----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:48:34.914 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 263 : : # atomic orbitals 259 : : # shells 149 : : # electrons 257 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -141.1602525 -0.141160E+03 0.731E-05 0.68 0.0 T 2 -141.1602525 0.145235E-09 0.119E-04 0.68 85.1 T 3 -141.1602525 -0.239027E-09 0.525E-05 0.68 192.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0533204 -28.6623 ... ... ... ... 123 2.0000 -0.3633578 -9.8875 124 2.0000 -0.3586577 -9.7596 125 2.0000 -0.3336464 -9.0790 126 2.0000 -0.3075115 -8.3678 127 2.0000 -0.3027235 -8.2375 128 1.9995 -0.2801031 -7.6220 129 1.0005 -0.2658111 -7.2331 (HOMO) 130 0.0000 -0.2407888 -6.5522 (LUMO) 131 -0.2365866 -6.4379 132 -0.2351710 -6.3993 133 -0.2341874 -6.3726 134 -0.2257048 -6.1417 ... ... ... 259 1.8922355 51.4904 ------------------------------------------------------------- HL-Gap 0.0250223 Eh 0.6809 eV Fermi-level -0.2631322 Eh -7.1602 eV SCC (total) 0 d, 0 h, 0 min, 0.086 sec SCC setup ... 0 min, 0.002 sec ( 2.762%) Dispersion ... 0 min, 0.002 sec ( 1.928%) classical contributions ... 0 min, 0.000 sec ( 0.358%) integral evaluation ... 0 min, 0.011 sec ( 12.363%) iterations ... 0 min, 0.029 sec ( 33.913%) molecular gradient ... 0 min, 0.041 sec ( 47.742%) printout ... 0 min, 0.001 sec ( 0.906%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -139.395307496264 Eh :: :: total w/o Gsasa/hb -139.349788619353 Eh :: :: gradient norm 0.084546755913 Eh/a0 :: :: HOMO-LUMO gap 0.680890520939 eV :: ::.................................................:: :: SCC energy -141.160252491934 Eh :: :: -> isotropic ES 0.097848774740 Eh :: :: -> anisotropic ES 0.029057267228 Eh :: :: -> anisotropic XC 0.095122359281 Eh :: :: -> dispersion -0.136214987933 Eh :: :: -> Gsolv -0.053887918331 Eh :: :: -> Gelec -0.008369041420 Eh :: :: -> Gsasa -0.050042756783 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.759751392745 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000001 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 9.9399332836716779E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010021 0.010035 0.010059 0.010091 0.010213 0.010281 0.010399 0.010500 0.010663 0.010725 0.010792 Highest eigenvalues 1.885303 1.886315 1.949637 1.950410 1.950894 2.286869 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -141.1602525 -0.141160E+03 0.533E-05 0.68 0.0 T 2 -141.1602525 0.100698E-09 0.857E-05 0.68 117.8 T 3 -141.1602525 -0.156149E-09 0.396E-05 0.68 254.8 T SCC iter. ... 0 min, 0.026 sec gradient ... 0 min, 0.040 sec * total energy : -139.3953075 Eh change -0.5070433E-10 Eh gradient norm : 0.0845468 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4097980 α lambda -0.2480111E-01 maximum displ.: 0.1372497 α in ANC's #74, #76, #83, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -141.2559325 -0.141256E+03 0.378E-01 0.74 0.0 T 2 -141.2523826 0.354987E-02 0.627E-01 0.91 1.0 T 3 -141.2580456 -0.566295E-02 0.199E-01 0.81 1.0 T 4 -141.2581016 -0.560586E-04 0.118E-01 0.79 1.0 T 5 -141.2581265 -0.248812E-04 0.546E-02 0.79 1.0 T 6 -141.2581603 -0.338519E-04 0.276E-02 0.80 1.0 T 7 -141.2581679 -0.751144E-05 0.134E-02 0.79 1.0 T 8 -141.2581692 -0.133470E-05 0.897E-03 0.79 1.1 T 9 -141.2581697 -0.467867E-06 0.552E-03 0.80 1.8 T 10 -141.2581700 -0.344078E-06 0.340E-03 0.79 3.0 T 11 -141.2581702 -0.184458E-06 0.308E-03 0.80 3.3 T 12 -141.2581704 -0.189760E-06 0.229E-03 0.79 4.4 T 13 -141.2581705 -0.123953E-06 0.166E-03 0.79 6.1 T 14 -141.2581706 -0.899197E-07 0.784E-04 0.79 12.9 T 15 -141.2581706 -0.676144E-08 0.637E-04 0.79 15.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.041 sec * total energy : -139.4124628 Eh change -0.1715534E-01 Eh gradient norm : 0.0453675 Eh/α predicted -0.1448382E-01 ( -15.57%) displ. norm : 0.5741372 α lambda -0.1668133E-01 maximum displ.: 0.1919406 α in ANC's #74, #70, #41, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -141.3320760 -0.141332E+03 0.471E-01 0.71 0.0 T 2 -141.3270691 0.500696E-02 0.891E-01 0.90 1.0 T 3 -141.3363495 -0.928041E-02 0.171E-01 0.81 1.0 T 4 -141.3366030 -0.253470E-03 0.936E-02 0.77 1.0 T 5 -141.3366613 -0.583864E-04 0.634E-02 0.78 1.0 T 6 -141.3367017 -0.403748E-04 0.260E-02 0.78 1.0 T 7 -141.3367065 -0.479232E-05 0.101E-02 0.78 1.0 T 8 -141.3367072 -0.718015E-06 0.767E-03 0.78 1.3 T 9 -141.3367079 -0.699935E-06 0.574E-03 0.78 1.8 T 10 -141.3367082 -0.287696E-06 0.380E-03 0.78 2.7 T 11 -141.3367085 -0.262476E-06 0.281E-03 0.78 3.6 T 12 -141.3367087 -0.176968E-06 0.240E-03 0.78 4.2 T 13 -141.3367088 -0.132118E-06 0.112E-03 0.78 9.0 T 14 -141.3367088 -0.430766E-07 0.604E-04 0.78 16.7 T 15 -141.3367088 -0.435261E-08 0.402E-04 0.78 25.1 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -139.4151690 Eh change -0.2706123E-02 Eh gradient norm : 0.0584749 Eh/α predicted -0.1109007E-01 ( 309.81%) displ. norm : 0.3079105 α lambda -0.1000492E-01 maximum displ.: 0.1410395 α in ANC's #42, #45, #41, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -141.3181819 -0.141318E+03 0.258E-01 0.84 0.0 T 2 -141.3179431 0.238811E-03 0.292E-01 0.79 1.0 T 3 -141.3186732 -0.730183E-03 0.149E-01 0.82 1.0 T 4 -141.3186332 0.399909E-04 0.106E-01 0.83 1.0 T 5 -141.3187580 -0.124807E-03 0.288E-02 0.82 1.0 T 6 -141.3187663 -0.828867E-05 0.105E-02 0.82 1.0 T 7 -141.3187684 -0.201937E-05 0.622E-03 0.82 1.6 T 8 -141.3187687 -0.295584E-06 0.586E-03 0.82 1.7 T 9 -141.3187688 -0.106656E-06 0.126E-03 0.82 8.0 T 10 -141.3187688 -0.176866E-07 0.899E-04 0.82 11.2 T 11 -141.3187688 -0.515593E-08 0.735E-04 0.82 13.