----------------------------------------------------------- | ===================== | | 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 12:35:38.684 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node318 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 11111111111211111111111222 # atoms in fragment 1/2: 93 5 fragment masses (1/2) : 747.79 31.04 CMA distance (Bohr) : 7.904 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 260 : : # atomic orbitals 259 : : # shells 151 : : # electrons 268 : : 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 -144.6491861 -0.144649E+03 0.606E+00 0.80 0.0 T 2 -141.7444513 0.290473E+01 0.801E+00 0.15 1.0 T 3 -146.0509664 -0.430652E+01 0.290E+00 0.56 1.0 T 4 -146.1200751 -0.691087E-01 0.218E+00 0.61 1.0 T 5 -146.1884592 -0.683841E-01 0.163E+00 0.33 1.0 T 6 -145.1460251 0.104243E+01 0.302E+00 0.04 1.0 T 7 -146.1761159 -0.103009E+01 0.944E-01 0.94 1.0 T 8 -146.1870395 -0.109235E-01 0.570E-01 0.67 1.0 T 9 -146.1976965 -0.106570E-01 0.417E-01 0.54 1.0 T 10 -146.1987483 -0.105181E-02 0.270E-01 0.52 1.0 T 11 -146.1991658 -0.417555E-03 0.283E-01 0.46 1.0 T 12 -146.2008083 -0.164245E-02 0.211E-01 0.38 1.0 T 13 -146.2014082 -0.599962E-03 0.188E-01 0.34 1.0 T 14 -146.2024306 -0.102236E-02 0.142E-01 0.29 1.0 T 15 -146.2037411 -0.131052E-02 0.769E-02 0.20 1.0 T 16 -146.2040462 -0.305093E-03 0.398E-02 0.17 1.0 T 17 -146.2039292 0.117034E-03 0.417E-02 0.20 1.0 T 18 -146.2040341 -0.104888E-03 0.209E-02 0.19 1.0 T 19 -146.2040641 -0.300431E-04 0.156E-02 0.17 1.0 T 20 -146.2040846 -0.205224E-04 0.376E-03 0.18 2.7 T 21 -146.2040850 -0.342990E-06 0.240E-03 0.18 4.2 T 22 -146.2040850 -0.736612E-07 0.133E-03 0.18 7.6 T 23 -146.2040847 0.364778E-06 0.189E-03 0.18 5.4 T 24 -146.2040852 -0.494143E-06 0.490E-04 0.18 20.6 T 25 -146.2040852 -0.241435E-07 0.391E-04 0.18 25.9 T *** convergence criteria satisfied after 25 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6820519 -18.5596 ... ... ... ... 128 2.0000 -0.3715937 -10.1116 129 2.0000 -0.3700429 -10.0694 130 2.0000 -0.3517573 -9.5718 131 2.0000 -0.3384482 -9.2096 132 2.0000 -0.3217296 -8.7547 133 1.9990 -0.3073260 -8.3628 134 1.9298 -0.3032677 -8.2523 (HOMO) 135 0.0557 -0.2967440 -8.0748 (LUMO) 136 0.0107 -0.2951589 -8.0317 137 0.0048 -0.2943859 -8.0106 138 -0.2632352 -7.1630 139 -0.2623635 -7.1393 ... ... ... 259 2.0058308 54.5814 ------------------------------------------------------------- HL-Gap 0.0065236 Eh 0.1775 eV Fermi-level -0.3001193 Eh -8.1667 eV SCC (total) 0 d, 0 h, 0 min, 0.366 sec SCC setup ... 0 min, 0.004 sec ( 1.041%) Dispersion ... 0 min, 0.003 sec ( 0.911%) classical contributions ... 0 min, 0.000 sec ( 0.109%) integral evaluation ... 0 min, 0.012 sec ( 3.401%) iterations ... 0 min, 0.297 sec ( 81.075%) molecular gradient ... 0 min, 0.048 sec ( 13.052%) printout ... 0 min, 0.001 sec ( 0.399%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.251352525463 Eh :: :: total w/o Gsasa/hb -144.206334598227 Eh :: :: gradient norm 0.093337816087 Eh/a0 :: :: HOMO-LUMO gap 0.177517139410 eV :: ::.................................................:: :: SCC energy -146.204085186645 Eh :: :: -> isotropic ES 0.152419082916 Eh :: :: -> anisotropic ES 0.019350478260 Eh :: :: -> anisotropic XC 0.117732850187 Eh :: :: -> dispersion -0.146915367658 Eh :: :: -> Gsolv -0.059409499314 Eh :: :: -> Gelec -0.014391572078 Eh :: :: -> Gsasa -0.049541807108 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.945421539789 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000477 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 9.9444034774764621E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010025 0.010081 0.010108 0.010229 0.010271 0.010327 0.010435 0.010458 0.010561 0.010613 0.010669 Highest eigenvalues 2.059991 2.064409 2.067285 2.126248 2.126695 2.129968 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -146.2040852 -0.146204E+03 0.155E-04 0.18 0.0 T 2 -146.2040852 0.119129E-07 0.406E-04 0.18 24.9 T 3 -146.2040852 -0.122432E-07 0.102E-04 0.18 99.3 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.047 sec * total energy : -144.2513525 Eh change -0.8222685E-09 Eh gradient norm : 0.0933392 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4049364 α lambda -0.2388609E-01 maximum displ.: 0.0899132 α in ANC's #63, #39, #154, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -146.3101478 -0.146310E+03 0.377E-01 0.12 0.0 T 2 -146.3074353 0.271253E-02 0.480E-01 0.62 1.0 T 3 -146.3149129 -0.747761E-02 0.249E-01 0.34 1.0 T 4 -146.3172461 -0.233319E-02 0.118E-01 0.23 1.0 T 5 -146.3096468 0.759931E-02 0.254E-01 0.10 1.0 T 6 -146.3176852 -0.803841E-02 0.109E-01 0.20 1.0 T 7 -146.3175021 0.183059E-03 0.530E-02 0.17 1.0 T 8 -146.3178791 -0.376978E-03 0.250E-02 0.19 1.0 T 9 -146.3178959 -0.168450E-04 0.173E-02 0.19 1.0 T 10 -146.3179165 -0.205361E-04 0.139E-02 0.19 1.0 T 11 -146.3179276 -0.111474E-04 0.901E-03 0.18 1.1 T 12 -146.3179364 -0.875519E-05 0.301E-03 0.18 3.4 T 13 -146.3179369 -0.496073E-06 0.176E-03 0.18 5.7 T 14 -146.3179371 -0.254833E-06 0.118E-03 0.18 8.6 T 15 -146.3179372 -0.869495E-07 0.509E-04 0.18 19.9 T 16 -146.3179372 -0.187675E-07 0.217E-04 0.18 46.5 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.047 sec * total energy : -144.2673257 Eh change -0.1597318E-01 Eh gradient norm : 0.0391450 Eh/α predicted -0.1390336E-01 ( -12.96%) displ. norm : 0.4461832 α lambda -0.8933705E-02 maximum displ.: 0.1642640 α in ANC's #38, #37, #26, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -146.3785259 -0.146379E+03 0.363E-01 0.10 0.0 T 2 -146.3745073 0.401865E-02 0.543E-01 0.70 1.0 T 3 -146.3843580 -0.985065E-02 0.299E-01 0.41 1.0 T 4 -146.3872338 -0.287582E-02 0.145E-01 0.28 1.0 T 5 -146.3877718 -0.538007E-03 0.117E-01 0.14 1.0 T 6 -146.3887562 -0.984441E-03 0.748E-02 0.16 1.0 T 7 -146.3889501 -0.193875E-03 0.327E-02 0.17 1.0 T 8 -146.3888317 0.118432E-03 0.365E-02 0.20 1.0 T 9 -146.3889612 -0.129544E-03 0.201E-02 0.19 1.0 T 10 -146.3889890 -0.277946E-04 0.101E-02 0.18 1.0 T 11 -146.3890004 -0.113644E-04 0.349E-03 0.18 2.9 T 12 -146.3890011 -0.721271E-06 0.163E-03 0.18 6.2 T 13 -146.3890012 -0.705208E-07 0.113E-03 0.18 9.0 T 14 -146.3890013 -0.923132E-07 0.539E-04 0.18 18.7 T 15 -146.3890013 -0.104082E-07 0.235E-04 0.18 43.0 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.048 sec * total energy : -144.2702583 Eh change -0.2932604E-02 Eh gradient norm : 0.0278683 Eh/α predicted -0.5356120E-02 ( 82.64%) displ. norm : 0.3838282 α lambda -0.5464448E-02 maximum displ.: 0.1795577 α in ANC's #39, #38, #19, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -146.3960959 -0.146396E+03 0.294E-01 0.15 0.0 T 2 -146.3912271 0.486879E-02 0.529E-01 0.40 1.0 T 3 -146.3975381 -0.631100E-02 0.157E-01 0.23 1.0 T 4 -146.3979941 -0.455998E-03 0.999E-02 0.14 1.0 T 5 -146.3977309 0.263152E-03 0.131E-01 0.26 1.0 T 6 -146.3986777 -0.946806E-03 0.495E-02 0.19 1.0 T 7 -146.3989077 -0.229993E-03 0.164E-02 0.17 1.0 T 8 -146.3989350 -0.273087E-04 0.128E-02 0.18 1.0 T 9 -146.3989384 -0.339045E-05 0.497E-03 0.18 2.0 T 10 -146.3989380 0.460831E-06 0.405E-03 0.18 2.5 T 11 -146.3989394 -0.142838E-05 0.162E-03 0.18 6.3 T 12 -146.3989396 -0.211710E-06 0.101E-03 0.18 10.0 T 13 -146.3989396 -0.117626E-07 0.439E-04 0.18 23.0 T 14 -146.3989396 -0.162560E-07 0.205E-04 0.18 49.2 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.048 sec * total energy : -144.2714225 Eh change -0.1164176E-02 Eh gradient norm : 0.0315470 Eh/α predicted -0.3134744E-02 ( 169.27%) displ. norm : 0.2702821 α lambda -0.3969319E-02 maximum displ.: 0.0735792 α in ANC's #26, #16, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -146.3722720 -0.146372E+03 0.210E-01 0.14 0.0 T 2 -146.3673953 0.487661E-02 0.281E-01 0.37 1.0 T 3 -146.3732524 -0.585705E-02 0.122E-01 0.17 1.0 T 4 -146.3732216 0.308020E-04 0.122E-01 0.14 1.0 T 5 -146.3733175 -0.959454E-04 0.646E-02 0.20 1.0 T 6 -146.3736642 -0.346683E-03 0.278E-02 0.16 1.0 T 7 -146.3737137 -0.494822E-04 0.876E-03 0.17 1.2 T 8 -146.3737156 -0.194325E-05 0.840E-03 0.18 1.2 T 9 -146.3737201 -0.442662E-05 0.425E-03 0.17 2.4 T 10 -146.3737210 -0.898331E-06 0.170E-03 0.17 5.9 T 11 -146.3737212 -0.229515E-06 0.486E-04 0.17 20.8 T 12 -146.3737212 -0.949484E-08 0.292E-04 0.17 34.6 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.048 sec * total energy : -144.2727478 Eh change -0.1325347E-02 Eh gradient norm : 0.0198604 Eh/α predicted -0.2129644E-02 ( 60.69%) displ. norm : 0.2129050 α lambda -0.1912934E-02 maximum displ.: 0.0750299 α in ANC's #15, #19, #38, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -146.3732826 -0.146373E+03 0.147E-01 0.19 0.0 T 2 -146.3653022 0.798036E-02 0.319E-01 0.11 1.0 T 3 -146.3713848 -0.608257E-02 0.155E-01 0.27 1.0 T 4 -146.3736010 -0.221618E-02 0.510E-02 0.18 1.0 T 5 -146.3734383 0.162687E-03 0.524E-02 0.16 1.0 T 6 -146.3735876 -0.149344E-03 0.215E-02 0.18 1.0 T 7 -146.3736286 -0.409365E-04 0.851E-03 0.18 1.2 T 8 -146.3736330 -0.445118E-05 0.635E-03 0.17 1.6 T 9 -146.3736342 -0.120558E-05 0.292E-03 0.17 3.5 T 10 -146.3736346 -0.369423E-06 0.784E-04 0.17 12.9 T 11 -146.3736346 -0.122287E-07 0.641E-04 0.17 15.