 1.3070505 42 6 C 51 6 C 1.4356446 46 6 C 51 6 C 1.4144821 50 7 N 51 6 C 1.3411373 3 7 N 52 6 C 1.4450650 53 6 C 54 6 C 1.5242310 54 6 C 55 8 O 1.4406610 55 8 O 56 6 C 1.3185423 56 6 C 57 7 N 1.3167510 57 7 N 58 6 C 1.3361378 58 6 C 59 7 N 1.2979508 59 7 N 60 6 C 1.3546306 60 6 C 61 6 C 1.4096308 61 6 C 62 6 C 1.3702072 62 6 C 63 6 C 1.4042728 63 6 C 64 7 N 1.3098266 56 6 C 65 6 C 1.4366735 60 6 C 65 6 C 1.4151052 64 7 N 65 6 C 1.3428103 24 6 C 66 1 H 1.0987917 24 6 C 67 1 H 1.0969087 25 6 C 68 1 H 1.0895225 25 6 C 69 1 H 1.0899972 26 6 C 70 1 H 1.0953899 26 6 C 71 1 H 1.1129443 30 6 C 72 1 H 1.0824124 33 6 C 73 1 H 1.0782166 (min) 34 6 C 74 1 H 1.0782884 35 6 C 75 1 H 1.0823124 38 6 C 76 1 H 1.0952855 38 6 C 77 1 H 1.1004796 39 6 C 78 1 H 1.0909544 39 6 C 79 1 H 1.0982377 40 6 C 80 1 H 1.0953891 40 6 C 81 1 H 1.0922308 44 6 C 82 1 H 1.0831031 47 6 C 83 1 H 1.0787880 48 6 C 84 1 H 1.0783409 49 6 C 85 1 H 1.0815159 52 6 C 86 1 H 1.0974241 52 6 C 87 1 H 1.0972169 53 6 C 88 1 H 1.0973994 53 6 C 89 1 H 1.0899621 54 6 C 90 1 H 1.0921626 54 6 C 91 1 H 1.0941602 58 6 C 92 1 H 1.0809439 61 6 C 93 1 H 1.0787187 62 6 C 94 1 H 1.0785664 63 6 C 95 1 H 1.0825186 2 42 Mo 96 7 N 1.7702605 96 7 N 97 7 N 1.2108905 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 42 1.0918445 1.1129443 1.0782166 6 C 6 C 23 1.4495563 1.5405703 1.3702072 6 C 7 N 27 1.3706928 1.4753728 1.2945199 7 N 7 N 1 1.2108905 1.2108905 1.2108905 6 C 8 O 6 1.3753851 1.4406610 1.3162921 7 N 42 Mo 4 1.8805729 1.9181520 1.7702605 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 0.82 15.88 21.30 24.84 25.34 31.28 eigval : 32.83 37.83 40.42 47.28 49.18 52.27 eigval : 58.83 65.31 76.63 82.67 86.44 92.01 eigval : 104.31 114.27 119.91 126.91 139.32 142.77 eigval : 144.22 145.18 152.71 164.15 171.44 172.50 eigval : 176.16 180.32 194.23 202.57 212.74 227.45 eigval : 230.37 233.69 241.82 251.64 254.02 266.50 eigval : 269.96 278.96 285.27 287.19 297.29 306.04 eigval : 311.42 313.44 356.20 365.35 377.29 387.80 eigval : 388.24 392.59 399.36 401.51 406.13 425.29 eigval : 428.51 431.98 434.81 441.67 457.83 460.83 eigval : 468.17 471.75 478.48 489.45 497.09 498.23 eigval : 506.45 514.70 521.69 524.50 530.20 546.77 eigval : 552.10 560.54 573.14 576.45 579.05 596.54 eigval : 600.27 606.77 612.93 622.19 638.27 639.89 eigval : 654.69 656.80 657.74 749.03 759.47 761.43 eigval : 762.05 764.21 783.24 793.44 794.83 795.61 eigval : 796.12 797.26 799.69 810.10 824.60 825.24 eigval : 826.03 858.76 863.28 874.12 879.00 894.80 eigval : 896.06 897.73 899.05 908.28 909.04 910.16 eigval : 915.26 918.21 921.17 923.58 927.96 930.39 eigval : 934.35 942.76 950.40 976.49 981.67 990.39 eigval : 996.05 1022.41 1026.89 1032.21 1037.01 1047.97 eigval : 1063.02 1064.63 1067.30 1068.75 1071.06 1073.66 eigval : 1074.30 1076.62 1081.87 1086.46 1100.36 1105.13 eigval : 1107.02 1110.69 