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.041 sec * total energy : -139.4191569 Eh change -0.3987897E-02 Eh gradient norm : 0.0153424 Eh/α predicted -0.5476751E-02 ( 37.33%) displ. norm : 0.2791493 α lambda -0.2764496E-02 maximum displ.: 0.1675004 α in ANC's #42, #44, #24, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -141.3024364 -0.141302E+03 0.264E-01 0.86 0.0 T 2 -141.3011600 0.127639E-02 0.484E-01 0.77 1.0 T 3 -141.3031364 -0.197637E-02 0.998E-02 0.82 1.0 T 4 -141.3029484 0.188042E-03 0.114E-01 0.85 1.0 T 5 -141.3031769 -0.228564E-03 0.470E-02 0.83 1.0 T 6 -141.3031956 -0.186684E-04 0.140E-02 0.83 1.0 T 7 -141.3031966 -0.103459E-05 0.522E-03 0.83 1.9 T 8 -141.3031964 0.187169E-06 0.461E-03 0.83 2.2 T 9 -141.3031968 -0.333609E-06 0.176E-03 0.83 5.7 T 10 -141.3031968 -0.203000E-07 0.117E-03 0.83 8.7 T 11 -141.3031968 -0.316830E-07 0.592E-04 0.83 17.1 T 12 -141.3031968 -0.301605E-08 0.371E-04 0.83 27.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.040 sec * total energy : -139.4193084 Eh change -0.1515731E-03 Eh gradient norm : 0.0259057 Eh/α predicted -0.1489962E-02 ( 883.00%) displ. norm : 0.1824060 α lambda -0.1875133E-02 maximum displ.: 0.0530616 α in ANC's #23, #24, #34, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -141.3149115 -0.141315E+03 0.136E-01 0.78 0.0 T 2 -141.3144821 0.429391E-03 0.269E-01 0.83 1.0 T 3 -141.3151353 -0.653176E-03 0.477E-02 0.81 1.0 T 4 -141.3151132 0.221200E-04 0.523E-02 0.79 1.0 T 5 -141.3151499 -0.366657E-04 0.279E-02 0.80 1.0 T 6 -141.3151563 -0.645590E-05 0.749E-03 0.80 1.3 T 7 -141.3151567 -0.368291E-06 0.345E-03 0.80 2.9 T 8 -141.3151567 -0.338414E-07 0.252E-03 0.80 4.0 T 9 -141.3151568 -0.853502E-07 0.105E-03 0.80 9.7 T 10 -141.3151568 -0.158896E-07 0.863E-04 0.80 11.7 T 11 -141.3151568 -0.168302E-07 0.720E-04 0.80 14.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -139.4204279 Eh change -0.1119504E-02 Eh gradient norm : 0.0111733 Eh/α predicted -0.9687895E-03 ( -13.46%) displ. norm : 0.1861256 α lambda -0.4715233E-03 maximum displ.: 0.0745698 α in ANC's #23, #12, #24, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -141.3178514 -0.141318E+03 0.764E-02 0.79 0.0 T 2 -141.3176214 0.230012E-03 0.180E-01 0.83 1.0 T 3 -141.3179803 -0.358847E-03 0.308E-02 0.81 1.0 T 4 -141.3180025 -0.221912E-04 0.188E-02 0.80 1.0 T 5 -141.3180034 -0.981695E-06 0.168E-02 0.80 1.0 T 6 -141.3180069 -0.346558E-05 0.440E-03 0.81 2.3 T 7 -141.3180071 -0.228789E-06 0.250E-03 0.81 4.0 T 8 -141.3180072 -0.643528E-07 0.152E-03 0.80 6.7 T 9 -141.3180072 -0.224136E-07 0.952E-04 0.80 10.6 T 10 -141.3180072 -0.159256E-07 0.708E-04 0.80 14.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.041 sec * total energy : -139.4207025 Eh change -0.2745876E-03 Eh gradient norm : 0.0063470 Eh/α predicted -0.2439332E-03 ( -11.16%) displ. norm : 0.1995354 α lambda -0.2470539E-03 maximum displ.: 0.0800449 α in ANC's #23, #12, #24, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -141.3163818 -0.141316E+03 0.352E-02 0.79 0.0 T 2 -141.3163844 -0.259507E-05 0.331E-02 0.79 1.0 T 3 -141.3163897 -0.532407E-05 0.231E-02 0.79 1.0 T 4 -141.3163879 0.184715E-05 0.927E-03 0.79 1.1 T 5 -141.3163911 -0.321605E-05 0.559E-03 0.79 1.8 T 6 -141.3163913 -0.229872E-06 0.159E-03 0.79 6.4 T 7 -141.3163914 -0.169984E-07 0.125E-03 0.79 8.1 T 8 -141.3163914 -0.242241E-07 0.886E-04 0.79 11.4 T 9 -141.3163914 -0.126404E-07 0.575E-04 0.79 17.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.040 sec * total energy : -139.4208692 Eh change -0.1666462E-03 Eh gradient norm : 0.0074079 Eh/α predicted -0.1284551E-03 ( -22.92%) displ. norm : 0.1841765 α lambda -0.1546940E-03 maximum displ.: 0.0759700 α in ANC's #12, #23, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -141.3171776 -0.141317E+03 0.355E-02 0.79 0.0 T 2 -141.3171511 0.264565E-04 0.675E-02 0.78 1.0 T 3 -141.3171924 -0.413166E-04 0.142E-02 0.79 1.0 T 4 -141.3171845 0.793304E-05 0.176E-02 0.79 1.0 T 5 -141.3171932 -0.867155E-05 0.676E-03 0.79 1.5 T 6 -141.3171937 -0.515495E-06 0.226E-03 0.79 4.5 T 7 -141.3171938 -0.125833E-06 0.979E-04 0.79 10.3 T 8 -141.3171938 -0.919260E-08 0.776E-04 0.79 13.0 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.041 sec * total energy : -139.4209660 Eh change -0.9680054E-04 Eh gradient norm : 0.0023035 Eh/α predicted -0.7997370E-04 ( -17.38%) displ. norm : 0.1236632 α lambda -0.6481793E-04 maximum displ.: 0.0530618 α in ANC's #12, #11, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -141.3176855 -0.141318E+03 0.245E-02 0.79 0.0 T 2 -141.3176710 0.144984E-04 0.418E-02 0.78 1.0 T 3 -141.3176949 -0.238468E-04 0.118E-02 0.78 1.0 T 4 -141.3176932 0.160735E-05 0.101E-02 0.79 1.0 T 5 -141.3176955 -0.224202E-05 0.372E-03 0.78 2.7 T 6 -141.3176957 -0.185123E-06 0.146E-03 0.78 6.9 T 7 -141.3176957 -0.209915E-07 0.747E-04 0.78 13.5 T 8 -141.3176957 -0.108203E-07 0.583E-04 0.78 17.