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.048 sec * total energy : -144.2736677 Eh change -0.9198660E-03 Eh gradient norm : 0.0077289 Eh/α predicted -0.9998298E-03 ( 8.69%) displ. norm : 0.2388930 α lambda -0.6529352E-03 maximum displ.: 0.0889681 α in ANC's #11, #17, #26, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -146.3796846 -0.146380E+03 0.119E-01 0.16 0.0 T 2 -146.3771048 0.257971E-02 0.275E-01 0.27 1.0 T 3 -146.3800989 -0.299410E-02 0.537E-02 0.17 1.0 T 4 -146.3800734 0.255293E-04 0.324E-02 0.18 1.0 T 5 -146.3794966 0.576851E-03 0.646E-02 0.15 1.0 T 6 -146.3801094 -0.612834E-03 0.112E-02 0.17 1.0 T 7 -146.3801160 -0.657447E-05 0.624E-03 0.17 1.6 T 8 -146.3801199 -0.387826E-05 0.247E-03 0.17 4.1 T 9 -146.3801199 -0.537653E-07 0.224E-03 0.17 4.5 T 10 -146.3801200 -0.123574E-06 0.146E-03 0.17 6.9 T 11 -146.3801203 -0.217986E-06 0.513E-04 0.17 19.7 T 12 -146.3801203 -0.234967E-07 0.133E-04 0.17 76.1 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.047 sec * total energy : -144.2741442 Eh change -0.4765199E-03 Eh gradient norm : 0.0051102 Eh/α predicted -0.3451002E-03 ( -27.58%) displ. norm : 0.3660617 α lambda -0.5844630E-03 maximum displ.: 0.1436999 α in ANC's #11, #15, #17, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -146.3819522 -0.146382E+03 0.986E-02 0.15 0.0 T 2 -146.3787288 0.322335E-02 0.210E-01 0.29 1.0 T 3 -146.3824868 -0.375799E-02 0.552E-02 0.18 1.0 T 4 -146.3825105 -0.237312E-04 0.328E-02 0.17 1.0 T 5 -146.3824140 0.965286E-04 0.280E-02 0.16 1.0 T 6 -146.3824947 -0.807218E-04 0.188E-02 0.18 1.0 T 7 -146.3825122 -0.175000E-04 0.582E-03 0.17 1.7 T 8 -146.3825152 -0.296660E-05 0.291E-03 0.17 3.5 T 9 -146.3825150 0.251581E-06 0.198E-03 0.17 5.1 T 10 -146.3825155 -0.549470E-06 0.525E-04 0.17 19.3 T 11 -146.3825155 -0.138485E-07 0.223E-04 0.17 45.2 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.048 sec * total energy : -144.2745227 Eh change -0.3785051E-03 Eh gradient norm : 0.0039587 Eh/α predicted -0.3313966E-03 ( -12.45%) displ. norm : 0.2527707 α lambda -0.2367780E-03 maximum displ.: 0.1148055 α in ANC's #11, #17, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -146.3811873 -0.146381E+03 0.862E-02 0.16 0.0 T 2 -146.3791224 0.206492E-02 0.205E-01 0.25 1.0 T 3 -146.3813784 -0.225599E-02 0.436E-02 0.17 1.0 T 4 -146.3813780 0.438927E-06 0.311E-02 0.18 1.0 T 5 -146.3811074 0.270575E-03 0.486E-02 0.15 1.0 T 6 -146.3814258 -0.318439E-03 0.653E-03 0.17 1.5 T 7 -146.3814251 0.719335E-06 0.500E-03 0.17 2.0 T 8 -146.3814285 -0.342430E-05 0.174E-03 0.17 5.8 T 9 -146.3814284 0.105028E-06 0.193E-03 0.17 5.2 T 10 -146.3814286 -0.183379E-06 0.102E-03 0.17 9.9 T 11 -146.3814287 -0.970150E-07 0.358E-04 0.17 28.3 T 12 -146.3814287 -0.115905E-07 0.134E-04 0.17 75.5 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.048 sec * total energy : -144.2746851 Eh change -0.1624077E-03 Eh gradient norm : 0.0045099 Eh/α predicted -0.1259585E-03 ( -22.44%) displ. norm : 0.2902527 α lambda -0.2478654E-03 maximum displ.: 0.1394296 α in ANC's #15, #11, #17, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -146.3829620 -0.146383E+03 0.557E-02 0.17 0.0 T 2 -146.3826818 0.280205E-03 0.948E-02 0.19 1.0 T 3 -146.3828241 -0.142379E-03 0.396E-02 0.16 1.0 T 4 -146.3825530 0.271123E-03 0.574E-02 0.20 1.0 T 5 -146.3829691 -0.416139E-03 0.241E-02 0.18 1.0 T 6 -146.3829897 -0.205262E-04 0.444E-03 0.17 2.3 T 7 -146.3829897 -0.313592E-07 0.313E-03 0.17 3.2 T 8 -146.3829910 -0.129583E-05 0.100E-03 0.17 10.1 T 9 -146.3829910 0.493460E-07 0.725E-04 0.17 13.9 T 10 -146.3829910 -0.721789E-07 0.366E-04 0.17 27.6 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.048 sec * total energy : -144.2748232 Eh change -0.1381135E-03 Eh gradient norm : 0.0043863 Eh/α predicted -0.1343765E-03 ( -2.71%) displ. norm : 0.2095794 α lambda -0.1630991E-03 maximum displ.: 0.1109367 α in ANC's #11, #15, #21, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -146.3828741 -0.146383E+03 0.574E-02 0.17 0.0 T 2 -146.3826007 0.273377E-03 0.114E-01 0.19 1.0 T 3 -146.3827825 -0.181742E-03 0.382E-02 0.16 1.0 T 4 -146.3827984 -0.159454E-04 0.318E-02 0.19 1.0 T 5 -146.3828819 -0.834392E-04 0.156E-02 0.17 1.0 T 6 -146.3829034 -0.215447E-04 0.414E-03 0.17 2.4 T 7 -146.3829042 -0.784874E-06 0.172E-03 0.17 5.9 T 8 -146.3829041 0.478384E-07 0.120E-03 0.17 8.4 T 9 -146.3829042 -0.834038E-07 0.497E-04 0.17 20.3 T 10 -146.3829042 0.419263E-08 0.398E-04 0.17 25.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.048 sec * total energy : -144.2749267 Eh change -0.1034441E-03 Eh gradient norm : 0.0035038 Eh/α predicted -0.8513320E-04 ( -17.70%) displ. norm : 0.1587454 α lambda -0.1022831E-03 maximum displ.: 0.0790400 α in ANC's #11, #4, #15, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -146.3829481 -0.146383E+03 0.317E-02 0.17 0.0 T 2 -146.3829360 0.120752E-04 0.500E-02 0.17 1.0 T 3 -146.3829474 -0.113798E-04 0.154E-02 0.17 1.0 T 4 -146.3828760 0.714695E-04 0.255E-02 0.18 1.0 T 5 -146.3829272 -0.512338E-04 0.142E-02 0.17 1.0 T 6 -146.3829521 -0.249569E-04 0.197E-03 0.17 5.1 T 7 -146.3829522 -0.556449E-07 0.114E-03 0.17 8.9 T 8 -146.3829522 0.196354E-08 0.511E-04 0.17 19.8 T 9 -146.3829522 -0.944050E-08 0.312E-04 0.17 32.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -144.2750005 Eh change -0.7379375E-04 Eh gradient norm : 0.0026107 Eh/α predicted -0.5243066E-04 ( -28.95%) displ. norm : 0.1890975 α lambda -0.9285867E-04 maximum displ.: 0.0966136 α in ANC's #11, #4, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -146.3829165 -0.146383E+03 0.300E-02 0.17 0.0 T 2 -146.3828876 0.288566E-04 0.317E-02 0.16 1.0 T 3 -146.3828537 0.338858E-04 0.261E-02 0.18 1.0 T 4 -146.3827263 0.127398E-03 0.439E-02 0.16 1.0 T 5 -146.3829178 -0.191490E-03 0.483E-03 0.17 2.1 T 6 -146.3829196 -0.176217E-05 0.134E-03 0.17 7.6 T 7 -146.3829195 0.862251E-07 0.105E-03 0.17 9.6 T 8 -146.3829196 -0.130577E-06 0.647E-04 0.17 15.6 T 9 -146.3829196 0.871637E-09 0.464E-04 0.17 21.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -144.2750660 Eh change -0.6547193E-04 Eh gradient norm : 0.0021043 Eh/α predicted -0.4809294E-04 ( -26.54%) displ. norm : 0.1925023 α lambda -0.7016115E-04 maximum displ.: 0.0986143 α in ANC's #11, #4, #13, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -146.3824949 -0.146382E+03 0.322E-02 0.17 0.0 T 2 -146.3823905 0.104389E-03 0.468E-02 0.18 1.0 T 3 -146.3824142 -0.237487E-04 0.308E-02 0.16 1.0 T 4 -146.3823997 0.144977E-04 0.323E-02 0.19 1.0 T 5 -146.3825023 -0.102574E-03 0.620E-03 0.17 1.6 T 6 -146.3825038 -0.147017E-05 0.202E-03 0.17 5.0 T 7 -146.3825039 -0.181528E-06 0.126E-03 0.17 8.0 T 8 -146.3825041 -0.131400E-06 0.564E-04 0.17 17.9 T 9 -146.3825040 0.248221E-07 0.540E-04 0.17 18.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -144.2751200 Eh change -0.5409335E-04 Eh gradient norm : 0.0023352 Eh/α predicted -0.3638321E-04 ( -32.74%) displ. norm : 0.2284486 α lambda -0.7738310E-04 maximum displ.: 0.1112023 α in ANC's #11, #4, #13, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -146.3823646 -0.146382E+03 0.376E-02 0.17 0.0 T 2 -146.3822247 0.139929E-03 0.476E-02 0.19 1.0 T 3 -146.3821816 0.430674E-04 0.428E-02 0.16 1.0 T 4 -146.3822642 -0.825854E-04 0.395E-02 0.19 1.0 T 5 -146.3823697 -0.105559E-03 0.859E-03 0.18 1.2 T 6 -146.3823773 -0.753471E-05 0.340E-03 0.17 3.0 T 7 -146.3823769 0.386000E-06 0.249E-03 0.17 4.1 T 8 -146.3823776 -0.733202E-06 0.619E-04 0.17 16.3 T 9 -146.3823776 0.121136E-07 0.467E-04 0.17 21.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -144.2751789 Eh change -0.5882308E-04 Eh gradient norm : 0.0023481 Eh/α predicted -0.4071316E-04 ( -30.79%) displ. norm : 0.2362443 α lambda -0.6614545E-04 maximum displ.: 0.1120577 α in ANC's #4, #11, #13, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -146.3823477 -0.146382E+03 0.405E-02 0.17 0.0 T 2 -146.3822233 0.124413E-03 0.526E-02 0.18 1.0 T 3 -146.3821914 0.319236E-04 0.412E-02 0.16 1.0 T 4 -146.3821868 0.453578E-05 0.454E-02 0.19 1.0 T 5 -146.3823510 -0.164186E-03 0.950E-03 0.18 1.1 T 6 -146.3823593 -0.832274E-05 0.314E-03 0.17 3.2 T 7 -146.3823590 0.351031E-06 0.240E-03 0.17 4.2 T 8 -146.3823597 -0.720262E-06 0.671E-04 0.17 15.1 T 9 -146.3823597 -0.280238E-10 0.370E-04 0.17 27.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -144.2752278 Eh change -0.4888748E-04 Eh gradient norm : 0.0020416 Eh/α predicted -0.3492043E-04 ( -28.57%) displ. norm : 0.2116240 α lambda -0.4889624E-04 maximum displ.: 0.1044925 α in ANC's #4, #11, #13, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -146.3826950 -0.146383E+03 0.354E-02 0.17 0.0 T 2 -146.3826793 0.156589E-04 0.358E-02 0.18 1.0 T 3 -146.3826478 0.315406E-04 0.294E-02 0.16 1.0 T 4 -146.3824277 0.220028E-03 0.488E-02 0.19 1.0 T 5 -146.3826949 -0.267142E-03 0.689E-03 0.17 1.5 T 6 -146.3826982 -0.335115E-05 0.174E-03 0.17 5.8 T 7 -146.3826981 0.137359E-06 0.134E-03 0.17 7.6 T 8 -146.3826982 -0.164644E-06 0.763E-04 0.17 13.2 T 9 -146.3826983 -0.475808E-07 0.224E-04 0.17 45.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -144.2752649 Eh change -0.3715631E-04 Eh gradient norm : 0.0017296 Eh/α predicted -0.2554641E-04 ( -31.25%) displ. norm : 0.3172918 α lambda -0.4745966E-04 maximum displ.: 0.1604156 α in ANC's #4, #11, #13, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -146.3833458 -0.146383E+03 0.524E-02 0.17 0.0 T 2 -146.3832595 0.863583E-04 0.501E-02 0.16 1.0 T 3 -146.3830609 0.198622E-03 0.562E-02 0.19 1.0 T 4 -146.3829799 0.809284E-04 0.638E-02 0.15 1.0 T 5 -146.3833307 -0.350764E-03 0.144E-02 0.18 1.0 T 6 -146.3833529 -0.221996E-04 0.451E-03 0.17 2.2 T 7 -146.3833551 -0.223156E-05 0.219E-03 0.17 4.6 T 8 -146.3833552 -0.241618E-07 0.103E-03 0.17 9.8 T 9 -146.3833552 -0.470270E-07 0.397E-04 0.17 25.4 T 10 -146.3833552 -0.122493E-07 0.305E-04 0.17 33.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.048 sec * total energy : -144.2753128 Eh change -0.4788347E-04 Eh gradient norm : 0.0021433 Eh/α predicted -0.2479393E-04 ( -48.22%) displ. norm : 0.1447322 α lambda -0.3627011E-04 maximum displ.: 0.0733081 α in ANC's #4, #2, #13, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -146.3836946 -0.146384E+03 0.247E-02 0.17 0.0 T 2 -146.3835027 0.191848E-03 0.451E-02 0.16 1.0 T 3 -146.3836330 -0.130323E-03 0.268E-02 0.18 1.0 T 4 -146.3836963 -0.632348E-04 0.181E-02 0.16 1.0 T 5 -146.3837032 -0.690006E-05 0.541E-03 0.17 1.9 T 6 -146.3837045 -0.137447E-05 0.223E-03 0.17 4.5 T 7 -146.3837051 -0.553690E-06 0.749E-04 0.17 13.5 T 8 -146.3837051 -0.155408E-07 0.332E-04 0.17 30.