1111.78 1113.58 1119.92 1126.69 eigval : 1128.71 1129.07 1130.07 1131.24 1133.59 1140.74 eigval : 1148.79 1166.80 1174.74 1181.49 1183.92 1192.27 eigval : 1194.99 1199.28 1206.10 1208.84 1210.29 1215.22 eigval : 1220.12 1221.15 1222.36 1224.68 1228.66 1235.93 eigval : 1246.77 1247.88 1254.12 1256.12 1265.33 1267.39 eigval : 1270.53 1283.19 1284.53 1285.69 1292.56 1294.35 eigval : 1303.09 1311.02 1312.16 1313.89 1315.29 1318.17 eigval : 1326.62 1328.93 1330.02 1330.41 1331.32 1335.70 eigval : 1337.87 1340.03 1343.69 1345.87 1365.81 1367.41 eigval : 1368.01 1377.90 1378.95 1382.42 1415.33 1425.91 eigval : 1426.38 1432.72 1434.86 1435.95 1439.47 1439.51 eigval : 1443.40 1452.41 1459.10 1459.74 1464.17 1465.16 eigval : 1466.56 1468.68 1474.11 1477.63 1480.06 1480.74 eigval : 1481.37 1527.02 1531.04 1531.64 1560.78 1561.72 eigval : 1563.85 1584.33 1585.11 1585.83 1732.24 2700.75 eigval : 2855.36 2856.80 2858.81 2871.19 2890.67 2892.53 eigval : 2906.02 2908.24 2911.17 2915.04 2917.57 2919.15 eigval : 2924.57 2925.94 2931.10 2933.41 2933.88 2937.27 eigval : 2938.19 2943.55 2947.99 2964.81 2966.18 2978.12 eigval : 2981.43 2996.20 3001.97 3010.06 3012.55 3050.42 eigval : 3055.62 3057.37 3058.33 3062.52 3071.20 3073.52 eigval : 3097.72 3098.44 3101.76 3108.13 3109.71 3112.12 reduced masses (amu) 1: 19.76 2: 16.14 3: 15.35 4: 20.05 5: 18.59 6: 21.09 7: 13.22 8: 15.09 9: 13.56 10: 12.68 11: 14.07 12: 14.04 13: 14.29 14: 13.55 15: 12.36 16: 13.51 17: 12.90 18: 16.40 19: 13.00 20: 18.03 21: 13.11 22: 15.49 23: 20.06 24: 15.00 25: 14.27 26: 12.95 27: 12.04 28: 14.93 29: 12.12 30: 11.13 31: 11.92 32: 15.21 33: 14.80 34: 13.35 35: 13.05 36: 14.78 37: 12.74 38: 11.46 39: 13.24 40: 14.98 41: 12.41 42: 20.15 43: 13.00 44: 10.80 45: 11.18 46: 11.27 47: 11.97 48: 10.63 49: 14.72 50: 11.99 51: 14.88 52: 14.83 53: 16.01 54: 10.89 55: 21.53 56: 13.03 57: 11.87 58: 11.07 59: 11.81 60: 11.80 61: 10.27 62: 11.28 63: 16.34 64: 11.64 65: 12.31 66: 10.25 67: 10.14 68: 10.99 69: 10.09 70: 12.77 71: 10.62 72: 12.52 73: 17.63 74: 11.89 75: 13.19 76: 13.03 77: 12.28 78: 12.29 79: 12.57 80: 11.99 81: 12.29 82: 12.40 83: 12.58 84: 15.24 85: 13.83 86: 5.59 87: 11.11 88: 11.17 89: 11.24 90: 10.56 91: 11.72 92: 11.33 93: 11.54 94: 11.05 95: 12.21 96: 35.06 97: 11.55 98: 11.76 99: 11.56 100: 10.45 101: 12.05 102: 12.15 103: 12.26 104: 12.11 105: 11.89 106: 4.28 107: 3.90 108: 5.56 109: 4.89 110: 4.45 111: 4.10 112: 6.12 113: 11.76 114: 11.74 115: 11.75 116: 5.62 117: 5.28 118: 8.00 119: 5.80 120: 4.45 121: 5.95 122: 11.76 123: 8.67 124: 10.44 125: 10.14 126: 4.62 127: 4.15 128: 4.11 129: 3.84 130: 3.74 131: 3.72 132: 3.92 133: 9.02 134: 9.55 135: 9.09 136: 8.56 137: 8.42 138: 11.91 139: 7.61 140: 7.46 141: 7.93 142: 7.44 143: 9.74 144: 8.01 145: 7.54 146: 9.02 147: 7.95 148: 8.52 149: 7.18 150: 7.18 151: 8.54 152: 8.03 153: 8.29 154: 8.35 155: 