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.040 sec * total energy : -139.4210137 Eh change -0.4771905E-04 Eh gradient norm : 0.0018508 Eh/α predicted -0.3290726E-04 ( -31.04%) displ. norm : 0.2640882 α lambda -0.7484773E-04 maximum displ.: 0.1056477 α in ANC's #12, #11, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -141.3182245 -0.141318E+03 0.489E-02 0.78 0.0 T 2 -141.3182219 0.256725E-05 0.481E-02 0.77 1.0 T 3 -141.3182393 -0.174256E-04 0.284E-02 0.78 1.0 T 4 -141.3182356 0.371850E-05 0.166E-02 0.78 1.0 T 5 -141.3182426 -0.696940E-05 0.537E-03 0.78 1.9 T 6 -141.3182428 -0.219006E-06 0.183E-03 0.78 5.5 T 7 -141.3182428 0.738666E-08 0.155E-03 0.78 6.5 T 8 -141.3182428 -0.270043E-07 0.730E-04 0.78 13.8 T 9 -141.3182428 -0.866140E-08 0.425E-04 0.78 23.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.041 sec * total energy : -139.4210765 Eh change -0.6285016E-04 Eh gradient norm : 0.0022283 Eh/α predicted -0.3858609E-04 ( -38.61%) displ. norm : 0.0868032 α lambda -0.3738265E-04 maximum displ.: 0.0358620 α in ANC's #11, #2, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -141.3185177 -0.141319E+03 0.157E-02 0.78 0.0 T 2 -141.3185148 0.292528E-05 0.234E-02 0.77 1.0 T 3 -141.3185194 -0.461070E-05 0.774E-03 0.77 1.3 T 4 -141.3185188 0.627467E-06 0.669E-03 0.78 1.5 T 5 -141.3185195 -0.758435E-06 0.128E-03 0.78 7.9 T 6 -141.3185195 -0.485832E-08 0.859E-04 0.77 11.8 T 7 -141.3185195 -0.569781E-08 0.469E-04 0.77 21.5 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -139.4211062 Eh change -0.2965014E-04 Eh gradient norm : 0.0019061 Eh/α predicted -0.1883295E-04 ( -36.48%) displ. norm : 0.2533039 α lambda -0.5830104E-04 maximum displ.: 0.1098220 α in ANC's #11, #2, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -141.3183386 -0.141318E+03 0.355E-02 0.77 0.0 T 2 -141.3183389 -0.280558E-06 0.294E-02 0.77 1.0 T 3 -141.3183398 -0.865027E-06 0.262E-02 0.77 1.0 T 4 -141.3183411 -0.134853E-05 0.996E-03 0.77 1.0 T 5 -141.3183419 -0.808999E-06 0.380E-03 0.77 2.7 T 6 -141.3183420 -0.832057E-07 0.117E-03 0.77 8.6 T 7 -141.3183420 -0.214743E-08 0.694E-04 0.77 14.6 T 8 -141.3183420 -0.720541E-08 0.440E-04 0.77 22.9 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.040 sec * total energy : -139.4211541 Eh change -0.4791150E-04 Eh gradient norm : 0.0018278 Eh/α predicted -0.2998411E-04 ( -37.42%) displ. norm : 0.1120447 α lambda -0.2100538E-04 maximum displ.: 0.0526339 α in ANC's #11, #3, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -141.3186404 -0.141319E+03 0.150E-02 0.77 0.0 T 2 -141.3186399 0.497424E-06 0.129E-02 0.76 1.0 T 3 -141.3186403 -0.310234E-06 0.130E-02 0.77 1.0 T 4 -141.3186403 -0.345130E-07 0.475E-03 0.77 2.1 T 5 -141.3186410 -0.733785E-06 0.100E-03 0.77 10.1 T 6 -141.3186410 -0.688601E-09 0.758E-04 0.76 13.3 T 7 -141.3186410 -0.731148E-08 0.346E-04 0.77 29.2 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.040 sec * total energy : -139.4211812 Eh change -0.2709354E-04 Eh gradient norm : 0.0014401 Eh/α predicted -0.1056593E-04 ( -61.00%) displ. norm : 0.2601849 α lambda -0.4949558E-04 maximum displ.: 0.1190705 α in ANC's #3, #11, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -141.3186140 -0.141319E+03 0.355E-02 0.75 0.0 T 2 -141.3186120 0.198084E-05 0.334E-02 0.76 1.0 T 3 -141.3186146 -0.260526E-05 0.268E-02 0.75 1.0 T 4 -141.3186148 -0.214569E-06 0.909E-03 0.75 1.1 T 5 -141.3186167 -0.186023E-05 0.261E-03 0.76 3.9 T 6 -141.3186167 -0.252797E-07 0.135E-03 0.76 7.5 T 7 -141.3186167 -0.246588E-07 0.628E-04 0.76 16.1 T 8 -141.3186167 -0.405566E-08 0.558E-04 0.76 18.1 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.041 sec * total energy : -139.4212317 Eh change -0.5049685E-04 Eh gradient norm : 0.0019376 Eh/α predicted -0.2549357E-04 ( -49.51%) displ. norm : 0.2788864 α lambda -0.3593648E-04 maximum displ.: 0.1306496 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -141.3189896 -0.141319E+03 0.390E-02 0.76 0.0 T 2 -141.3189818 0.771436E-05 0.423E-02 0.75 1.0 T 3 -141.3189935 -0.116945E-04 0.267E-02 0.75 1.0 T 4 -141.3189875 0.606702E-05 0.156E-02 0.76 1.0 T 5 -141.3189953 -0.785429E-05 0.403E-03 0.75 2.5 T 6 -141.3189954 -0.670474E-07 0.169E-03 0.75 6.0 T 7 -141.3189954 -0.554361E-07 0.739E-04 0.75 13.7 T 8 -141.3189955 -0.814816E-08 0.635E-04 0.75 15.9 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.040 sec * total energy : -139.4212660 Eh change -0.3430431E-04 Eh gradient norm : 0.0030033 Eh/α predicted -0.1859241E-04 ( -45.80%) displ. norm : 0.1600289 α lambda -0.2730038E-04 maximum displ.: 0.0763649 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -141.3187211 -0.141319E+03 0.217E-02 0.75 0.0 T 2 -141.3187208 0.369264E-06 0.189E-02 0.75 1.0 T 3 -141.3187215 -0.712348E-06 0.174E-02 0.75 1.0 T 4 -141.3187213 0.193174E-06 0.510E-03 0.75 2.0 T 5 -141.3187224 -0.111821E-05 0.147E-03 0.75 6.9 T 6 -141.3187224 -0.160099E-07 0.528E-04 0.75 19.1 T 7 -141.3187224 -0.108082E-08 0.356E-04 0.75 28.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.040 sec * total energy : -139.4212897 Eh change -0.2372152E-04 Eh gradient norm : 0.0019055 Eh/α predicted -0.1400199E-04 ( -40.97%) displ. norm : 0.3957384 α lambda -0.5174309E-04 maximum displ.: 0.1903209 α in ANC's #3, #2, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -141.3186390 -0.141319E+03 0.557E-02 0.75 0.0 T 2 -141.3186402 -0.120217E-05 0.387E-02 0.75 1.0 T 3 -141.3186335 0.676316E-05 0.525E-02 0.74 1.0 T 4 -141.3186410 -0.757085E-05 0.919E-03 0.74 1.1 T 5 -141.3186456 -0.450705E-05 0.230E-03 0.75 4.4 T 6 -141.3186456 -0.270774E-07 0.180E-03 0.75 5.6 T 7 -141.3186456 -0.192694E-07 0.844E-04 0.75 12.0 T 8 -141.3186456 -0.167564E-07 0.536E-04 0.75 18.9 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.040 sec * total energy : -139.4213426 Eh change -0.5285625E-04 Eh gradient norm : 0.0016056 Eh/α predicted -0.2767455E-04 ( -47.64%) displ. norm : 0.2347848 α lambda -0.2335430E-04 maximum displ.: 0.1171516 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -141.3186815 -0.141319E+03 0.311E-02 0.75 0.0 T 2 -141.3186811 0.429598E-06 0.222E-02 0.74 1.0 T 3 -141.3186780 0.305890E-05 0.296E-02 0.75 1.0 T 4 -141.3186816 -0.363041E-05 0.654E-03 0.75 1.5 T 5 -141.3186833 -0.162047E-05 0.164E-03 0.75 6.2 T 6 -141.3186833 -0.347822E-07 0.895E-04 0.75 11.3 T 7 -141.3186833 -0.469376E-08 0.596E-04 0.75 16.9 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.040 sec * total energy : -139.4213694 Eh change -0.2684803E-04 Eh gradient norm : 0.0013046 Eh/α predicted -0.1196786E-04 ( -55.42%) displ. norm : 0.2216818 α lambda -0.2412984E-04 maximum displ.: 0.1116530 α in ANC's #2, #3, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -141.3192163 -0.141319E+03 0.282E-02 0.75 0.0 T 2 -141.3192141 0.211962E-05 0.277E-02 0.75 1.0 T 3 -141.3192167 -0.256772E-05 0.202E-02 0.75 1.0 T 4 -141.3192162 0.486367E-06 0.892E-03 0.75 1.1 T 5 -141.3192178 -0.157327E-05 0.203E-03 0.75 5.0 T 6 -141.3192178 -0.271987E-07 0.101E-03 0.75 10.0 T 7 -141.3192179 -0.229260E-07 0.474E-04 0.75 21.3 T 8 -141.3192179 -0.137413E-08 0.444E-04 0.75 22.8 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.041 sec * total energy : -139.4213975 Eh change -0.2804595E-04 Eh gradient norm : 0.0011503 Eh/α predicted -0.1232999E-04 ( -56.04%) displ. norm : 0.2834077 α lambda -0.2722790E-04 maximum displ.: 0.1463996 α in ANC's #2, #3, #5, ... * RMSD in coord.: 0.3034133 α energy gain -0.2608997E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9773688887321802E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010081 0.010095 0.010109 0.010137 0.010224 0.010380 0.010486 0.010632 0.010748 0.010828 0.010930 Highest eigenvalues 1.968615 1.970796 2.028808 2.032146 2.032866 2.445325 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -141.3183618 -0.141318E+03 0.328E-02 0.75 0.0 T 2 -141.3183614 0.408758E-06 0.246E-02 0.75 1.0 T 3 -141.3183601 0.127064E-05 0.281E-02 0.75 1.0 T 4 -141.3183621 -0.196750E-05 0.620E-03 0.75 1.6 T 5 -141.3183626 -0.579041E-06 0.168E-03 0.75 6.0 T 6 -141.3183627 -0.371339E-07 0.611E-04 0.75 16.5 T 7 -141.3183627 -0.240593E-08 0.486E-04 0.75 20.8 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.040 sec * total energy : -139.4214272 Eh change -0.2971409E-04 Eh gradient norm : 0.0011424 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0375862 α lambda -0.1093175E-04 maximum displ.: 0.0123066 α in ANC's #2, #27, #23, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -141.3189123 -0.141319E+03 0.737E-03 0.75 0.0 T 2 -141.3189122 0.103628E-06 0.688E-03 0.75 1.5 T 3 -141.3189125 -0.249193E-06 0.583E-03 0.75 1.7 T 4 -141.3189125 0.257863E-07 0.257E-03 0.75 3.9 T 5 -141.3189126 -0.173650E-06 0.973E-04 0.75 10.4 T 6 -141.3189126 -0.741252E-08 0.333E-04 0.75 30.3 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.040 sec * total energy : -139.4214394 Eh change -0.1219688E-04 Eh gradient norm : 0.0006533 Eh/α predicted -0.5474887E-05 ( -55.11%) displ. norm : 0.1370797 α lambda -0.2806141E-04 maximum displ.: 0.0461842 α in ANC's #2, #27, #12, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -141.3194988 -0.141319E+03 0.340E-02 0.75 0.0 T 2 -141.3194970 0.177172E-05 0.336E-02 0.74 1.0 T 3 -141.3195031 -0.605436E-05 0.226E-02 0.74 1.0 T 4 -141.3195027 0.351987E-06 0.117E-02 0.75 1.0 T 5 -141.3195049 -0.221384E-05 0.319E-03 0.74 3.2 T 6 -141.3195050 -0.857122E-07 0.157E-03 0.74 6.4 T 7 -141.3195050 0.245620E-08 0.106E-03 0.74 9.6 T 8 -141.3195050 -0.104076E-07 0.512E-04 0.74 19.7 T 9 -141.3195050 -0.555437E-08 0.336E-04 0.74 30.