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.048 sec * total energy : -144.2753429 Eh change -0.3008903E-04 Eh gradient norm : 0.0019272 Eh/α predicted -0.1851956E-04 ( -38.45%) displ. norm : 0.3918170 α lambda -0.6460796E-04 maximum displ.: 0.1936608 α in ANC's #4, #2, #10, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -146.3838765 -0.146384E+03 0.725E-02 0.17 0.0 T 2 -146.3796335 0.424293E-02 0.192E-01 0.12 1.0 T 3 -146.3833727 -0.373919E-02 0.838E-02 0.21 1.0 T 4 -146.3839872 -0.614512E-03 0.366E-02 0.17 1.0 T 5 -146.3839616 0.256148E-04 0.269E-02 0.16 1.0 T 6 -146.3839887 -0.270731E-04 0.103E-02 0.17 1.0 T 7 -146.3840037 -0.149836E-04 0.284E-03 0.17 3.6 T 8 -146.3840042 -0.554773E-06 0.152E-03 0.17 6.7 T 9 -146.3840043 -0.927110E-07 0.113E-03 0.17 8.9 T 10 -146.3840044 -0.452205E-07 0.497E-04 0.17 20.3 T 11 -146.3840044 -0.109200E-07 0.202E-04 0.17 50.1 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.048 sec * total energy : -144.2753958 Eh change -0.5286919E-04 Eh gradient norm : 0.0021138 Eh/α predicted -0.3451032E-04 ( -34.73%) displ. norm : 0.1003007 α lambda -0.1997969E-04 maximum displ.: 0.0520162 α in ANC's #4, #2, #1, ... * RMSD in coord.: 0.3358585 α energy gain -0.2404323E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9329233553673429E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010033 0.010098 0.010168 0.010241 0.010395 0.010433 0.010500 0.010568 0.010627 0.010754 0.010805 Highest eigenvalues 2.155828 2.160135 2.203708 2.244012 2.245020 2.251288 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -146.3837144 -0.146384E+03 0.190E-02 0.17 0.0 T 2 -146.3835995 0.114852E-03 0.412E-02 0.16 1.0 T 3 -146.3836799 -0.803563E-04 0.198E-02 0.18 1.0 T 4 -146.3837143 -0.343733E-04 0.108E-02 0.16 1.0 T 5 -146.3837172 -0.299064E-05 0.499E-03 0.17 2.0 T 6 -146.3837207 -0.341929E-05 0.110E-03 0.17 9.2 T 7 -146.3837207 -0.670494E-07 0.490E-04 0.17 20.6 T 8 -146.3837207 -0.728005E-08 0.419E-04 0.17 24.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.048 sec * total energy : -144.2754126 Eh change -0.1688779E-04 Eh gradient norm : 0.0015774 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0427872 α lambda -0.1457663E-04 maximum displ.: 0.0166728 α in ANC's #11, #27, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -146.3840052 -0.146384E+03 0.239E-02 0.17 0.0 T 2 -146.3833593 0.645916E-03 0.770E-02 0.14 1.0 T 3 -146.3839328 -0.573484E-03 0.318E-02 0.18 1.0 T 4 -146.3840260 -0.931962E-04 0.543E-03 0.17 1.9 T 5 -146.3840257 0.239572E-06 0.458E-03 0.17 2.2 T 6 -146.3840277 -0.197135E-05 0.136E-03 0.17 7.4 T 7 -146.3840278 -0.645660E-07 0.849E-04 0.17 11.9 T 8 -146.3840278 -0.119880E-07 0.607E-04 0.17 16.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.048 sec * total energy : -144.2754292 Eh change -0.1652166E-04 Eh gradient norm : 0.0007417 Eh/α predicted -0.7300085E-05 ( -55.82%) displ. norm : 0.1374393 α lambda -0.3298929E-04 maximum displ.: 0.0487912 α in ANC's #11, #27, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -146.3843012 -0.146384E+03 0.291E-02 0.17 0.0 T 2 -146.3841188 0.182401E-03 0.464E-02 0.15 1.0 T 3 -146.3841935 -0.746221E-04 0.323E-02 0.18 1.0 T 4 -146.3842832 -0.897731E-04 0.246E-02 0.16 1.0 T 5 -146.3843096 -0.263354E-04 0.887E-03 0.17 1.1 T 6 -146.3843118 -0.221228E-05 0.459E-03 0.17 2.2 T 7 -146.3843141 -0.228704E-05 0.103E-03 0.17 9.8 T 8 -146.3843141 -0.172964E-07 0.832E-04 0.17 12.1 T 9 -146.3843141 -0.958127E-08 0.404E-04 0.17 25.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.048 sec * total energy : -144.2754188 Eh change 0.1034082E-04 Eh gradient norm : 0.0043770 Eh/α predicted -0.1664308E-04 (-260.95%) displ. norm : 0.0802171 α lambda -0.6741013E-04 maximum displ.: 0.0287534 α in ANC's #11, #1, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -146.3840266 -0.146384E+03 0.232E-02 0.16 0.0 T 2 -146.3839280 0.985707E-04 0.476E-02 0.18 1.0 T 3 -146.3839983 -0.702832E-04 0.188E-02 0.16 1.0 T 4 -146.3840089 -0.105819E-04 0.173E-02 0.17 1.0 T 5 -146.3840344 -0.255047E-04 0.663E-03 0.17 1.5 T 6 -146.3840357 -0.131911E-05 0.193E-03 0.17 5.2 T 7 -146.3840358 -0.795574E-07 0.933E-04 0.17 10.8 T 8 -146.3840358 -0.143343E-07 0.704E-04 0.17 14.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.048 sec * total energy : -144.2754492 Eh change -0.3036169E-04 Eh gradient norm : 0.0026479 Eh/α predicted -0.3392496E-04 ( 11.74%) displ. norm : 0.0374001 α lambda -0.2659786E-04 maximum displ.: 0.0179076 α in ANC's #27, #40, #22, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -146.3838376 -0.146384E+03 0.241E-02 0.17 0.0 T 2 -146.3831062 0.731322E-03 0.769E-02 0.14 1.0 T 3 -146.3837667 -0.660504E-03 0.331E-02 0.18 1.0 T 4 -146.3838584 -0.916681E-04 0.859E-03 0.17 1.2 T 5 -146.3838626 -0.416643E-05 0.635E-03 0.17 1.6 T 6 -146.3838644 -0.178884E-05 0.205E-03 0.17 4.9 T 7 -146.3838647 -0.305771E-06 0.650E-04 0.17 15.5 T 8 -146.3838647 -0.213688E-07 0.406E-04 0.17 24.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -144.2754632 Eh change -0.1401242E-04 Eh gradient norm : 0.0011627 Eh/α predicted -0.1331791E-04 ( -4.96%) displ. norm : 0.0381434 α lambda -0.8484444E-05 maximum displ.: 0.0143732 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -146.3839428 -0.146384E+03 0.936E-03 0.16 0.0 T 2 -146.3839073 0.355658E-04 0.173E-02 0.18 1.0 T 3 -146.3839303 -0.230753E-04 0.116E-02 0.16 1.0 T 4 -146.3839447 -0.143050E-04 0.522E-03 0.17 1.9 T 5 -146.3839448 -0.156297E-06 0.130E-03 0.17 7.7 T 6 -146.3839449 -0.793865E-07 0.895E-04 0.17 11.3 T 7 -146.3839449 -0.207165E-07 0.326E-04 0.17 31.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.048 sec * total energy : -144.2754718 Eh change -0.8568548E-05 Eh gradient norm : 0.0007610 Eh/α predicted -0.4246421E-05 ( -50.44%) displ. norm : 0.1245982 α lambda -0.1435352E-04 maximum displ.: 0.0507385 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -146.3839609 -0.146384E+03 0.202E-02 0.17 0.0 T 2 -146.3838858 0.750315E-04 0.316E-02 0.16 1.0 T 3 -146.3839120 -0.261947E-04 0.226E-02 0.18 1.0 T 4 -146.3839413 -0.292844E-04 0.166E-02 0.16 1.0 T 5 -146.3839641 -0.227626E-04 0.542E-03 0.17 1.9 T 6 -146.3839672 -0.310675E-05 0.223E-03 0.17 4.5 T 7 -146.3839674 -0.251602E-06 0.107E-03 0.17 9.4 T 8 -146.3839674 0.924689E-08 0.453E-04 0.17 22.3 T 9 -146.3839674 -0.143849E-07 0.216E-04 0.17 46.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.048 sec * total energy : -144.2754872 Eh change -0.1542601E-04 Eh gradient norm : 0.0009789 Eh/α predicted -0.7226337E-05 ( -53.15%) displ. norm : 0.1825474 α lambda -0.1327059E-04 maximum displ.: 0.0753260 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -146.3836506 -0.146384E+03 0.276E-02 0.17 0.0 T 2 -146.3835074 0.143238E-03 0.453E-02 0.16 1.0 T 3 -146.3835703 -0.628770E-04 0.298E-02 0.18 1.0 T 4 -146.3836171 -0.468355E-04 0.250E-02 0.16 1.0 T 5 -146.3836493 -0.322114E-04 0.974E-03 0.17 1.0 T 6 -146.3836604 -0.110924E-04 0.207E-03 0.17 4.9 T 7 -146.3836607 -0.284626E-06 0.780E-04 0.17 12.9 T 8 -146.3836607 0.277022E-07 0.683E-04 0.17 14.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -144.2755006 Eh change -0.1342435E-04 Eh gradient norm : 0.0008953 Eh/α predicted -0.6734553E-05 ( -49.83%) displ. norm : 0.1303860 α lambda -0.7846861E-05 maximum displ.: 0.0577683 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -146.3838523 -0.146384E+03 0.248E-02 0.17 0.0 T 2 -146.3833478 0.504514E-03 0.679E-02 0.14 1.0 T 3 -146.3837835 -0.435641E-03 0.298E-02 0.18 1.0 T 4 -146.3838714 -0.878879E-04 0.989E-03 0.17 1.0 T 5 -146.3838698 0.153280E-05 0.461E-03 0.16 2.2 T 6 -146.3838709 -0.111409E-05 0.246E-03 0.17 4.1 T 7 -146.3838717 -0.809134E-06 0.640E-04 0.17 15.8 T 8 -146.3838718 -0.152513E-07 0.396E-04 0.17 25.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.048 sec * total energy : -144.2755093 Eh change -0.8643089E-05 Eh gradient norm : 0.0007060 Eh/α predicted -0.3953948E-05 ( -54.25%) displ. norm : 0.1200024 α lambda -0.7978556E-05 maximum displ.: 0.0561246 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -146.3842465 -0.146384E+03 0.145E-02 0.16 0.0 T 2 -146.3842311 0.154230E-04 0.154E-02 0.16 1.0 T 3 -146.3842035 0.275894E-04 0.188E-02 0.17 1.0 T 4 -146.3842378 -0.342542E-04 0.138E-02 0.16 1.0 T 5 -146.3842473 -0.952204E-05 0.301E-03 0.17 3.4 T 6 -146.3842478 -0.558034E-06 0.128E-03 0.17 7.9 T 7 -146.3842479 -0.111513E-06 0.422E-04 0.16 23.9 T 8 -146.3842480 -0.125655E-08 0.233E-04 0.16 43.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.048 sec * total energy : -144.2755186 Eh change -0.9311681E-05 Eh gradient norm : 0.0004897 Eh/α predicted -0.4018757E-05 ( -56.84%) displ. norm : 0.1407402 α lambda -0.9491299E-05 maximum displ.: 0.0677461 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -146.3842422 -0.146384E+03 0.164E-02 0.17 0.0 T 2 -146.3842082 0.339650E-04 0.220E-02 0.16 1.0 T 3 -146.3841959 0.123076E-04 0.200E-02 0.17 1.0 T 4 -146.3842334 -0.375364E-04 0.137E-02 0.16 1.0 T 5 -146.3842442 -0.108035E-04 0.299E-03 0.16 3.4 T 6 -146.3842442 -0.108931E-07 0.146E-03 0.16 6.9 T 7 -146.3842444 -0.211625E-06 0.454E-04 0.16 22.3 T 8 -146.3842444 -0.297635E-08 0.233E-04 0.16 43.