9.31 156: 9.64 157: 9.58 158: 8.56 159: 8.66 160: 8.02 161: 7.73 162: 5.60 163: 5.79 164: 6.73 165: 6.76 166: 5.64 167: 6.06 168: 8.56 169: 7.42 170: 3.19 171: 4.01 172: 6.09 173: 6.43 174: 5.45 175: 8.14 176: 4.74 177: 9.27 178: 7.50 179: 5.29 180: 4.86 181: 5.47 182: 5.24 183: 5.47 184: 5.24 185: 4.45 186: 3.17 187: 3.26 188: 3.30 189: 2.96 190: 3.38 191: 6.26 192: 5.21 193: 6.36 194: 9.01 195: 8.15 196: 9.20 197: 9.94 198: 3.58 199: 5.58 200: 4.14 201: 3.86 202: 3.90 203: 4.04 204: 4.17 205: 5.13 206: 7.79 207: 8.71 208: 8.76 209: 4.42 210: 4.09 211: 4.20 212: 4.11 213: 3.81 214: 3.42 215: 11.10 216: 10.47 217: 11.03 218: 11.30 219: 11.76 220: 11.16 221: 3.32 222: 6.82 223: 3.75 224: 4.73 225: 9.08 226: 8.69 227: 3.17 228: 4.02 229: 2.83 230: 1.92 231: 1.98 232: 1.96 233: 2.96 234: 2.28 235: 10.08 236: 2.18 237: 11.57 238: 10.93 239: 2.40 240: 1.97 241: 1.92 242: 11.95 243: 11.92 244: 11.93 245: 12.26 246: 12.21 247: 12.26 248: 11.93 249: 11.98 250: 12.01 251: 13.89 252: 1.72 253: 1.83 254: 1.91 255: 1.84 256: 1.76 257: 1.81 258: 1.52 259: 1.73 260: 1.94 261: 1.60 262: 1.61 263: 1.59 264: 1.57 265: 1.69 266: 1.82 267: 1.71 268: 1.71 269: 1.72 270: 1.78 271: 1.67 272: 1.71 273: 1.71 274: 1.71 275: 1.73 276: 1.77 277: 1.74 278: 1.76 279: 1.76 280: 1.99 281: 1.52 282: 1.82 283: 1.80 284: 1.80 285: 1.79 286: 1.80 287: 1.81 288: 1.80 289: 1.80 290: 1.80 291: 1.80 292: 1.90 293: 1.90 294: 1.90 IR intensities (km·mol⁻¹) 1: 1.48 2: 0.66 3: 0.73 4: 1.41 5: 1.58 6: 1.05 7: 0.23 8: 0.34 9: 0.31 10: 0.19 11: 0.87 12: 0.49 13: 0.84 14: 0.66 15: 0.76 16: 0.64 17: 1.49 18: 4.21 19: 0.25 20: 4.28 21: 1.19 22: 7.24 23: 2.70 24: 1.84 25: 1.15 26: 0.50 27: 4.17 28: 5.35 29: 6.52 30: 7.17 31: 0.34 32: 5.99 33: 4.54 34: 0.94 35: 3.81 36: 1.32 37: 1.79 38: 1.71 39: 0.30 40: 6.32 41: 1.93 42: 0.86 43: 3.03 44: 2.13 45: 2.74 46: 0.41 47: 4.11 48: 3.77 49: 4.18 50: 5.86 51: 1.03 52: 1.76 53: 4.75 54: 7.07 55: 3.18 56: 13.70 57: 2.44 58: 7.42 59: 2.15 60: 10.71 61: 5.44 62: 7.61 63: 9.64 64: 4.84 65: 5.32 66: 4.02 67: 3.90 68: 16.21 69: 15.15 70: 4.19 71: 2.28 72: 6.37 73: 18.21 74: 7.30 75: 20.63 76: 7.88 77: 5.60 78: 14.28 79: 2.84 80: 11.64 81: 5.21 82: 14.69 83: 16.66 84: 22.75 85: 69.44 86: 21.13 87: 1.09 88: 3.74 89: 2.61 90: 2.49 91: 4.72 92: 2.75 93: 9.71 94: 5.05 95: 2.02 96: 35.01 97: 84.46 98: 76.57 99: 2.29 100: 51.96 101: 41.76 102: 6.74 103: 3.82 104: 44.68 105: 51.94 106: 43.30 107: 1.32 108: 23.84 109: 33.90 110: 9.49 111: 24.96 112: 0.78 113: 16.40 114: 8.77 115: 24.15 116: 3.45 117: 6.72 118: 18.37 119: 3.71 120: 2.23 121: 5.72 122: 26.05 123: 7.04 124: 11.83 125: 4.90 126: 1.35 127: 2.71 128: 0.48 129: 0.88 130: 0.04 131: 0.02 132: 1.82 133: 87.57 134: 24.55 135: 1.57 136: 10.14 137: 15.45 138: 14.28 139: 6.18 140: 6.96 141: 8.09 142: 2.28 143: 11.71 144: 13.71 145: 8.40 146: 4.07 147: 26.08 148: 27.85 