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.041 sec * total energy : -139.4214199 Eh change 0.1951877E-04 Eh gradient norm : 0.0049904 Eh/α predicted -0.1415416E-04 (-172.52%) displ. norm : 0.0779697 α lambda -0.7222049E-04 maximum displ.: 0.0280447 α in ANC's #2, #12, #17, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -141.3193215 -0.141319E+03 0.190E-02 0.75 0.0 T 2 -141.3193221 -0.579423E-06 0.125E-02 0.75 1.0 T 3 -141.3193206 0.146624E-05 0.200E-02 0.74 1.0 T 4 -141.3193225 -0.188238E-05 0.312E-03 0.74 3.2 T 5 -141.3193228 -0.350215E-06 0.110E-03 0.75 9.1 T 6 -141.3193228 -0.404080E-08 0.737E-04 0.75 13.7 T 7 -141.3193228 0.136561E-08 0.617E-04 0.75 16.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.040 sec * total energy : -139.4214593 Eh change -0.3940661E-04 Eh gradient norm : 0.0019787 Eh/α predicted -0.3633362E-04 ( -7.80%) displ. norm : 0.0486026 α lambda -0.1778077E-04 maximum displ.: 0.0229859 α in ANC's #23, #27, #47, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -141.3188101 -0.141319E+03 0.139E-02 0.75 0.0 T 2 -141.3188098 0.249954E-06 0.150E-02 0.75 1.0 T 3 -141.3188109 -0.104053E-05 0.832E-03 0.75 1.2 T 4 -141.3188108 0.674988E-07 0.458E-03 0.75 2.2 T 5 -141.3188111 -0.281257E-06 0.173E-03 0.75 5.8 T 6 -141.3188111 -0.202443E-07 0.745E-04 0.75 13.6 T 7 -141.3188111 -0.104393E-08 0.422E-04 0.75 23.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -139.4214704 Eh change -0.1117396E-04 Eh gradient norm : 0.0011258 Eh/α predicted -0.8900947E-05 ( -20.34%) displ. norm : 0.0457019 α lambda -0.6176376E-05 maximum displ.: 0.0220576 α in ANC's #2, #12, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -141.3188492 -0.141319E+03 0.849E-03 0.75 0.0 T 2 -141.3188491 0.761580E-07 0.706E-03 0.75 1.4 T 3 -141.3188491 -0.635619E-07 0.631E-03 0.75 1.6 T 4 -141.3188493 -0.112612E-06 0.283E-03 0.75 3.6 T 5 -141.3188493 -0.499754E-07 0.488E-04 0.75 20.7 T 6 -141.3188493 -0.155359E-08 0.300E-04 0.75 33.6 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.040 sec * total energy : -139.4214782 Eh change -0.7760189E-05 Eh gradient norm : 0.0005643 Eh/α predicted -0.3096798E-05 ( -60.09%) displ. norm : 0.1674963 α lambda -0.1655606E-04 maximum displ.: 0.0785199 α in ANC's #2, #12, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -141.3188491 -0.141319E+03 0.283E-02 0.75 0.0 T 2 -141.3188488 0.282136E-06 0.203E-02 0.75 1.0 T 3 -141.3188466 0.220383E-05 0.271E-02 0.75 1.0 T 4 -141.3188495 -0.289725E-05 0.668E-03 0.75 1.5 T 5 -141.3188504 -0.913093E-06 0.164E-03 0.75 6.2 T 6 -141.3188504 -0.191189E-07 0.923E-04 0.75 10.9 T 7 -141.3188504 -0.191307E-09 0.616E-04 0.75 16.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.040 sec * total energy : -139.4214948 Eh change -0.1663688E-04 Eh gradient norm : 0.0007897 Eh/α predicted -0.8384150E-05 ( -49.61%) displ. norm : 0.1652929 α lambda 0.1234153E-05 maximum displ.: 0.0774674 α in ANC's #2, #12, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -141.3185548 -0.141319E+03 0.279E-02 0.75 0.0 T 2 -141.3185546 0.192943E-06 0.199E-02 0.75 1.0 T 3 -141.3185525 0.211030E-05 0.264E-02 0.75 1.0 T 4 -141.3185552 -0.278554E-05 0.636E-03 0.75 1.6 T 5 -141.3185560 -0.782396E-06 0.168E-03 0.75 6.0 T 6 -141.3185561 -0.191398E-07 0.918E-04 0.75 11.0 T 7 -141.3185561 -0.531003E-09 0.640E-04 0.75 15.8 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.040 sec * total energy : -139.4214946 Eh change 0.2065260E-06 Eh gradient norm : 0.0020242 Eh/α predicted 0.6237263E-06 ( 202.01%) displ. norm : 0.0193394 α lambda -0.1199705E-04 maximum displ.: 0.0092721 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -141.3186346 -0.141319E+03 0.647E-03 0.75 0.0 T 2 -141.3186346 0.186965E-07 0.653E-03 0.75 1.5 T 3 -141.3186347 -0.122862E-06 0.408E-03 0.75 2.5 T 4 -141.3186348 -0.385406E-07 0.155E-03 0.75 6.5 T 5 -141.3186348 -0.223659E-07 0.432E-04 0.75 23.4 T 6 -141.3186348 -0.693063E-09 0.224E-04 0.75 45.1 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.040 sec * total energy : -139.4215035 Eh change -0.8862872E-05 Eh gradient norm : 0.0013398 Eh/α predicted -0.6002450E-05 ( -32.27%) displ. norm : 0.0547644 α lambda -0.1136414E-04 maximum displ.: 0.0271718 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -141.3192248 -0.141319E+03 0.119E-02 0.75 0.0 T 2 -141.3192245 0.367003E-06 0.146E-02 0.75 1.0 T 3 -141.3192252 -0.771301E-06 0.635E-03 0.75 1.6 T 4 -141.3192252 0.882528E-08 0.412E-03 0.75 2.5 T 5 -141.3192253 -0.120863E-06 0.885E-04 0.75 11.4 T 6 -141.3192253 -0.981541E-08 0.356E-04 0.75 28.4 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.040 sec * total energy : -139.4215120 Eh change -0.8526167E-05 Eh gradient norm : 0.0010115 Eh/α predicted -0.5691995E-05 ( -33.24%) displ. norm : 0.0624985 α lambda -0.4849934E-05 maximum displ.: 0.0349574 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -141.3190863 -0.141319E+03 0.814E-03 0.75 0.0 T 2 -141.3190863 0.613109E-07 0.641E-03 0.75 1.6 T 3 -141.3190862 0.711263E-07 0.666E-03 0.75 1.5 T 4 -141.3190864 -0.167641E-06 0.179E-03 0.75 5.6 T 5 -141.3190864 -0.157258E-07 0.342E-04 0.75 29.5 T 6 -141.3190864 -0.120772E-08 0.118E-04 0.75 85.4 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.040 sec * total energy : -139.4215184 Eh change -0.6345226E-05 Eh gradient norm : 0.0006904 Eh/α predicted -0.2430885E-05 ( -61.69%) displ. norm : 0.1455340 α lambda -0.1105532E-04 maximum displ.: 0.0812117 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -141.3187379 -0.141319E+03 0.183E-02 0.75 0.0 T 2 -141.3187378 0.923459E-07 0.142E-02 0.75 1.0 T 3 -141.3187377 0.124482E-06 0.135E-02 0.75 1.0 T 4 -141.3187383 -0.612942E-06 0.262E-03 0.75 3.9 T 5 -141.3187384 -0.840139E-07 0.159E-03 0.75 6.4 T 6 -141.3187384 -0.998421E-08 0.380E-04 0.75 26.6 T 7 -141.3187384 -0.172179E-09 0.496E-04 0.75 20.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.040 sec * total energy : -139.4215301 Eh change -0.1175631E-04 Eh gradient norm : 0.0005626 Eh/α predicted -0.5581604E-05 ( -52.52%) displ. norm : 0.1672995 α lambda -0.8309221E-05 maximum displ.: 0.0948238 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -141.3183481 -0.141318E+03 0.184E-02 0.75 0.0 T 2 -141.3183479 0.160710E-06 0.132E-02 0.75 1.0 T 3 -141.3183469 0.989748E-06 0.174E-02 0.75 1.0 T 4 -141.3183482 -0.128439E-05 0.329E-03 0.75 3.1 T 5 -141.3183483 -0.887485E-07 0.837E-04 0.75 12.1 T 6 -141.3183483 -0.695363E-08 0.270E-04 0.75 37.5 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.040 sec * total energy : -139.4215395 Eh change -0.9410704E-05 Eh gradient norm : 0.0007986 Eh/α predicted -0.4208769E-05 ( -55.28%) displ. norm : 0.1426534 α lambda -0.6512396E-05 maximum displ.: 0.0822346 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -141.3183551 -0.141318E+03 0.142E-02 0.75 0.0 T 2 -141.3183551 -0.113077E-07 0.879E-03 0.75 1.1 T 3 -141.3183539 0.120360E-05 0.135E-02 0.75 1.0 T 4 -141.3183551 -0.120816E-05 0.198E-03 0.75 5.1 T 5 -141.3183552 -0.126330E-06 0.625E-04 0.75 16.2 T 6 -141.3183552 -0.229713E-08 0.302E-04 0.75 33.5 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.040 sec * total energy : -139.4215481 Eh change -0.8601726E-05 Eh gradient norm : 0.0007200 Eh/α predicted -0.3287108E-05 ( -61.79%) displ. norm : 0.1642709 α lambda -0.8787068E-05 maximum displ.: 0.0964628 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -141.3186501 -0.141319E+03 0.151E-02 0.75 0.0 T 2 -141.3186499 0.131211E-06 0.108E-02 0.75 1.0 T 3 -141.3186490 0.898377E-06 0.161E-02 0.75 1.0 T 4 -141.3186499 -0.821937E-06 0.374E-03 0.75 2.7 T 5 -141.3186504 -0.569538E-06 0.654E-04 0.75 15.4 T 6 -141.3186504 -0.546206E-08 0.396E-04 0.75 25.5 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.040 sec * total energy : -139.4215597 Eh change -0.1161541E-04 Eh gradient norm : 0.0003734 Eh/α predicted -0.4449702E-05 ( -61.69%) displ. norm : 0.2247450 α lambda -0.1184336E-04 maximum displ.: 0.1329706 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -141.3187260 -0.141319E+03 0.200E-02 0.75 0.0 T 2 -141.3187259 0.102108E-06 0.142E-02 0.75 1.0 T 3 -141.3187251 0.821646E-06 0.189E-02 0.75 1.0 T 4 -141.3187260 -0.969950E-06 0.441E-03 0.75 2.3 T 5 -141.3187265 -0.425151E-06 0.101E-03 0.75 10.0 T 6 -141.3187265 -0.110120E-07 0.501E-04 0.75 20.2 T 7 -141.3187265 -0.792767E-09 0.400E-04 0.75 25.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.040 sec * total energy : -139.4215751 Eh change -0.1537722E-04 Eh gradient norm : 0.0005129 Eh/α predicted -0.6058265E-05 ( -60.60%) displ. norm : 0.2792648 α lambda -0.1382230E-04 maximum displ.: 0.1657720 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -141.3187830 -0.141319E+03 0.247E-02 0.75 0.0 T 2 -141.3187828 0.229421E-06 0.177E-02 0.75 1.0 T 3 -141.3187814 0.138546E-05 0.242E-02 0.75 1.0 T 4 -141.3187830 -0.161850E-05 0.465E-03 0.75 2.2 T 5 -141.3187836 -0.561308E-06 0.120E-03 0.75 8.4 T 6 -141.3187836 -0.141529E-07 0.531E-04 0.75 19.0 T 7 -141.3187836 -0.318465E-09 0.411E-04 0.75 24.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.040 sec * total energy : -139.4215934 Eh change -0.1829956E-04 Eh gradient norm : 0.0007528 Eh/α predicted -0.7153533E-05 ( -60.91%) displ. norm : 0.3367444 α lambda -0.1632514E-04 maximum displ.: 0.1999660 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -141.3186852 -0.141319E+03 0.306E-02 0.75 0.0 T 2 -141.3186849 0.367653E-06 0.214E-02 0.75 1.0 T 3 -141.3186824 0.245997E-05 0.295E-02 0.75 1.0 T 4 -141.3186854 -0.298557E-05 0.516E-03 0.75 2.0 T 5 -141.3186858 -0.426950E-06 0.131E-03 0.75 7.7 T 6 -141.3186858 -0.124940E-07 0.583E-04 0.75 17.3 T 7 -141.3186858 -0.486040E-09 0.394E-04 0.75 25.