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.048 sec * total energy : -144.2755292 Eh change -0.1058248E-04 Eh gradient norm : 0.0006658 Eh/α predicted -0.4789862E-05 ( -54.74%) displ. norm : 0.1351086 α lambda -0.7928646E-05 maximum displ.: 0.0667361 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -146.3841780 -0.146384E+03 0.141E-02 0.16 0.0 T 2 -146.3841739 0.404243E-05 0.135E-02 0.16 1.0 T 3 -146.3841662 0.778140E-05 0.127E-02 0.17 1.0 T 4 -146.3841248 0.413457E-04 0.214E-02 0.16 1.0 T 5 -146.3841756 -0.508130E-04 0.681E-03 0.17 1.5 T 6 -146.3841789 -0.325548E-05 0.789E-04 0.16 12.8 T 7 -146.3841789 -0.375241E-07 0.446E-04 0.16 22.6 T 8 -146.3841789 -0.217477E-08 0.247E-04 0.16 41.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.048 sec * total energy : -144.2755381 Eh change -0.8914084E-05 Eh gradient norm : 0.0006889 Eh/α predicted -0.3997854E-05 ( -55.15%) displ. norm : 0.1303095 α lambda -0.7178764E-05 maximum displ.: 0.0665737 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -146.3842405 -0.146384E+03 0.130E-02 0.16 0.0 T 2 -146.3842386 0.181901E-05 0.936E-03 0.16 1.1 T 3 -146.3842148 0.238683E-04 0.166E-02 0.17 1.0 T 4 -146.3842119 0.289301E-05 0.159E-02 0.16 1.0 T 5 -146.3842402 -0.282945E-04 0.380E-03 0.16 2.7 T 6 -146.3842409 -0.733000E-06 0.649E-04 0.16 15.6 T 7 -146.3842409 -0.304540E-07 0.318E-04 0.16 31.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -144.2755465 Eh change -0.8401573E-05 Eh gradient norm : 0.0006152 Eh/α predicted -0.3620051E-05 ( -56.91%) displ. norm : 0.1489449 α lambda -0.8139376E-05 maximum displ.: 0.0784285 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -146.3840468 -0.146384E+03 0.167E-02 0.16 0.0 T 2 -146.3839896 0.571805E-04 0.236E-02 0.16 1.0 T 3 -146.3839874 0.212293E-05 0.224E-02 0.17 1.0 T 4 -146.3840472 -0.597726E-04 0.121E-02 0.16 1.0 T 5 -146.3840494 -0.214297E-05 0.459E-03 0.16 2.2 T 6 -146.3840494 -0.153815E-07 0.118E-03 0.16 8.6 T 7 -146.3840495 -0.150845E-06 0.513E-04 0.16 19.7 T 8 -146.3840495 0.127901E-08 0.256E-04 0.16 39.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -144.2755557 Eh change -0.9252822E-05 Eh gradient norm : 0.0004389 Eh/α predicted -0.4110892E-05 ( -55.57%) displ. norm : 0.1610409 α lambda -0.7889401E-05 maximum displ.: 0.0871761 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -146.3839419 -0.146384E+03 0.176E-02 0.16 0.0 T 2 -146.3839204 0.214347E-04 0.169E-02 0.16 1.0 T 3 -146.3838488 0.716258E-04 0.267E-02 0.18 1.0 T 4 -146.3839353 -0.865039E-04 0.141E-02 0.16 1.0 T 5 -146.3839430 -0.768252E-05 0.395E-03 0.16 2.6 T 6 -146.3839433 -0.290075E-06 0.146E-03 0.16 6.9 T 7 -146.3839435 -0.208693E-06 0.664E-04 0.16 15.2 T 8 -146.3839435 -0.630004E-08 0.268E-04 0.16 37.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -144.2755644 Eh change -0.8632488E-05 Eh gradient norm : 0.0005117 Eh/α predicted -0.3994004E-05 ( -53.73%) displ. norm : 0.1559034 α lambda -0.6860300E-05 maximum displ.: 0.0865994 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -146.3840102 -0.146384E+03 0.196E-02 0.16 0.0 T 2 -146.3839134 0.968168E-04 0.318E-02 0.15 1.0 T 3 -146.3839427 -0.293807E-04 0.249E-02 0.17 1.0 T 4 -146.3840106 -0.678300E-04 0.134E-02 0.16 1.0 T 5 -146.3840127 -0.210807E-05 0.577E-03 0.16 1.7 T 6 -146.3840146 -0.195929E-05 0.117E-03 0.16 8.6 T 7 -146.3840148 -0.151681E-06 0.424E-04 0.16 23.8 T 8 -146.3840148 0.154236E-08 0.397E-04 0.16 25.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.047 sec * total energy : -144.2755720 Eh change -0.7683991E-05 Eh gradient norm : 0.0006038 Eh/α predicted -0.3471422E-05 ( -54.82%) displ. norm : 0.1578739 α lambda -0.6702248E-05 maximum displ.: 0.0893624 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -146.3840631 -0.146384E+03 0.193E-02 0.16 0.0 T 2 -146.3840344 0.286793E-04 0.217E-02 0.16 1.0 T 3 -146.3839929 0.415353E-04 0.245E-02 0.17 1.0 T 4 -146.3840450 -0.521024E-04 0.180E-02 0.16 1.0 T 5 -146.3840621 -0.171542E-04 0.636E-03 0.16 1.6 T 6 -146.3840650 -0.288195E-05 0.111E-03 0.16 9.1 T 7 -146.3840651 -0.798340E-07 0.541E-04 0.16 18.7 T 8 -146.3840651 -0.177077E-07 0.499E-04 0.16 20.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.048 sec * total energy : -144.2755796 Eh change -0.7541547E-05 Eh gradient norm : 0.0005962 Eh/α predicted -0.3393252E-05 ( -55.01%) displ. norm : 0.1357576 α lambda -0.5382186E-05 maximum displ.: 0.0792124 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -146.3841986 -0.146384E+03 0.181E-02 0.16 0.0 T 2 -146.3841957 0.288157E-05 0.192E-02 0.16 1.0 T 3 -146.3841927 0.303365E-05 0.121E-02 0.17 1.0 T 4 -146.3841005 0.922300E-04 0.278E-02 0.15 1.0 T 5 -146.3841939 -0.934598E-04 0.722E-03 0.17 1.4 T 6 -146.3841994 -0.552999E-05 0.916E-04 0.16 11.0 T 7 -146.3841995 -0.538763E-07 0.449E-04 0.16 22.5 T 8 -146.3841995 -0.700604E-08 0.510E-04 0.16 19.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -144.2755853 Eh change -0.5694889E-05 Eh gradient norm : 0.0003717 Eh/α predicted -0.2715056E-05 ( -52.32%) displ. norm : 0.0776711 α lambda -0.2671101E-05 maximum displ.: 0.0483659 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -146.3843964 -0.146384E+03 0.102E-02 0.16 0.0 T 2 -146.3843841 0.123397E-04 0.136E-02 0.17 1.0 T 3 -146.3843780 0.607261E-05 0.126E-02 0.16 1.0 T 4 -146.3843856 -0.756501E-05 0.112E-02 0.17 1.0 T 5 -146.3843969 -0.113615E-04 0.227E-03 0.16 4.4 T 6 -146.3843971 -0.162541E-06 0.497E-04 0.16 20.3 T 7 -146.3843971 -0.181095E-07 0.219E-04 0.16 46.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -144.2755881 Eh change -0.2829246E-05 Eh gradient norm : 0.0002613 Eh/α predicted -0.1341041E-05 ( -52.60%) displ. norm : 0.0351886 α lambda -0.1375661E-05 maximum displ.: 0.0243704 α in ANC's #1, #6, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 39 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0242356 Eh -15.2081 kcal/mol total RMSD : 0.4566783 a0 0.2417 Å total power (kW/mol): -1.6315513 (step) -8.7325 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.287 sec optimizer setup ... 0 min, 0.001 sec ( 0.019%) model hessian ... 0 min, 0.372 sec ( 5.112%) ANC generation ... 0 min, 0.020 sec ( 0.270%) coordinate transformation ... 0 min, 0.003 sec ( 0.038%) single point calculation ... 0 min, 6.840 sec ( 93.864%) optimization log ... 0 min, 0.019 sec ( 0.264%) hessian update ... 0 min, 0.003 sec ( 0.044%) rational function ... 0 min, 0.017 sec ( 0.230%) ================ final structure: ================ 98 xtb: 6.5.1 (b24c23e) N -3.45297721918383 1.62401139671227 4.69293284449040 Mo -3.60367418061366 3.71911519737634 4.47133138591661 N -4.92837482274685 3.59551910439726 5.94091651790976 C -4.37519309763471 3.42337012512022 7.26466517329161 C -3.07414562531507 2.61090324674701 7.19740817036069 N -2.19548376070360 3.12669230934985 6.13584210580487 C -1.31130395812729 2.07418619328589 5.62644666333844 C -2.11175153102769 1.13528803340303 4.69658978833688 C -1.40461025470531 4.27645494890987 6.59444726697456 C -1.50392627687158 5.34975555241197 5.49523095573275 N -2.89980102324472 5.44476919352279 5.15935720487054 H -1.66835028796563 1.14272275914687 3.68264075059383 H -2.07211188390009 0.09654980897194 5.06319587709659 H -0.51975595882391 2.55646919752159 5.04971378934716 H -0.85987319821868 1.52234666132748 6.46045882416287 H -1.07858688979781 6.29540790979829 5.85080558637785 H -0.95058432298161 5.02167583210448 4.60902285112308 H -1.85421025512370 4.68097686910964 7.50421960887176 H -0.37108331791711 3.99034045201847 6.81202356729321 H -5.07322013708113 2.88258688238967 7.92398179810836 H -4.17677088346277 4.39779147377671 7.74068499161725 H -3.33787599229972 1.58422110487485 6.94004463828697 H -2.55360739975724 2.62005532926752 8.16389246426045 C -4.25042346349485 1.48383803545631 3.55942366923651 C -5.41208724540117 0.50469940274816 3.75891782984580 C -6.47766495300162 0.60557157266917 2.66152015238161 C -5.87225185971270 0.41826274208106 1.30356497406344 N -5.60443142214103 1.51817410540172 0.62493711774479 C -5.02048470646069 1.39252807339568 -0.57012582508581 N -4.66340985251253 0.28891799958311 -1.16012685175866 C -4.93079473874875 -0.86659503182443 -0.50522106516774 C -4.57825702049675 -2.09052577874706 -1.10410733443535 C -4.84607442209830 -3.26913165986977 -0.45939987350790 C -5.47048369954412 -3.26946695675049 0.79626030023836 C -5.82303606367672 -2.09370036289739 1.40432661695652 C -5.56037712172402 -0.86173269251452 0.77226039111407 C -3.58704727422493 6.42646884490600 5.96253712894320 C -3.31699851771898 7.88307364876061 5.53404832404703 C -3.66074411061680 8.12163328054881 4.05838110508854 C -5.09282837208707 7.75692039273989 3.83917440620580 N -5.98004386640059 8.62980377017199 4.28486372078046 C -7.26913194850414 8.30704033922886 4.21458067177283 N -7.78078225060658 7.20872499442949 3.73237574824779 C -6.91047954403943 6.30640790527760 3.22304588220204 C -7.42670888594897 5.15632218792597 2.59310614068572 C -6.57435576986633 4.26520657846032 1.99878345265510 C -5.18498374707173 4.47003919603909 2.02679774718587 C -4.63586492124658 5.56998623268420 2.66608992003208 C -5.50351743049844 6.52677030037779 3.26194906842481 C -6.34441631758598 3.39914421467816 5.89312565797347 C -7.17552030342166 4.59252268106413 6.41931177512142 C -8.54997784466494 4.18766409629109 6.94705477530534 C -9.44587720041959 3.50398654289084 5.95806229331557 N -9.03918864561157 3.36705754458092 4.71771263452024 C -9.84446949796284 2.73359088512781 3.85690615466011 N -11.00915797713092 2.21293699621577 4.09956854338593 C -11.47914065536862 2.34155128929594 5.36365922345490 C -12.74201086566011 1.80517599115535 5.68291602620207 C -13.23345457539044 1.92776182817467 6.95354167559074 C -12.48995818296918 2.58696108328211 7.94496836421017 C -11.25926161038122 3.11555746636498 7.66248468682979 C -10.71945521550975 3.00504429693921 6.36540728657787 H -3.68975288958182 1.22688203591285 2.63538045566812 H -4.69257620581864 2.54121510795830 3.44035310859860 H -5.87145842318803 0.71006036275629 4.72754171137083 H -4.99201182660564 -0.50477161316371 3.78301131420672 H -7.25398355479439 -0.14098224556278 2.83611928518559 H -6.93183191051166 1.59658115758050 2.70693853634810 H -4.81982373785106 2.32006016851400 -1.09479616674597 H -4.10360910268959 -2.06235221782191 -2.07232385769017 H -4.57956163180142 -4.20925615596254 -0.91874029253131 H -5.67611078337884 -4.21059651514245 1.28406991180331 H -6.30819702324482 -2.10632050890527 2.36782480600524 H -4.66220258046406 6.23311146688068 5.88584048571879 H -3.30767905612124 6.35464029019870 7.02918707064470 H -2.26752388082488 8.13369475322945 5.69346437172507 H -3.92669744558421 8.54419144229546 6.15272151120121 H -3.52859268846777 9.18096613341746 3.83275615608716 H -2.99572856944461 7.52784842366364 3.43512487497369 H -7.96442794098928 9.04057816376370 4.60676837596670 H -8.49724294512057 5.03702377469755 2.56151071469324 H -6.95425063512545 3.41772857229501 1.44721334100453 H -4.56018798577188 3.82685875946389 1.41721305321771 H -3.60247568378500 5.82964115583023 2.48058409549369 H -6.62939511375263 2.50696944163038 6.48540663771768 H -6.64537138989571 3.22220880504661 4.85466253785542 H -6.62901428232618 5.06802400295742 7.23768222589283 H -7.29368343501403 5.32297888370752 5.61909433086611 H -8.42496286202109 3.52155671930369 7.80648379396376 H -9.06859592040116 5.08447420877084 7.30138904053521 H -9.46737170227158 2.64062670349067 2.84454611063703 H -13.29334557595990 1.30778549480299 4.90042744155414 H -14.20137556311581 1.51867237140183 7.20207007253345 H -12.89883763796297 2.67514821557354 8.94048864458526 H -10.69861795301545 3.62322773564236 8.43173908651585 N -2.42305799650906 3.67547710488771 3.13987483127469 N -1.65359494281957 3.76434979350856 2.18816257619197 H -1.49842974635579 2.91091038945827 1.63509646771454 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.1122 N1-C8=1.4275 N1-C24=1.3930 Mo2-N1=2.1122 Mo2-N3=1.9824 Mo2-N6=2.2593 Mo2-C10=2.8489 Mo2-N11=1.9866 Mo2-C24=2.4993 Mo2-C48=2.7839 Mo2-H64=1.9068 Mo2-N96=1.7800 N3-Mo2=1.9824 N3-C4=1.4450 N3-C50=1.4304 C4-N3=1.4450 C4-C5=1.5354 C4-H20=1.1020 C4-H21=1.1025 C5-C4=1.5354 C5-N6=1.4714 C5-H22=1.0908 C5-H23=1.0978 N6-Mo2=2.2593 N6-C5=1.4714 N6-C7=1.4660 N6-C9=1.4689 C7-N6=1.4660 C7-C8=1.5450 C7-H14=1.0917 C7-H15=1.0972 C8-N1=1.4275 C8-C7=1.5450 C8-H12=1.1067 C8-H13=1.1022 C9-N6=1.4689 C9-C10=1.5395 C9-H18=1.0925 C9-H19=1.0942 C10-Mo2=2.8489 C10-C9=1.5395 C10-N11=1.4389 C10-H16=1.0962 C10-H17=1.0951 N11-Mo2=1.9866 N11-C10=1.4389 N11-C37=1.4426 H12-C8=1.1067 H13-C8=1.1022 H14-C7=1.0917 H15-C7=1.0972 H16-C10=1.0962 H17-C10=1.0951 H18-C9=1.0925 H19-C9=1.0942 H20-C4=1.1020 H21-C4=1.1025 H22-C5=1.0908 H23-C5=1.0978 C24-N1=1.3930 C24-Mo2=2.4993 C24-C25=1.5323 C24-H63=1.1110 C24-H64=1.1523 C25-C24=1.5323 C25-C26=1.5329 C25-H65=1.0915 C25-H66=1.0937 C26-C25=1.5329 C26-C27=1.4986 C26-H67=1.0911 C26-H68=1.0911 C27-C26=1.4986 C27-N28=1.3199 C27-C36=1.4205 N28-C27=1.3199 N28-C29=1.3360 C29-N28=1.3360 C29-N30=1.3014 C29-H69=1.0844 N30-C29=1.3014 N30-C31=1.3548 C31-N30=1.3548 C31-C32=1.4075 C31-C36=1.4242 C32-C31=1.4075 C32-C33=1.3698 C32-H70=1.0787 C33-C32=1.3698 C33-C34=1.4023 C33-H71=1.0797 C34-C33=1.4023 C34-C35=1.3698 C34-H72=1.0798 C35-C34=1.3698 C35-C36=1.4093 C35-H73=1.0788 C36-C27=1.4205 C36-C31=1.4242 C36-C35=1.4093 C37-N11=1.4426 C37-C38=1.5422 C37-H74=1.0951 C37-H75=1.1050 C38-C37=1.5422 C38-C39=1.5338 C38-H76=1.0907 C38-H77=1.0916 C39-C38=1.5338 C39-C40=1.4940 C39-H78=1.0911 C39-H79=1.0878 C40-C39=1.4940 C40-N41=1.3220 C40-C49=1.4196 N41-C40=1.3220 N41-C42=1.3307 C42-N41=1.3307 C42-N43=1.3041 C42-H80=1.0841 N43-C42=1.3041 N43-C44=1.3532 C44-N43=1.3532 C44-C45=1.4093 C44-C49=1.4246 C45-C44=1.4093 C45-C46=1.3689 C45-H81=1.0776 C46-C45=1.3689 C46-C47=1.4047 C46-H82=1.0802 C47-C46=1.4047 C47-C48=1.3857 C47-H83=1.0843 C48-Mo2=2.7839 C48-C47=1.3857 C48-C49=1.4224 C48-H84=1.0815 C49-C40=1.4196 C49-C44=1.4246 C49-C48=1.4224 C50-N3=1.4304 C50-C51=1.5465 C50-H85=1.1081 C50-H86=1.0956 C51-C50=1.5465 C51-C52=1.5269 C51-H87=1.0929 C51-H88=1.0899 C52-C51=1.5269 C52-C53=1.4994 C52-H89=1.0945 C52-H90=1.0949 C53-C52=1.4994 C53-N54=1.3125 C53-C62=1.4272 N54-C53=1.3125 N54-C55=1.3382 C55-N54=1.3382 C55-N56=1.2986 C55-H91=1.0843 N56-C55=1.2986 N56-C57=1.3548 C57-N56=1.3548 C57-C58=1.4087 C57-C62=1.4216 C58-C57=1.4087 C58-C59=1.3679 C58-H92=1.0787 C59-C58=1.3679 C59-C60=1.4037 C59-H93=1.0798 C60-C59=1.4037 C60-C61=1.3689 C60-H94=1.0798 C61-C60=1.3689 C61-C62=1.4093 C61-H95=1.0788 C62-C53=1.4272 C62-C57=1.4216 C62-C61=1.4093 H63-C24=1.1110 H64-Mo2=1.9068 H64-C24=1.1523 H65-C25=1.0915 H66-C25=1.0937 H67-C26=1.0911 H68-C26=1.0911 H69-C29=1.0844 H70-C32=1.0787 H71-C33=1.0797 H72-C34=1.0798 H73-C35=1.0788 H74-C37=1.0951 H75-C37=1.1050 H76-C38=1.0907 H77-C38=1.0916 H78-C39=1.0911 H79-C39=1.0878 H80-C42=1.0841 H81-C45=1.0776 H82-C46=1.0802 H83-C47=1.0843 H84-C48=1.0815 H85-C50=1.1081 H86-C50=1.0956 H87-C51=1.0929 H88-C51=1.0899 H89-C52=1.0945 H90-C52=1.0949 H91-C55=1.0843 H92-C58=1.0787 H93-C59=1.0798 H94-C60=1.0798 H95-C61=1.0788 N96-Mo2=1.7800 N96-N97=1.2271 N97-N96=1.2271 N97-H98=1.0287 H98-N97=1.0287 C H Rav=1.0922 sigma=0.0126 Rmin=1.0776 Rmax=1.1523 45 C C Rav=1.4476 sigma=0.0633 Rmin=1.3679 Rmax=1.5465 33 N H Rav=1.0287 sigma=0.0000 Rmin=1.0287 Rmax=1.0287 1 N C Rav=1.3767 sigma=0.0610 Rmin=1.2986 Rmax=1.4714 21 N N Rav=1.2271 sigma=0.0000 Rmin=1.2271 Rmax=1.2271 1 Mo H Rav=1.9068 sigma=0.0000 Rmin=1.9068 Rmax=1.9068 1 Mo C Rav=2.7107 sigma=0.1518 Rmin=2.4993 Rmax=2.8489 3 Mo N Rav=2.0241 sigma=0.1586 Rmin=1.7800 Rmax=2.2593 5 selected bond angles (degree) -------------------- C8-N1-Mo2=114.01 C24-N1-Mo2= 88.49 C24-N1-C8=120.37 N3-Mo2-N1= 84.72 N6-Mo2-N1= 67.55 N6-Mo2-N3= 81.60 C10-Mo2-N1=118.52 C10-Mo2-N3=105.18 C10-Mo2-N6= 54.97 N11-Mo2-N1=143.13 N11-Mo2-N3= 91.96 N11-Mo2-N6= 75.63 N11-Mo2-C10= 28.02 C24-Mo2-N1= 33.86 C24-Mo2-N3= 92.40 C24-Mo2-N6=101.28 C24-Mo2-C10=146.49 C24-Mo2-N11=174.23 C48-Mo2-N1=138.94 C48-Mo2-N3=105.93 C48-Mo2-N6=152.03 C48-Mo2-C10= 97.23 C48-Mo2-N11= 77.20 C48-Mo2-C24=105.19 H64-Mo2-N1= 58.99 H64-Mo2-N3= 88.89 H64-Mo2-N6=126.32 H64-Mo2-C10=165.64 H64-Mo2-N11=157.84 H64-Mo2-C24= 26.17 H64-Mo2-C48= 81.28 N96-Mo2-N1= 90.39 N96-Mo2-N3=175.00 N96-Mo2-N6= 97.54 N96-Mo2-C10= 78.11 N96-Mo2-N11= 92.60 N96-Mo2-C24= 82.92 N96-Mo2-C48= 77.12 N96-Mo2-H64= 87.66 C4-N3-Mo2=115.51 C50-N3-Mo2=130.19 C50-N3-C4=113.16 C5-C4-N3=110.32 H20-C4-N3=111.35 H20-C4-C5=107.65 H21-C4-N3=111.05 H21-C4-C5=109.52 H21-C4-H20=106.82 N6-C5-C4=110.62 H22-C5-C4=107.67 H22-C5-N6=107.70 H23-C5-C4=111.03 H23-C5-N6=110.43 H23-C5-H22=109.28 C5-N6-Mo2=104.55 C7-N6-Mo2=107.95 C7-N6-C5=111.05 C9-N6-Mo2=111.12 C9-N6-C5=111.76 C9-N6-C7=110.23 C8-C7-N6=109.45 H14-C7-N6=107.68 H14-C7-C8=109.04 H15-C7-N6=110.19 H15-C7-C8=111.41 H15-C7-H14=108.99 C7-C8-N1=106.28 H12-C8-N1=111.83 H12-C8-C7=109.86 H13-C8-N1=110.93 H13-C8-C7=110.73 H13-C8-H12=107.26 C10-C9-N6=106.74 H18-C9-N6=109.16 H18-C9-C10=108.05 H19-C9-N6=111.47 H19-C9-C10=112.66 H19-C9-H18=108.66 C9-C10-Mo2= 84.56 N11-C10-Mo2= 40.44 N11-C10-C9=105.98 H16-C10-Mo2=153.68 H16-C10-C9=110.17 H16-C10-N11=113.28 H17-C10-Mo2= 84.84 H17-C10-C9=109.65 H17-C10-N11=108.73 H17-C10-H16=108.96 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=225.10 N3-Mo2-N1-C24=102.30 N6-Mo2-N1-C8=308.18 N6-Mo2-N1-C24=185.38 C10-Mo2-N1-C8=329.52 C10-Mo2-N1-C24=206.72 N11-Mo2-N1-C8=311.32 N11-Mo2-N1-C24=188.52 C24-Mo2-N1-C8=122.81 C48-Mo2-N1-C8=116.83 C48-Mo2-N1-C24=354.02 H64-Mo2-N1-C8=133.22 H64-Mo2-N1-C24= 10.41 N96-Mo2-N1-C8= 46.18 N96-Mo2-N1-C24=283.38 C4-N3-Mo2-N1= 77.01 C4-N3-Mo2-N6= 8.97 C4-N3-Mo2-C10=318.86 C4-N3-Mo2-N11=293.81 C4-N3-Mo2-C24=110.03 C4-N3-Mo2-C48=216.57 C4-N3-Mo2-H64=135.96 C4-N3-Mo2-N96= 89.50 C50-N3-Mo2-N1=270.20 C50-N3-Mo2-N6=202.17 C50-N3-Mo2-C10=152.05 C50-N3-Mo2-N11=127.01 C50-N3-Mo2-C24=303.22 C50-N3-Mo2-C48= 49.76 C50-N3-Mo2-H64=329.16 C50-N3-Mo2-N96=282.69 C5-C4-N3-Mo2=327.70 C5-C4-N3-C50=136.77 H20-C4-N3-Mo2=208.23 H20-C4-N3-C50= 17.29 H21-C4-N3-Mo2= 89.32 H21-C4-N3-C50=258.39 N6-C5-C4-N3= 47.19 N6-C5-C4-H20=168.88 N6-C5-C4-H21=284.67 H22-C5-C4-N3=289.75 H22-C5-C4-H20= 51.44 H22-C5-C4-H21=167.23 H23-C5-C4-N3=170.17 H23-C5-C4-H20=291.86 H23-C5-C4-H21= 47.64 C5-N6-Mo2-N1=288.57 C5-N6-Mo2-N3= 16.30 C5-N6-Mo2-C10=131.55 C5-N6-Mo2-N11=110.51 C5-N6-Mo2-C24=285.52 C5-N6-Mo2-C48=124.57 C5-N6-Mo2-H64=293.92 C5-N6-Mo2-N96=201.28 C7-N6-Mo2-N1= 46.87 C7-N6-Mo2-N3=134.60 C7-N6-Mo2-C10=249.86 C7-N6-Mo2-N11=228.82 C7-N6-Mo2-C24= 43.82 C7-N6-Mo2-C48=242.87 C7-N6-Mo2-H64= 52.23 C7-N6-Mo2-N96=319.58 C9-N6-Mo2-N1=167.85 C9-N6-Mo2-N3=255.58 C9-N6-Mo2-C10= 10.84 C9-N6-Mo2-N11=349.80 C9-N6-Mo2-C24=164.80 C9-N6-Mo2-C48= 3.85 C9-N6-Mo2-H64=173.21 C9-N6-Mo2-N96= 80.56 Mo2-N6-C5-C4=322.96 Mo2-N6-C5-H22= 80.38 Mo2-N6-C5-H23=199.64 C7-N6-C5-C4=206.79 C7-N6-C5-H22=324.21 C7-N6-C5-H23= 83.47 C9-N6-C5-C4= 83.25 C9-N6-C5-H22=200.67 C9-N6-C5-H23=319.93 C8-C7-N6-Mo2=322.28 C8-C7-N6-C5= 76.34 C8-C7-N6-C9=200.75 H14-C7-N6-Mo2= 80.68 H14-C7-N6-C5=194.74 H14-C7-N6-C9=319.15 H15-C7-N6-Mo2=199.44 H15-C7-N6-C5=313.50 H15-C7-N6-C9= 77.91 C7-C8-N1-Mo2= 45.30 C7-C8-N1-C24=148.45 H12-C8-N1-Mo2=285.42 H12-C8-N1-C24= 28.57 H13-C8-N1-Mo2=165.73 H13-C8-N1-C24=268.88 N1-C8-C7-N6=358.75 N1-C8-C7-H14=241.19 N1-C8-C7-H15=120.86 H12-C8-C7-N6=119.90 H12-C8-C7-H14= 2.35 H12-C8-C7-H15=242.01 H13-C8-C7-N6=238.19 H13-C8-C7-H14=120.64 H13-C8-C7-H15= 0.30 C10-C9-N6-Mo2=342.69 C10-C9-N6-C5=226.32 C10-C9-N6-C7=102.32 H18-C9-N6-Mo2= 99.25 H18-C9-N6-C5=342.88 H18-C9-N6-C7=218.88 H19-C9-N6-Mo2=219.29 H19-C9-N6-C5=102.92 H19-C9-N6-C7=338.92 Mo2-C10-C9-N6= 12.77 Mo2-C10-C9-H18=255.48 Mo2-C10-C9-H19=135.43 N11-C10-C9-N6= 47.43 N11-C10-C9-H18=290.13 N11-C10-C9-H19=170.09 H16-C10-C9-N6=170.32 H16-C10-C9-H18= 53.03 H16-C10-C9-H19=292.98 H17-C10-C9-N6=290.24 H17-C10-C9-H18=172.95 H17-C10-C9-H19= 52.90 CMA Distance (Angstroems) --------------------------- R(CMA): 4.0484 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 260 : : # atomic orbitals 259 : : # shells 151 : : # electrons 268 : : 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 -146.3843971 -0.146384E+03 0.208E-04 0.16 0.0 T 2 -146.3843971 0.261352E-07 0.533E-04 0.16 18.9 T 3 -146.3843971 -0.179578E-07 0.292E-04 0.16 34.