149: 2.66 150: 6.33 151: 20.11 152: 10.91 153: 2.99 154: 1.93 155: 16.56 156: 78.91 157: 94.85 158: 90.20 159: 92.29 160: 21.69 161: 35.56 162:106.95 163: 62.67 164: 38.53 165: 23.50 166: 48.32 167: 83.12 168: 49.90 169: 27.72 170: 2.68 171: 1.72 172: 6.34 173: 2.37 174: 1.90 175: 4.04 176: 9.63 177: 6.38 178: 5.97 179: 7.50 180: 9.72 181: 11.12 182: 40.83 183: 15.68 184: 26.53 185: 0.50 186: 24.87 187: 29.64 188: 1.06 189: 4.01 190: 1.38 191: 22.89 192: 17.25 193: 25.09 194: 9.62 195: 2.85 196: 25.53 197: 35.84 198: 0.52 199: 8.53 200: 10.91 201: 15.80 202: 2.74 203: 15.50 204: 12.53 205: 15.61 206: 23.98 207: 17.51 208: 53.05 209: 1.68 210: 18.66 211: 23.54 212: 27.80 213: 0.87 214: 9.76 215:119.64 216: 82.99 217:131.45 218:123.12 219: 26.18 220: 12.65 221: 55.82 222:176.10 223: 82.18 224:170.54 225:193.66 226:404.98 227: 44.41 228: 52.14 229: 12.94 230: 7.50 231: 11.19 232: 2.98 233: 40.83 234: 1.23 235:305.37 236: 7.31 237:226.79 238:659.50 239: 61.53 240: 38.57 241: 16.53 242: 7.23 243: 47.90 244: 1.27 245:179.38 246:124.19 247: 66.92 248: 61.46 249: 38.21 250:184.30 251:****** 252:112.74 253: 15.33 254: 5.16 255: 27.25 256: 22.00 257: 70.21 258: 29.41 259: 33.81 260: 56.88 261: 24.96 262: 27.51 263: 48.03 264: 7.51 265: 35.98 266: 20.80 267: 25.07 268: 22.37 269: 15.43 270: 44.21 271: 11.42 272: 1.91 273: 11.68 274: 7.54 275: 5.80 276: 12.16 277: 12.05 278: 13.45 279: 21.28 280: 7.56 281: 10.98 282: 87.90 283:502.50 284:125.62 285: 4.68 286: 14.73 287: 5.75 288: 6.34 289: 4.65 290: 2.90 291: 2.81 292: 13.13 293: 4.10 294: 5.70 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 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 287 : : # 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 15.88 -2.11454 ( 1.01%) -1.39628 ( 98.99%) -1.40352 2 21.30 -1.94065 ( 3.19%) -1.30929 ( 96.81%) -1.32943 3 24.84 -1.84980 ( 5.74%) -1.26382 ( 94.26%) -1.29745 4 25.34 -1.83795 ( 6.19%) -1.25789 ( 93.81%) -1.29378 5 31.28 -1.71340 ( 13.28%) -1.19552 ( 86.72%) -1.26428 6 32.83 -1.68465 ( 15.68%) -1.18112 ( 84.32%) -1.26008 7 37.83 -1.60100 ( 24.67%) -1.13920 ( 75.33%) -1.25314 8 40.42 -1.56186 ( 29.92%) -1.11957 ( 70.08%) -1.25191 9 47.28 -1.46924 ( 44.44%) -1.07308 ( 55.56%) -1.24913 10 49.18 -1.44607 ( 48.34%) -1.06145 ( 51.66%) -1.24739 11 52.27 -1.41010 ( 54.43%) -1.04337 ( 45.57%) -1.24299 12 58.83 -1.34046 ( 65.72%) -1.00834 ( 34.28%) -1.22660 13 65.31 -1.27904 ( 74.43%) -0.97741 ( 25.57%) -1.20192 14 76.63 -1.18528 ( 84.65%) -0.93007 ( 15.35%) -1.14612 15 82.67 -1.14084 ( 88.20%) -0.90757 ( 11.80%) -1.11331 16 86.44 -1.11478 ( 89.93%) -0.89436 ( 10.07%) -1.09259 17 92.01 -1.07834 ( 91.98%) -0.87586 ( 8.02%) -1.06210 18 104.31 -1.00541 ( 94.99%) -0.83871 ( 5.01%) -0.99705 19 114.27 -0.95263 ( 96.46%) -0.81170 ( 3.54%) -0.94764 20 119.91 -0.92481 ( 97.07%) -0.79742 ( 2.93%) -0.92107 21 126.91 -0.89218 ( 97.65%) -0.78062 ( 2.35%) -0.88956 22 139.32 -0.83874 ( 98.37%) -0.75297 ( 1.63%) -0.83734 23 142.77 -0.82482 ( 98.52%) -0.74573 ( 1.48%) -0.82365 24 144.22 -0.81907 ( 98.58%) -0.74274 ( 1.42%) -0.81798 25 145.18 -0.81529 ( 98.61%) -0.74078 ( 1.39%) -0.81426 26 152.71 -0.78656 ( 98.86%) -0.72578 ( 1.14%) -0.78587 27 164.15 -0.74579 ( 99.15%) -0.70439 ( 0.85%) -0.74544 28 171.44 -0.72142 ( 99.28%) -0.69152 ( 0.72%) -0.72120 29 172.50 -0.71796 ( 99.30%) -0.68969 ( 0.70%) -0.71776 30 176.16 -0.70623 ( 99.36%) -0.68347 ( 0.64%) -0.70608 31 180.32 -0.69323 ( 99.41%) -0.67655 ( 0.59%) -0.69313 32 194.23 -0.65208 ( 99.56%) -0.65455 ( 0.44%) -0.65209 33 202.57 -0.62899 ( 99.63%) -0.64209 ( 0.37%) -0.62904 34 212.74 -0.60228 ( 99.70%) -0.62758 ( 0.30%) -0.60236 35 227.45 -0.56619 ( 99.77%) -0.60778 ( 0.23%) -0.56629 36 230.37 -0.55935 ( 99.78%) -0.60399 ( 0.22%) -0.55945 37 233.69 -0.55170 ( 99.79%) -0.59975 ( 0.21%) -0.55180 38 241.82 -0.53352 ( 99.82%) -0.58962 ( 0.18%) -0.53362 39 251.64 -0.51254 ( 99.84%) -0.57783 ( 0.16%) -0.51265 40 254.02 -0.50761 ( 99.85%) -0.57504 ( 0.15%) -0.50771 41 266.50 -0.48264 ( 99.88%) -0.56083 ( 0.12%) -0.48274 42 269.96 -0.47598 ( 99.88%) -0.55701 ( 0.12%) -0.47608 43 278.96 -0.45916 ( 99.90%) -0.54729 ( 0.10%) -0.45925 44 285.27 -0.44779 ( 99.91%) -0.54067 ( 0.09%) -0.44787 45 287.19 -0.44438 ( 99.91%) -0.53868 ( 0.09%) -0.44447 46 297.29 -0.42699 ( 99.92%) -0.52845 ( 0.08%) -0.42707 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.359E+22 28754.056 176.674 178.789 ROT 0.785E+08 888.752 2.981 39.106 INT 0.282E+30 29642.809 179.655 217.895 TR 0.231E+29 1481.254 4.968 46.004 TOT 31124.0627 184.6230 263.8996 1104.1561 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.495994E-01 0.815146E+00 0.125387E+00 0.689759E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -156.369912783506 Eh :: ::.................................................:: :: total energy -157.059671739484 Eh :: :: zero point energy 0.765546840808 Eh :: :: G(RRHO) w/o ZPVE -0.075787884830 Eh :: :: G(RRHO) contrib. 0.689758955978 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -157.059671739484 Eh | | TOTAL ENTHALPY -156.244525547694 Eh | | TOTAL FREE ENERGY -156.369912783506 Eh | | GRADIENT NORM 0.000301170531 Eh/α | | HOMO-LUMO GAP 1.091089969999 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:40.019 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 34.452 sec * cpu-time: 0 d, 0 h, 6 min, 45.752 sec * ratio c/w: 11.777 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.334 sec * cpu-time: 0 d, 0 h, 0 min, 3.970 sec * ratio c/w: 11.895 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.971 sec * cpu-time: 0 d, 0 h, 1 min, 47.585 sec * ratio c/w: 11.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 24.833 sec * cpu-time: 0 d, 0 h, 4 min, 51.454 sec * ratio c/w: 11.737 speedup