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.040 sec * total energy : -139.4216146 Eh change -0.2113647E-04 Eh gradient norm : 0.0008531 Eh/α predicted -0.8577303E-05 ( -59.42%) displ. norm : 0.3759173 α lambda -0.1711225E-04 maximum displ.: 0.2233263 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -141.3185205 -0.141319E+03 0.351E-02 0.75 0.0 T 2 -141.3185202 0.266028E-06 0.240E-02 0.74 1.0 T 3 -141.3185173 0.289511E-05 0.324E-02 0.75 1.0 T 4 -141.3185208 -0.349916E-05 0.477E-03 0.75 2.1 T 5 -141.3185211 -0.326679E-06 0.125E-03 0.74 8.1 T 6 -141.3185211 -0.151717E-07 0.613E-04 0.74 16.5 T 7 -141.3185211 -0.910291E-09 0.394E-04 0.74 25.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.040 sec * total energy : -139.4216356 Eh change -0.2106048E-04 Eh gradient norm : 0.0006820 Eh/α predicted -0.9095948E-05 ( -56.81%) displ. norm : 0.3663995 α lambda -0.1412744E-04 maximum displ.: 0.2183232 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -141.3185499 -0.141319E+03 0.351E-02 0.74 0.0 T 2 -141.3185494 0.509560E-06 0.244E-02 0.74 1.0 T 3 -141.3185461 0.327710E-05 0.321E-02 0.75 1.0 T 4 -141.3185501 -0.394774E-05 0.586E-03 0.74 1.7 T 5 -141.3185511 -0.967473E-06 0.163E-03 0.74 6.2 T 6 -141.3185511 -0.267445E-07 0.683E-04 0.74 14.8 T 7 -141.3185511 -0.266851E-09 0.446E-04 0.74 22.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.041 sec * total energy : -139.4216503 Eh change -0.1470995E-04 Eh gradient norm : 0.0006211 Eh/α predicted -0.7489153E-05 ( -49.09%) displ. norm : 0.1841503 α lambda -0.5665181E-05 maximum displ.: 0.1102372 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -141.3188070 -0.141319E+03 0.180E-02 0.74 0.0 T 2 -141.3188070 -0.153561E-07 0.122E-02 0.74 1.0 T 3 -141.3188064 0.630280E-06 0.154E-02 0.74 1.0 T 4 -141.3188070 -0.663839E-06 0.306E-03 0.74 3.3 T 5 -141.3188074 -0.379415E-06 0.111E-03 0.74 9.1 T 6 -141.3188074 -0.645551E-08 0.358E-04 0.74 28.2 T 7 -141.3188074 -0.709235E-09 0.230E-04 0.74 44.0 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.042 sec * total energy : -139.4216563 Eh change -0.6012640E-05 Eh gradient norm : 0.0003314 Eh/α predicted -0.2877532E-05 ( -52.14%) displ. norm : 0.1300701 α lambda -0.4169248E-05 maximum displ.: 0.0768193 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -141.3190769 -0.141319E+03 0.135E-02 0.74 0.0 T 2 -141.3190770 -0.388794E-07 0.952E-03 0.74 1.1 T 3 -141.3190769 0.119500E-06 0.109E-02 0.74 1.0 T 4 -141.3190770 -0.119134E-06 0.311E-03 0.74 3.2 T 5 -141.3190773 -0.355029E-06 0.654E-04 0.74 15.5 T 6 -141.3190773 -0.275924E-08 0.400E-04 0.74 25.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.041 sec * total energy : -139.4216610 Eh change -0.4667926E-05 Eh gradient norm : 0.0003034 Eh/α predicted -0.2102899E-05 ( -54.95%) displ. norm : 0.1266354 α lambda -0.4019771E-05 maximum displ.: 0.0724623 α in ANC's #2, #1, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 42 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0263535 Eh -16.5371 kcal/mol total RMSD : 0.5281654 a0 0.2795 Å total power (kW/mol): -1.6474080 (step) -12.8718 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.375 sec optimizer setup ... 0 min, 0.001 sec ( 0.017%) model hessian ... 0 min, 0.204 sec ( 3.800%) ANC generation ... 0 min, 0.014 sec ( 0.258%) coordinate transformation ... 0 min, 0.004 sec ( 0.067%) single point calculation ... 0 min, 5.014 sec ( 93.279%) optimization log ... 0 min, 0.086 sec ( 1.597%) hessian update ... 0 min, 0.003 sec ( 0.047%) rational function ... 0 min, 0.010 sec ( 0.180%) ================ final structure: ================ 98 xtb: 6.5.1 (b24c23e) N -3.93738917300513 -3.70403529759260 2.86824389808000 C -3.68816942394144 -4.44876888055105 1.66034290225985 C -3.23164097003292 -5.85143150489020 2.04871462505359 N -4.10701557102883 -6.36841482459150 3.10362532060851 C -5.36073154375889 -6.88259800890817 2.53140059446857 C -6.57060851034935 -6.40758517713698 3.35119958301262 N -6.36138921431355 -5.03680075590915 3.73489378689217 Mo -4.48616132788045 -4.74814886674015 4.42394823840434 N -2.73346739748500 -5.36829282232218 5.19589633935141 C -2.31217115920402 -6.68140555818953 4.76154804657316 C -3.41390403704709 -7.35545650868469 3.92797266120416 H -2.08175756320522 -7.34005027928030 5.61307489371479 H -1.38416865086324 -6.61927133243859 4.16064577401575 H -4.15192956882869 -7.78577686175367 4.61030299847254 H -2.98532837249887 -8.16314777384242 3.31248565915641 H -7.47316771180034 -6.54178221362149 2.73955717677461 H -6.68904364558422 -7.05278232659415 4.24281173618843 H -5.46590599564247 -6.47451036031031 