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6856448 -18.6573 ... ... ... ... 128 2.0000 -0.3698716 -10.0647 129 2.0000 -0.3658407 -9.9550 130 2.0000 -0.3564127 -9.6985 131 2.0000 -0.3429034 -9.3309 132 2.0000 -0.3226588 -8.7800 133 2.0000 -0.3111601 -8.4671 134 1.9115 -0.3013744 -8.2008 (HOMO) 135 0.0789 -0.2954221 -8.0388 (LUMO) 136 0.0058 -0.2929139 -7.9706 137 0.0037 -0.2924906 -7.9591 138 -0.2591046 -7.0506 139 -0.2587825 -7.0418 ... ... ... 259 2.1821107 59.3783 ------------------------------------------------------------- HL-Gap 0.0059523 Eh 0.1620 eV Fermi-level -0.2984551 Eh -8.1214 eV SCC (total) 0 d, 0 h, 0 min, 0.103 sec SCC setup ... 0 min, 0.002 sec ( 2.322%) Dispersion ... 0 min, 0.003 sec ( 2.559%) classical contributions ... 0 min, 0.000 sec ( 0.208%) integral evaluation ... 0 min, 0.011 sec ( 10.593%) iterations ... 0 min, 0.038 sec ( 36.611%) molecular gradient ... 0 min, 0.048 sec ( 46.312%) printout ... 0 min, 0.001 sec ( 1.347%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.275588094848 Eh :: :: total w/o Gsasa/hb -144.231823969913 Eh :: :: gradient norm 0.000258254969 Eh/a0 :: :: HOMO-LUMO gap 0.161969350574 eV :: ::.................................................:: :: SCC energy -146.384397099843 Eh :: :: -> isotropic ES 0.149352136400 Eh :: :: -> anisotropic ES 0.017015792683 Eh :: :: -> anisotropic XC 0.112675698043 Eh :: :: -> dispersion -0.151924075941 Eh :: :: -> Gsolv -0.058187989299 Eh :: :: -> Gelec -0.014423864364 Eh :: :: -> Gsasa -0.048288004807 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.101354654626 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000007 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00026 estimated CPU time 60.57 min estimated wall time 5.05 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -2.34 11.13 17.61 21.34 25.27 30.36 eigval : 36.43 38.62 45.55 50.54 58.49 61.66 eigval : 78.41 80.67 86.96 91.76 92.91 96.67 eigval : 102.96 108.91 127.99 144.87 148.63 158.50 eigval : 160.81 161.74 171.13 178.05 182.90 190.09 eigval : 200.41 203.88 210.30 225.02 233.84 246.00 eigval : 252.34 258.08 276.93 287.92 293.60 295.70 eigval : 303.22 311.26 346.23 347.34 358.49 369.36 eigval : 373.25 386.94 389.13 401.99 405.73 416.75 eigval : 419.14 424.11 424.51 427.12 432.35 435.27 eigval : 444.81 452.67 466.32 479.70 484.86 490.88 eigval : 495.29 496.98 500.27 505.27 509.30 521.71 eigval : 524.22 537.23 543.36 544.14 559.07 573.52 eigval : 575.62 582.12 591.01 601.40 611.71 622.69 eigval : 638.52 642.76 653.32 715.99 724.00 730.34 eigval : 746.22 747.87 755.36 757.58 766.94 767.67 eigval : 793.34 801.74 802.62 805.29 805.74 827.52 eigval : 830.60 834.55 852.49 868.62 873.82 873.95 eigval : 879.43 880.28 883.40 884.58 890.91 900.75 eigval : 902.53 904.28 906.58 908.77 913.13 916.87 eigval : 917.82 926.53 932.22 942.53 950.15 958.09 eigval : 968.50 980.63 992.41 1007.00 1011.74 1015.22 eigval : 1018.12 1020.56 1032.87 1037.92 1050.56 1055.16 eigval : 1062.20 1063.21 1068.74 1069.71 1076.49 1083.70 eigval : 1087.28 1090.50 1093.68 1100.55 1112.16 1120.81 eigval : 1132.30 1137.14 1140.44 1141.71 1143.63 1153.17 eigval : 1156.65 1159.92 1165.48 1176.07 1180.34 1180.98 eigval : 1187.07 1191.48 1191.74 1194.95 1198.34 1199.17 eigval : 1205.10 1213.26 1214.29 1225.60 1227.68 1235.11 eigval : 1236.84 1239.94 1240.53 1241.89 1245.77 1247.42 eigval : 1255.86 1268.08 1278.37 1282.18 1285.86 1290.79 eigval : 1293.10 1296.27 1303.38 1303.53 1305.46 1312.49 eigval : 1314.51 1315.85 1320.24 1323.07 1327.48 1329.54 eigval : 1331.81 1335.79 1337.46 1342.63 1346.09 1349.57 eigval : 1351.71 1354.59 1359.53 1364.61 1372.14 1379.77 eigval : 1385.34 1386.39 1414.31 1429.96 1434.19 1442.52 eigval : 1445.65 1447.86 1448.52 1455.87 1458.92 1460.72 eigval : 1463.16 1466.38 1472.51 1472.85 1474.30 1477.86 eigval : 1479.27 1486.36 1488.19 1492.33 1499.56 1523.59 eigval : 1525.36 1533.98 1539.99 1560.15 1569.67 1591.56 eigval : 1601.30 1688.80 2281.17 2721.44 2745.39 2761.88 eigval : 2783.39 2802.84 2834.49 2846.70 2892.89 2901.16 eigval : 2907.94 2914.63 2921.64 2929.53 2932.53 2932.91 eigval : 2948.51 2959.28 2965.94 2968.56 2973.33 2977.67 eigval : 2982.64 2985.99 2986.66 2989.42 2991.69 3001.55 eigval : 3012.12 3023.34 3024.73 3030.22 3030.80 3032.47 eigval : 3034.03 3052.56 3081.29 3082.79 3085.99 3088.66 eigval : 3089.64 3099.84 3100.36 3105.73 3106.77 3117.53 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6856431 -18.6573 ... ... ... ... 122 2.0000 -0.4045580 -11.0086 123 2.0000 -0.4015448 -10.9266 124 2.0000 -0.4007556 -10.9051 125 2.0000 -0.3915622 -10.6549 126 2.0000 -0.3789668 -10.3122 127 2.0000 -0.3737140 -10.1693 128 2.0000 -0.3698715 -10.0647 129 2.0000 -0.3658402 -9.9550 130 2.0000 -0.3564151 -9.6985 131 2.0000 -0.3429058 -9.3309 132 2.0000 -0.3226612 -8.7801 133 2.0000 -0.3111635 -8.4672 134 1.9117 -0.3013780 -8.2009 (HOMO) 135 0.0787 -0.2954203 -8.0388 (LUMO) 136 0.0058 -0.2929140 -7.9706 137 0.0037 -0.2924905 -7.9591 138 -0.2591034 -7.0506 139 -0.2587821 -7.0418 140 -0.2578269 -7.0158 141 -0.2350689 -6.3965 142 -0.2224711 -6.0537 143 -0.2191297 -5.9628 144 -0.2178575 -5.9282 145 -0.2093652 -5.6971 ... ... ... 259 2.1821087 59.3782 ------------------------------------------------------------- HL-Gap 0.0059577 Eh 0.1621 eV Fermi-level -0.2984561 Eh -8.1214 eV # Z covCN q C6AA α(0) 1 7 N 2.668 -0.296 27.632 7.807 2 42 Mo 6.703 0.343 374.200 39.786 3 7 N 2.672 -0.334 28.603 7.943 4 6 C 3.884 0.034 19.958 6.351 5 6 C 3.837 -0.016 20.835 6.494 6 7 N 3.516 -0.039 21.996 6.966 7 6 C 3.816 -0.012 20.774 6.487 8 6 C 3.819 0.033 20.008 6.366 9 6 C 3.794 -0.019 20.920 6.513 10 6 C 3.954 0.006 20.401 6.418 11 7 N 2.677 -0.277 27.147 7.738 12 1 H 0.922 0.021 2.724 2.581 13 1 H 0.923 0.036 2.508 2.477 14 1 H 0.924 0.076 2.025 2.225 15 1 H 0.924 0.061 2.186 2.312 16 1 H 0.924 0.046 2.370 2.407 17 1 H 0.924 0.067 2.116 2.275 18 1 H 0.924 0.070 2.089 2.260 19 1 H 0.924 0.060 2.195 2.317 20 1 H 0.923 0.018 2.763 2.600 21 1 H 0.923 0.021 2.711 2.575 22 1 H 0.924 0.087 1.909 2.161 23 1 H 0.924 0.050 2.318 2.381 24 6 C 4.402 0.059 19.507 6.272 25 6 C 3.804 -0.061 21.677 6.628 26 6 C 3.810 -0.072 21.872 6.657 27 6 C 2.958 0.114 25.486 8.280 28 7 N 1.839 -0.299 28.593 7.924 29 6 C 2.896 0.156 24.617 8.135 30 7 N 1.837 -0.288 28.327 7.887 31 6 C 2.991 0.103 25.708 8.317 32 6 C 2.918 -0.044 29.103 8.846 33 6 C 2.916 -0.023 28.578 8.766 34 6 C 2.916 -0.028 28.700 8.785 35 6 C 2.914 -0.038 28.949 8.823 36 6 C 2.976 -0.022 28.539 8.763 37 6 C 3.785 0.026 20.152 6.394 38 6 C 3.805 -0.060 21.655 6.625 39 6 C 3.812 -0.074 21.898 6.661 40 6 C 2.963 0.123 25.300 8.250 41 7 N 1.840 -0.279 28.086 7.854 42 6 C 2.897 0.155 24.637 8.138 43 7 N 1.838 -0.292 28.411 7.899 44 6 C 2.990 0.113 25.491 8.282 45 6 C 2.917 -0.039 28.969 8.826 46 6 C 2.913 -0.027 28.684 8.782 47 6 C 2.985 -0.018 28.461 8.751 48 6 C 3.185 -0.021 28.055 8.643 49 6 C 2.973 -0.006 28.158 8.704 50 6 C 3.778 0.037 19.973 6.367 51 6 C 3.799 -0.056 21.578 6.614 52 6 C 3.807 -0.068 21.794 6.646 53 6 C 2.957 0.121 25.331 8.255 54 7 N 1.837 -0.280 28.106 7.856 55 6 C 2.902 0.157 24.610 8.134 56 7 N 1.837 -0.281 28.134 7.860 57 6 C 2.994 0.103 25.718 8.319 58 6 C 2.918 -0.041 29.030 8.835 59 6 C 2.917 -0.022 28.544 8.761 60 6 C 2.916 -0.026 28.664 8.779 61 6 C 2.914 -0.036 28.889 8.814 62 6 C 2.978 -0.023 28.582 8.770 63 1 H 0.921 0.012 2.852 2.641 64 1 H 1.702 0.106 1.717 2.046 65 1 H 0.924 0.062 2.180 2.309 66 1 H 0.924 0.053 2.278 2.360 67 1 H 0.924 0.056 2.249 2.345 68 1 H 0.924 0.053 2.282 2.362 69 1 H 0.925 0.026 2.648 2.545 70 1 H 0.926 0.054 2.265 2.353 71 1 H 0.926 0.052 2.290 2.366 72 1 H 0.926 0.051 2.308 2.376 73 1 H 0.926 0.046 2.367 2.406 74 1 H 0.924 0.037 2.486 2.466 75 1 H 0.922 0.017 2.781 2.608 76 1 H 0.924 0.051 2.313 2.378 77 1 H 0.924 0.045 2.385 2.415 78 1 H 0.924 0.066 2.126 2.280 79 1 H 0.925 0.061 2.191 2.315 80 1 H 0.925 0.033 2.550 2.497 81 1 H 0.926 0.056 2.242 2.342 82 1 H 0.926 0.057 2.240 2.340 83 1 H 0.925 0.065 2.145 2.290 84 1 H 0.925 0.095 1.830 2.115 85 1 H 0.922 -0.002 3.085 2.747 86 1 H 0.924 0.032 2.556 2.500 87 1 H 0.924 0.035 2.522 2.483 88 1 H 0.925 0.029 2.600 2.522 89 1 H 0.924 0.058 2.223 2.331 90 1 H 0.924 0.060 2.196 2.318 91 1 H 0.925 0.026 2.649 2.545 92 1 H 0.926 0.057 2.239 2.340 93 1 H 0.926 0.054 2.273 2.358 94 1 H 0.926 0.053 2.288 2.366 95 1 H 0.926 0.048 2.343 2.394 96 7 N 1.837 -0.210 26.404 7.615 97 7 N 1.883 -0.280 28.126 7.862 98 1 H 0.859 0.108 1.726 2.058 Mol. C6AA /au·bohr⁶ : 119385.786339 Mol. C8AA /au·bohr⁸ : 3183345.822655 Mol. α(0) /au : 545.939819 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 3.116 -- 24 C 1.094 8 C 1.025 2 Mo 0.784 2 42 Mo 6.767 -- 96 N 1.550 11 N 0.976 3 N 0.789 1 N 0.784 6 N 0.547 97 N 0.524 64 H 0.215 48 C 0.184 24 C 0.131 47 C 0.119 3 7 N 3.145 -- 50 C 1.041 4 C 1.021 2 Mo 0.789 4 6 C 3.991 -- 3 N 1.021 5 C 0.980 20 H 0.961 21 H 0.947 5 6 C 3.959 -- 4 C 0.980 23 H 0.966 6 N 0.962 22 H 0.951 6 7 N 3.569 -- 7 C 0.977 9 C 0.968 5 C 0.962 2 Mo 0.547 7 6 C 3.969 -- 6 N 0.977 8 C 0.973 15 H 0.966 14 H 0.960 8 6 C 3.991 -- 1 N 1.025 7 C 0.973 13 H 0.959 12 H 0.945 9 6 C 3.963 -- 6 N 0.968 10 C 0.965 19 H 0.964 18 H 0.958 10 6 C 3.990 -- 11 N 1.023 9 C 0.965 16 H 0.960 17 H 0.939 11 7 N 3.233 -- 10 C 1.023 37 C 1.016 2 Mo 0.976 12 1 H 0.998 -- 8 C 0.945 13 1 H 0.995 -- 8 C 0.959 14 1 H 0.994 -- 7 C 0.960 15 1 H 0.996 -- 7 C 0.966 16 1 H 0.997 -- 10 C 0.960 17 1 H 0.995 -- 10 C 0.939 18 1 H 0.995 -- 9 C 0.958 19 1 H 0.996 -- 9 C 0.964 20 1 H 0.997 -- 4 C 0.961 21 1 H 0.994 -- 4 C 0.947 22 1 H 0.992 -- 5 C 0.951 23 1 H 0.997 -- 5 C 0.966 24 6 C 3.986 -- 1 N 1.094 25 C 0.972 63 H 0.932 64 H 0.743 2 Mo 0.131 25 6 C 3.986 -- 26 C 0.980 24 C 0.972 66 H 0.968 65 H 0.965 26 6 C 3.994 -- 27 C 1.015 25 C 0.980 68 H 0.962 67 H 0.962 27 6 C 3.927 -- 28 N 1.465 36 C 1.247 26 C 1.015 28 7 N 3.037 -- 27 C 1.465 29 C 1.329 29 6 C 3.962 -- 30 N 1.531 28 N 1.329 69 H 0.956 30 7 N 3.024 -- 29 C 1.531 31 C 1.262 31 6 C 3.974 -- 32 C 1.281 30 N 1.262 36 C 1.240 32 6 C 3.971 -- 33 C 1.539 31 C 1.281 70 H 0.967 35 C 0.112 33 6 C 3.975 -- 32 C 1.539 34 C 1.332 71 H 0.969 34 6 C 3.984 -- 35 C 1.542 33 C 1.332 72 H 0.969 35 6 C 3.968 -- 34 C 1.542 36 C 1.283 73 H 0.964 32 C 0.112 36 6 C 3.989 -- 35 C 1.283 27 C 1.247 31 C 1.240 37 6 C 3.991 -- 11 N 1.016 38 C 0.983 75 H 0.950 74 H 0.942 38 6 C 3.988 -- 37 C 0.983 77 H 0.977 39 C 0.976 76 H 0.970 39 6 C 3.993 -- 40 C 1.018 38 C 0.976 78 H 0.962 79 H 0.962 40 6 C 3.948 -- 41 N 1.454 49 C 1.253 39 C 1.018 41 7 N 3.030 -- 40 C 1.454 42 C 1.350 42 6 C 3.959 -- 43 N 1.513 41 N 1.350 80 H 0.956 43 7 N 3.027 -- 42 C 1.513 44 C 1.270 44 6 C 3.976 -- 43 N 1.270 45 C 1.265 49 C 1.243 45 6 C 3.969 -- 46 C 1.532 44 C 1.265 81 H 0.965 46 6 C 3.986 -- 45 C 1.532 47 C 1.313 82 H 0.958 47 6 C 3.988 -- 48 C 1.428 46 C 1.313 83 H 0.937 2 Mo 0.119 48 6 C 3.985 -- 47 C 1.428 49 C 1.226 84 H 0.916 2 Mo 0.184 49 6 C 3.986 -- 40 C 1.253 44 C 1.243 48 C 1.226 50 6 C 3.991 -- 3 N 1.041 51 C 0.972 85 H 0.954 86 H 0.941 51 6 C 3.987 -- 52 C 1.007 87 H 0.975 88 H 0.974 50 C 0.972 52 6 C 3.995 -- 53 C 1.018 51 C 1.007 89 H 0.953 90 H 0.948 53 6 C 3.961 -- 54 N 1.497 62 C 1.230 52 C 1.018 54 7 N 3.056 -- 53 C 1.497 55 C 1.314 55 6 C 3.970 -- 56 N 1.548 54 N 1.314 91 H 0.955 56 7 N 3.050 -- 55 C 1.548 57 C 1.260 57 6 C 3.978 -- 58 C 1.276 56 N 1.260 62 C 1.251 58 6 C 3.987 -- 59 C 1.552 57 C 1.276 92 H 0.967 61 C 0.118 59 6 C 3.988 -- 58 C 1.552 60 C 1.326 93 H 0.969 60 6 C 3.990 -- 61 C 1.551 59 C 1.326 94 H 0.969 61 6 C 3.988 -- 60 C 1.551 62 C 1.287 95 H 0.965 58 C 0.118 62 6 C 3.989 -- 61 C 1.287 57 C 1.251 53 C 1.230 63 1 H 0.999 -- 24 C 0.932 64 1 H 0.988 -- 24 C 0.743 2 Mo 0.215 65 1 H 0.995 -- 25 C 0.965 66 1 H 0.995 -- 25 C 0.968 67 1 H 0.995 -- 26 C 0.962 68 1 H 0.996 -- 26 C 0.962 69 1 H 0.999 -- 29 C 0.956 70 1 H 0.996 -- 32 C 0.967 71 1 H 0.996 -- 33 C 0.969 72 1 H 0.997 -- 34 C 0.969 73 1 H 0.998 -- 35 C 0.964 74 1 H 0.998 -- 37 C 0.942 75 1 H 0.998 -- 37 C 0.950 76 1 H 0.996 -- 38 C 0.970 77 1 H 0.998 -- 38 C 0.977 78 1 H 0.994 -- 39 C 0.962 79 1 H 0.996 -- 39 C 0.962 80 1 H 0.998 -- 42 C 0.956 81 1 H 0.996 -- 45 C 0.965 82 1 H 0.996 -- 46 C 0.958 83 1 H 0.994 -- 47 C 0.937 84 1 H 0.990 -- 48 C 0.916 85 1 H 0.995 -- 50 C 0.954 86 1 H 0.998 -- 50 C 0.941 87 1 H 0.998 -- 51 C 0.975 88 1 H 0.999 -- 51 C 0.974 89 1 H 0.996 -- 52 C 0.953 90 1 H 0.996 -- 52 C 0.948 91 1 H 0.999 -- 55 C 0.955 92 1 H 0.996 -- 58 C 0.967 93 1 H 0.996 -- 59 C 0.969 94 1 H 0.997 -- 60 C 0.969 95 1 H 0.998 -- 61 C 0.965 96 7 N 3.366 -- 97 N 1.590 2 Mo 1.550 97 7 N 3.076 -- 96 N 1.590 98 H 0.904 2 Mo 0.524 98 1 H 0.967 -- 97 N 0.904 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 1.251 -1.495 3.501 full: 0.900 -2.466 3.848 11.839 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -34.392 45.510 -33.559 -33.988 16.489 67.951 q+dip: -27.402 53.756 -53.881 -51.191 13.313 81.283 full: -26.383 51.230 -54.456 -46.849 9.595 80.840 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 778.8242017 center of mass at/Å : -5.6362542 3.2153766 4.0302480 moments of inertia/u·Å² : 0.9272448E+04 0.9739595E+04 0.1443169E+05 rotational constants/cm⁻¹ : 0.1818035E-02 0.1730835E-02 0.1168098E-02 * 101 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.1121737 (max) 2 42 Mo 3 7 N 1.9823695 3 7 N 4 6 C 1.4449762 4 6 C 5 6 C 1.5353667 5 6 C 6 7 N 1.4713966 6 7 N 7 6 C 1.4659561 1 7 N 8 6 C 1.4274980 7 6 C 8 6 C 1.5449532 6 7 N 9 6 C 1.4689296 9 6 C 10 6 C 1.5395177 2 42 Mo 11 7 N 1.9866302 10 6 C 11 7 N 1.4388556 8 6 C 12 1 H 1.1066855 8 6 C 13 1 H 1.1022471 7 6 C 14 1 H 1.0916804 7 6 C 15 1 H 1.0972206 10 6 C 16 1 H 1.0961777 10 6 C 17 1 H 1.0950747 9 6 C 18 1 H 1.0924578 9 6 C 19 1 H 1.0942482 4 6 C 20 1 H 1.1019922 4 6 C 21 1 H 1.1024806 5 6 C 22 1 H 1.0908099 5 6 C 23 1 H 1.0977868 1 7 N 24 6 C 1.3929869 24 6 C 25 6 C 1.5323099 25 6 C 26 6 C 1.5329426 27 6 C 28 7 N 1.3198746 28 7 N 29 6 C 1.3360226 29 6 C 30 7 N 1.3013682 30 7 N 31 6 C 1.3548457 31 6 C 32 6 C 1.4074638 32 6 C 33 6 C 1.3698489 33 6 C 34 6 C 1.4023444 34 6 C 35 6 C 1.3698413 27 6 C 36 6 C 1.4205418 31 6 C 36 6 C 1.4242039 35 6 C 36 6 C 1.4093410 11 7 N 37 6 C 1.4426157 37 6 C 38 6 C 1.5421501 38 6 C 39 6 C 1.5338402 40 6 C 41 7 N 1.3220121 41 7 N 42 6 C 1.3307383 42 6 C 43 7 N 1.3040723 43 7 N 44 6 C 1.3531519 44 6 C 45 6 C 1.4092602 45 6 C 46 6 C 1.3688728 46 6 C 47 6 C 1.4046694 47 6 C 48 6 C 1.3856803 40 6 C 49 6 C 1.4195507 44 6 C 49 6 C 1.4246459 48 6 C 49 6 C 1.4224293 3 7 N 50 6 C 1.4303919 51 6 C 52 6 C 1.5269437 53 6 C 54 7 N 1.3124834 54 7 N 55 6 C 1.3381874 55 6 C 56 7 N 1.2986397 56 7 N 57 6 C 1.3547512 57 6 C 58 6 C 1.4087104 58 6 C 59 6 C 1.3678575 59 6 C 60 6 C 1.4036587 60 6 C 61 6 C 1.3688775 53 6 C 62 6 C 1.4271912 57 6 C 62 6 C 1.4215641 61 6 C 62 6 C 1.4092602 24 6 C 63 1 H 1.1109608 2 42 Mo 64 1 H 1.9068490 24 6 C 64 1 H 1.1522688 25 6 C 65 1 H 1.0915253 25 6 C 66 1 H 1.0936525 26 6 C 67 1 H 1.0910996 26 6 C 68 1 H 1.0910686 29 6 C 69 1 H 1.0843707 32 6 C 70 1 H 1.0786695 33 6 C 71 1 H 1.0797486 34 6 C 72 1 H 1.0797990 35 6 C 73 1 H 1.0788278 37 6 C 74 1 H 1.0950930 37 6 C 75 1 H 1.1049653 38 6 C 76 1 H 1.0906978 38 6 C 77 1 H 1.0915889 39 6 C 78 1 H 1.0911265 39 6 C 79 1 H 1.0877843 42 6 C 80 1 H 1.0841244 45 6 C 81 1 H 1.0776241 (min) 46 6 C 82 1 H 1.0801708 47 6 C 83 1 H 1.0842714 48 6 C 84 1 H 1.0815390 50 6 C 85 1 H 1.1081452 50 6 C 86 1 H 1.0955756 51 6 C 87 1 H 1.0929322 51 6 C 88 1 H 1.0898977 52 6 C 89 1 H 1.0945073 52 6 C 90 1 H 1.0948909 55 6 C 91 1 H 1.0843054 58 6 C 92 1 H 1.0787288 59 6 C 93 1 H 1.0798110 60 6 C 94 1 H 1.0798242 61 6 C 95 1 H 1.0787970 2 42 Mo 96 7 N 1.7800382 96 7 N 97 7 N 1.2270812 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0921612 1.1522688 1.0776241 6 C 6 C 29 1.4390978 1.5449532 1.3678575 6 C 7 N 21 1.3766550 1.4713966 1.2986397 7 N 7 N 1 1.2270812 1.2270812 1.2270812 1 H 42 Mo 1 1.9068490 1.9068490 1.9068490 7 N 42 Mo 4 1.9653029 2.1121737 1.7800382 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -2.34 11.13 17.61 21.34 25.27 30.36 eigval : 36.43 38.62 45.55 50.54 58.49 61.66 eigval : 78.41 80.67 86.96 91.76 92.91 96.67 eigval : 102.96 108.91 127.99 144.87 148.63 158.50 eigval : 160.81 161.74 171.13 178.05 182.90 190.09 eigval : 200.41 203.88 210.30 225.02 233.84 246.00 eigval : 252.34 258.08 276.93 287.92 293.60 295.70 eigval : 303.22 311.26 346.23 347.34 358.49 369.36 eigval : 373.25 386.94 389.13 401.99 405.73 416.75 eigval : 419.14 424.11 424.51 427.12 432.35 435.27 eigval : 444.81 452.67 466.32 479.70 484.86 490.88 eigval : 495.29 496.98 500.27 505.27 509.30 521.71 eigval : 524.22 537.23 543.36 544.14 559.07 573.52 eigval : 575.62 582.12 591.01 601.40 611.71 622.69 eigval : 638.52 642.76 653.32 715.99 724.00 730.34 eigval : 746.22 747.87 755.36 757.58 766.94 767.67 eigval : 793.34 801.74 802.62 805.29 805.74 827.52 eigval : 830.60 834.55 852.49 868.62 873.82 873.95 eigval : 879.43 880.28 883.40 884.58 890.91 900.75 eigval : 902.53 904.28 906.58 908.77 913.13 916.87 eigval : 917.82 926.53 932.22 942.53 950.15 958.09 eigval : 968.50 980.63 992.41 1007.00 1011.74 1015.22 eigval : 1018.12 1020.56 1032.87 1037.92 1050.56 1055.16 eigval : 1062.20 1063.21 1068.74 1069.71 1076.49 1083.70 eigval : 1087.28 1090.50 1093.68 1100.55 1112.16 1120.81 eigval : 1132.30 1137.14 1140.44 1141.71 1143.63 1153.17 eigval : 1156.65 1159.92 1165.48 1176.07 1180.34 1180.98 eigval : 1187.07 1191.48 1191.74 1194.95 1198.34 1199.17 eigval : 1205.10 1213.26 1214.29 1225.60 1227.68 1235.11 eigval : 1236.84 1239.94 1240.53 1241.89 1245.77 1247.42 eigval : 1255.86 1268.08 1278.37 1282.18 1285.86 1290.79 eigval : 1293.10 1296.27 1303.38 1303.53 1305.46 1312.49 eigval : 1314.51 1315.85 1320.24 1323.07 1327.48 1329.54 eigval : 1331.81 1335.79 1337.46 1342.63 1346.09 1349.57 eigval : 1351.71 1354.59 1359.53 1364.61 1372.14 1379.77 eigval : 1385.34 1386.39 1414.31 1429.96 1434.19 1442.52 eigval : 1445.65 1447.86 1448.52 1455.87 1458.92 1460.72 eigval : 1463.16 1466.38 1472.51 1472.85 1474.30 1477.86 eigval : 1479.27 1486.36 1488.19 1492.33 1499.56 1523.59 eigval : 1525.36 1533.98 1539.99 1560.15 1569.67 1591.56 eigval : 1601.30 1688.80 2281.17 2721.44 2745.39 2761.88 eigval : 2783.39 2802.84 2834.49 2846.70 2892.89 2901.16 eigval : 2907.94 2914.63 2921.64 2929.53 2932.53 2932.91 eigval : 2948.51 2959.28 2965.94 2968.56 2973.33 2977.67 eigval : 2982.64 2985.99 2986.66 2989.42 2991.69 3001.55 eigval : 3012.12 3023.34 3024.73 3030.22 3030.80 3032.47 eigval : 3034.03 3052.56 3081.29 3082.79 3085.99 3088.66 eigval : 3089.64 3099.84 3100.36 3105.73 3106.77 3117.53 reduced masses (amu) 1: 15.99 2: 17.44 3: 12.94 4: 18.23 5: 19.60 6: 23.31 7: 16.06 8: 11.97 9: 13.53 10: 13.47 11: 12.36 12: 12.68 13: 12.18 14: 12.84 15: 16.08 16: 14.97 17: 15.64 18: 12.00 19: 13.79 20: 14.13 21: 14.00 22: 11.52 23: 14.44 24: 10.86 25: 23.17 26: 13.57 27: 10.86 28: 21.04 29: 10.10 30: 14.40 31: 11.29 32: 12.96 33: 10.72 34: 12.24 35: 12.37 36: 16.55 37: 16.25 38: 14.00 39: 13.89 40: 11.75 41: 13.21 42: 19.47 43: 11.14 44: 13.61 45: 11.56 46: 16.69 47: 13.46 48: 13.30 49: 23.44 50: 10.71 51: 15.96 52: 10.39 53: 11.68 54: 13.84 55: 9.12 56: 9.83 57: 7.14 58: 9.90 59: 9.41 60: 9.98 61: 9.62 62: 9.81 63: 10.54 64: 9.95 65: 9.09 66: 9.71 67: 10.07 68: 13.56 69: 11.29 70: 14.52 71: 11.09 72: 11.75 73: 11.75 74: 12.03 75: 11.97 76: 11.14 77: 12.25 78: 15.14 79: 10.23 80: 15.27 81: 11.58 82: 11.78 83: 12.42 84: 10.27 85: 10.58 86: 10.57 87: 14.38 88: 23.73 89: 13.91 90: 13.95 91: 10.73 92: 11.32 93: 10.14 94: 10.01 95: 10.26 96: 9.64 97: 9.33 98: 5.46 99: 10.58 100: 11.20 101: 4.18 102: 5.56 103: 6.34 104: 9.79 105: 7.95 106: 11.32 107: 10.99 108: 5.96 109: 4.29 110: 5.05 111: 4.05 112: 6.03 113: 3.88 114: 5.89 115: 6.46 116: 5.37 117: 10.60 118: 10.76 119: 9.74 120: 4.74 121: 5.92 122: 4.46 123: 4.70 124: 6.71 125: 4.05 126: 4.56 127: 7.21 128: 3.36 129: 3.38 130: 3.31 131: 8.26 132: 8.39 133: 8.31 134: 9.50 135: 8.08 136: 7.51 137: 7.94 138: 8.97 139: 8.67 140: 8.34 141: 8.62 142: 8.60 143: 8.65 144: 7.42 145: 8.09 146: 6.72 147: 6.35 148: 6.42 149: 7.56 150: 7.96 151: 8.23 152: 9.25 153: 8.22 154: 6.08 155: 7.62 156: 6.69 157: 5.42 158: 4.79 159: 4.51 160: 5.68 161: 5.69 162: 5.20 163: 2.78 164: 6.36 165: 7.22 166: 4.58 167: 2.84 168: 5.43 169: 4.36 170: 6.93 171: 7.72 172: 5.38 173: 7.59 174: 8.15 175: 4.57 176: 4.68 177: 4.47 178: 5.06 179: 4.81 180: 4.98 181: 4.47 182: 5.80 183: 5.47 184: 5.05 185: 4.15 186: 4.10 187: 8.12 188: 3.87 189: 8.07 190: 4.11 191: 6.49 192: 4.04 193: 4.42 194: 6.85 195: 3.66 196: 6.28 197: 7.29 198: 3.56 199: 6.05 200: 4.72 201: 4.56 202: 8.17 203: 8.54 204: 4.18 205: 4.75 206: 7.35 207: 5.25 208: 3.80 209: 4.47 210: 7.48 211: 8.63 212: 5.27 213: 7.73 214: 9.59 215: 10.10 216: 10.42 217: 10.63 218: 3.04 219: 9.46 220: 6.23 221: 9.82 222: 1.92 223: 6.83 224: 3.10 225: 3.24 226: 2.02 227: 3.42 228: 5.89 229: 2.18 230: 3.84 231: 4.18 232: 7.19 233: 3.97 234: 2.99 235: 2.41 236: 9.75 237: 2.65 238: 2.65 239: 10.62 240: 11.54 241: 11.59 242: 11.76 243: 11.82 244: 12.15 245: 11.53 246: 11.47 247: 11.49 248: 13.69 249: 1.63 250: 1.67 251: 1.69 252: 1.84 253: 1.72 254: 1.89 255: 1.53 256: 1.47 257: 1.73 258: 1.74 259: 1.83 260: 1.69 261: 1.62 262: 1.71 263: 1.74 264: 1.96 265: 1.50 266: 1.79 267: 1.70 268: 1.78 269: 1.74 270: 1.94 271: 1.77 272: 1.64 273: 1.72 274: 1.74 275: 1.64 276: 1.66 277: 1.69 278: 1.77 279: 1.75 280: 1.77 281: 1.77 282: 1.79 283: 1.78 284: 1.84 285: 1.77 286: 1.77 287: 1.82 288: 1.82 289: 1.82 290: 1.87 291: 1.87 292: 1.89 293: 1.88 294: 1.85 IR intensities (km·mol⁻¹) 1: 0.90 2: 1.07 3: 6.53 4: 1.29 5: 3.87 6: 15.94 7: 34.32 8: 2.60 9: 3.72 10: 0.99 11: 8.23 12: 1.53 13: 6.53 14: 37.71 15: 1.17 16: 3.15 17: 4.33 18: 10.54 19: 1.83 20: 7.31 21: 0.59 22: 4.98 23: 6.59 24: 5.59 25: 3.30 26: 18.15 27: 1.36 28: 19.33 29: 4.17 30: 12.18 31: 1.56 32: 1.34 33: 3.88 34: 20.37 35: 2.52 36: 1.79 37: 2.03 38: 14.50 39: 10.10 40: 1.07 41: 3.32 42: 9.03 43: 8.56 44: 0.76 45: 52.00 46: 23.50 47: 10.30 48: 1.95 49: 70.85 50: 10.24 51: 23.01 52: 87.24 53: 58.74 54: 15.15 55: 3.53 56: 53.63 57:142.27 58: 7.89 59: 3.06 60: 16.65 61: 28.27 62: 8.40 63: 9.39 64: 54.71 65: 3.22 66: 2.03 67: 5.28 68: 20.50 69: 15.13 70: 12.87 71: 11.12 72: 30.43 73: 8.35 74: 24.01 75: 16.51 76: 18.15 77: 6.36 78: 5.91 79: 4.70 80: 35.22 81: 7.89 82: 65.77 83: 24.38 84: 15.91 85: 36.73 86: 12.45 87:100.43 88: 47.02 89: 10.79 90: 4.84 91: 2.91 92: 6.12 93: 12.21 94: 13.48 95: 53.32 96: 59.04 97: 13.99 98: 24.80 99: 30.93 100: 68.57 101: 12.66 102: 48.37 103: 45.59 104: 6.99 105: 18.33 106: 6.03 107: 7.96 108:172.93 109:141.02 110: 42.90 111: 6.45 112:197.15 113: 0.95 114: 29.42 115: 79.58 116: 4.23 117:107.65 118: 9.01 119: 34.39 120: 15.50 121: 65.78 122: 89.98 123: 14.21 124: 11.72 125: 29.62 126: 20.14 127:198.81 128: 9.00 129: 1.19 130: 0.77 131: 8.69 132: 24.47 133: 85.92 134: 12.74 135:181.64 136:146.37 137: 6.45 138: 14.93 139: 62.47 140: 21.17 141: 74.44 142:175.60 143: 85.41 144: 20.36 145: 16.86 146: 26.74 147:258.74 148: 95.65 149: 38.35 150:159.87 151: 83.16 152: 51.20 153: 21.70 154: 18.68 155: 62.68 156:223.27 157: 65.63 158: 26.47 159:****** 160: 47.47 161:260.20 162: 24.30 163: 91.06 164: 59.49 165:139.18 166: 29.06 167: 35.38 168: 13.05 169: 14.03 170: 20.13 171: 28.81 172: 89.84 173: 9.56 174: 8.47 175: 5.72 176: 97.61 177: 10.74 178: 18.18 179: 16.41 180: 8.04 181: 9.01 182:230.19 183: 67.63 184: 49.91 185: 82.95 186: 49.70 187:125.28 188: 26.86 189: 16.38 190: 41.73 191: 68.56 192:161.48 193: 70.78 194:160.51 195: 47.10 196:366.57 197:121.32 198:122.84 199:168.61 200:450.78 201:156.16 202:504.45 203: 74.55 204:102.58 205: 39.33 206:288.49 207:162.38 208: 4.58 209:129.41 210:127.92 211: 16.60 212:117.84 213: 52.60 214: 35.38 215:491.42 216:294.18 217:103.36 218: 68.06 219: 80.66 220: 15.51 221: 29.22 222: 28.00 223: 15.16 224:264.20 225: 77.76 226: 65.45 227:662.75 228:856.54 229:151.80 230:157.59 231:644.62 232:235.27 233:575.97 234: 24.98 235: 93.26 236:617.04 237: 14.98 238:104.69 239:823.46 240:162.40 241:305.89 242:660.80 243:649.31 244:417.20 245: 60.06 246:121.64 247: 38.98 248:****** 249:206.13 250: 63.06 251:136.46 252:225.79 253:310.02 254:242.45 255:195.60 256:274.48 257: 60.35 258:192.71 259:235.00 260: 97.03 261: 35.53 262: 16.03 263:227.67 264:120.96 265:171.06 266: 90.99 267: 13.19 268:188.85 269: 14.03 270:119.52 271: 18.05 272: 12.61 273:107.98 274:173.68 275:747.62 276: 26.33 277:152.96 278:282.99 279: 36.72 280: 62.73 281: 50.55 282: 30.94 283:648.83 284: 80.67 285: 23.14 286: 2.82 287: 4.41 288: 87.26 289: 81.21 290: 77.27 291:213.75 292: 72.30 293: 60.67 294: 4.71 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 inverting freq 1 2.3441133189200207 ................................................... : SETUP : :.................................................: : # frequencies 288 : : # 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 2.34 -3.24794 ( 0.00%) -1.96289 (100.00%) -1.96290 2 11.13 -2.32534 ( 0.24%) -1.50171 ( 99.76%) -1.50372 3 17.61 -2.05324 ( 1.52%) -1.36562 ( 98.48%) -1.37605 4 21.34 -1.93966 ( 3.21%) -1.30879 ( 96.79%) -1.32905 5 25.27 -1.83955 ( 6.12%) -1.25869 ( 93.88%) -1.29427 6 30.36 -1.73090 ( 11.97%) -1.20429 ( 88.03%) -1.26734 7 36.43 -1.62322 ( 21.99%) -1.15033 ( 78.01%) -1.25430 8 38.62 -1.58871 ( 26.25%) -1.13303 ( 73.75%) -1.25266 9 45.55 -1.49123 ( 40.79%) -1.08413 ( 59.21%) -1.25020 10 50.54 -1.42991 ( 51.08%) -1.05333 ( 48.92%) -1.24570 11 58.49 -1.34390 ( 65.19%) -1.01008 ( 34.81%) -1.22770 12 61.66 -1.31282 ( 69.82%) -0.99443 ( 30.18%) -1.21673 13 78.41 -1.17182 ( 85.81%) -0.92326 ( 14.19%) -1.13655 14 80.67 -1.15519 ( 87.14%) -0.91484 ( 12.86%) -1.12428 15 86.96 -1.11132 ( 90.15%) -0.89261 ( 9.85%) -1.08977 16 91.76 -1.07998 ( 91.90%) -0.87670 ( 8.10%) -1.06351 17 92.91 -1.07272 ( 92.26%) -0.87301 ( 7.74%) -1.05727 18 96.67 -1.04962 ( 93.32%) -0.86125 ( 6.68%) -1.03704 19 102.96 -1.01296 ( 94.73%) -0.84257 ( 5.27%) -1.00399 20 108.91 -0.98037 ( 95.75%) -0.82591 ( 4.25%) -0.97380 21 127.99 -0.88731 ( 97.72%) -0.77811 ( 2.28%) -0.88483 22 144.87 -0.81648 ( 98.60%) -0.74140 ( 1.40%) -0.81543 23 148.63 -0.80195 ( 98.74%) -0.73382 ( 1.26%) -0.80109 24 158.50 -0.76554 ( 99.02%) -0.71477 ( 0.98%) -0.76504 25 160.81 -0.75738 ( 99.07%) -0.71048 ( 0.93%) -0.75695 26 161.74 -0.75413 ( 99.09%) -0.70877 ( 0.91%) -0.75372 27 171.13 -0.72243 ( 99.28%) -0.69205 ( 0.72%) -0.72221 28 178.05 -0.70027 ( 99.38%) -0.68030 ( 0.62%) -0.70015 29 182.90 -0.68534 ( 99.44%) -0.67235 ( 0.56%) -0.68526 30 190.09 -0.66397 ( 99.52%) -0.66092 ( 0.48%) -0.66395 31 200.41 -0.63486 ( 99.61%) -0.64527 ( 0.39%) -0.63490 32 203.88 -0.62546 ( 99.64%) -0.64018 ( 0.36%) -0.62552 33 210.30 -0.60855 ( 99.68%) -0.63100 ( 0.32%) -0.60862 34 225.02 -0.57194 ( 99.76%) -0.61095 ( 0.24%) -0.57203 35 233.84 -0.55136 ( 99.79%) -0.59956 ( 0.21%) -0.55146 36 246.00 -0.52447 ( 99.83%) -0.58455 ( 0.17%) -0.52457 37 252.34 -0.51108 ( 99.85%) -0.57700 ( 0.15%) -0.51118 38 258.08 -0.49932 ( 99.86%) -0.57034 ( 0.14%) -0.49942 39 276.93 -0.46290 ( 99.89%) -0.54946 ( 0.11%) -0.46299 40 287.92 -0.44309 ( 99.91%) -0.53793 ( 0.09%) -0.44318 41 293.60 -0.43325 ( 99.92%) -0.53214 ( 0.08%) -0.43333 42 295.70 -0.42967 ( 99.92%) -0.53003 ( 0.08%) -0.42976 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.137E+23 27677.332 171.479 174.344 ROT 0.872E+08 888.752 2.981 39.316 INT 0.119E+31 28566.084 174.459 213.659 TR 0.210E+29 1481.254 4.968 45.816 TOT 30047.3383 179.4276 259.4749 1085.6431 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.478835E-01 0.833311E+00 0.123285E+00 0.710026E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -143.565561802062 Eh :: ::.................................................:: :: total energy -144.275588103482 Eh :: :: zero point energy 0.785427733357 Eh :: :: G(RRHO) w/o ZPVE -0.075401431936 Eh :: :: G(RRHO) contrib. 0.710026301421 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -144.275588103482 Eh | | TOTAL ENTHALPY -143.442276888627 Eh | | TOTAL FREE ENERGY -143.565561802062 Eh | | GRADIENT NORM 0.000262022086 Eh/α | | HOMO-LUMO GAP 0.162116774513 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:11.906 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 33.222 sec * cpu-time: 0 d, 0 h, 6 min, 29.752 sec * ratio c/w: 11.732 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.368 sec * cpu-time: 0 d, 0 h, 0 min, 4.375 sec * ratio c/w: 11.882 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.414 sec * cpu-time: 0 d, 0 h, 1 min, 28.851 sec * ratio c/w: 11.984 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 25.122 sec * cpu-time: 0 d, 0 h, 4 min, 53.966 sec * ratio c/w: 11.702 speedup