1.52272126246922 H -5.33858072463012 -7.97784136197245 2.45996877071358 H -2.90779284356810 -3.99419137577953 1.03286174193944 H -4.60582128824912 -4.51076809024283 1.04402772121385 H -2.22482803545769 -5.76664159266153 2.45710124451190 H -3.20749619925478 -6.52949404187493 1.18296903816091 C -4.33822152171118 -1.70879833506570 1.38243270203504 C -3.86632694519977 -2.27777154525056 2.72879942909119 C -2.44574966950615 -1.71600043018975 3.08894620511838 C -1.36483956688364 -2.15214821991247 2.15794380551886 C -0.68172971137351 -3.34182554224144 2.39553631795925 C 0.31000163071648 -3.77708289321612 1.53976659980329 C 0.64875931769636 -3.03071053152452 0.41469349477975 C 1.73527288643057 -3.48319644189772 -0.50034996191852 Cl 3.32017824169925 -2.76265848675709 0.01254293401177 C -0.02186327454083 -1.83490948720014 0.17974712192804 C -1.01294104140531 -1.40145834911965 1.03999322017455 C -8.64426981236866 -4.74819645379291 4.68718975896832 C -7.52123233436800 -4.20419391552936 3.78842444900268 C -8.06884323696860 -3.88943741284189 2.36067623632583 C -9.00015224376873 -2.72234055310668 2.37462399428719 C -10.37924666748694 -2.89410701034935 2.31991771974962 C -11.23288953618376 -1.80791553318915 2.36325973732168 C -10.72923445019496 -0.51524993374142 2.45839194482660 C -11.64964602224204 0.65652415414460 2.51863792705684 Cl -12.07911379908780 1.01856375907155 4.24311438993554 C -9.35047171896719 -0.33883504526189 2.52259694080997 C -8.50110167082673 -1.42664181144465 2.47919956678405 C -0.46112735065404 -4.97230987392066 6.16012795817268 C -1.98545564505025 -4.82950432974789 6.29389858475591 C -2.45279093827454 -5.33748302754279 7.70873930481980 C -2.12183831665167 -6.75494944449090 8.04939986816067 C -0.87103437544102 -7.10589610162897 8.55319446185513 C -0.56803161442903 -8.42027302972782 8.85443519312283 C -1.51478793584546 -9.42385457789002 8.68215891253488 C -1.18039886022069 -10.84595801145578 8.97751821653253 Cl -0.52195407324455 -11.64590313737310 7.48875928974055 C -2.77605955990266 -9.07501993341177 8.20678584544539 C -3.07451574803745 -7.76221832598132 7.90228861899591 H -5.31992050681752 -2.10778652672535 1.13601907311801 H -4.41571522798523 -0.62521286992130 1.44902075585883 H -3.65267195677438 -1.95240339505859 0.57522526692496 H -4.53648097625639 -1.86033706296617 3.49712730422563 H -2.50830120123004 -0.62599553927449 3.10376308979197 H -2.21614318030929 -2.07812187164390 4.09462554655042 H -0.95341184122259 -3.92630848817241 3.26277530191580 H 0.83426429046686 -4.70109636967201 1.74097440844639 H 1.58071278447794 -3.14696424933779 -1.52447268338182 H 1.88043916498411 -4.56172670218537 -0.46820758030310 H 0.24185349995774 -1.23827106538764 -0.68234499602322 H -1.51500566158044 -0.46476360868811 0.84372007546688 H -9.42020338933219 -3.99680576520712 4.81639925198061 H -9.09274401249510 -5.64061588338457 4.25715635247567 H -8.23533238143375 -5.00655608687007 5.66248311662756 H -7.18842603573601 -3.24401928513861 4.21010998494967 H -7.20048973046694 -3.66915790266355 1.73582813285358 H -8.57493571115952 -4.76930240763324 1.96217603303185 H -10.79023473672082 -3.89042098199048 2.23960393464084 H -12.30194507601981 -1.96142243438586 2.31989689052784 H -11.18826694042608 1.56480055904520 2.13451918485716 H -12.59587835457678 0.46449660902242 2.01538795413841 H -8.94569463459317 0.66016418045450 2.60234860109682 H -7.43214414318708 -1.27493186272966 2.52093336749009 H 0.03054045818093 -4.41044192055274 6.95114900067052 H -0.13021832259203 -4.57158870533562 5.20471499649411 H -0.15113903823355 -6.01146816144308 6.22770215520948 H -2.20917616929872 -3.75063700788114 6.30202333737311 H -3.53664688628036 -5.20698928768700 7.74663488141471 H -1.99270604048141 -4.67663011677683 8.44687030148236 H -0.12632807776046 -6.34121697432734 8.71859718956000 H 0.41212417488475 -8.67201373793702 9.23475059299501 H -2.05734522326361 -11.42749432062782 9.25748883813256 H -0.39905484920625 -10.94084960031160 9.72985948953646 H -3.52830362147054 -9.84077604013348 8.07907912102894 H -4.06059889552549 -7.50776675205684 7.54071515496692 N -4.86011400480086 -2.85574572672788 5.89001102287845 H -4.12589856465164 -2.15318470704203 5.85057230033370 H -4.91479642132517 -3.20142823488658 6.84509551198926 H -5.74482067673241 -2.39968818473304 5.67981715023539 N -5.24371628756320 -5.72706704723339 5.79729487818596 N -5.80835410355339 -6.29568183632393 6.59860290927761 Bond Distances (Angstroems) --------------------------- N1-C2=1.4408 N1-Mo8=1.9523 N1-C25=1.4348 C2-N1=1.4408 C2-C3=1.5254 C2-H20=1.0997 C2-H21=1.1071 C3-C2=1.5254 C3-N4=1.4651 C3-H22=1.0898 C3-H23=1.0999 N4-C3=1.4651 N4-C5=1.4709 N4-Mo8=2.1242 N4-C11=1.4609 C5-N4=1.4709 C5-C6=1.5367 C5-H18=1.0932 C5-H19=1.0978 C6-C5=1.5367 C6-N7=1.4388 C6-Mo8=2.8722 C6-H16=1.0985 C6-H17=1.1069 N7-C6=1.4388 N7-Mo8=2.0186 N7-C36=1.4288 Mo8-N1=1.9523 Mo8-N4=2.1242 Mo8-C6=2.8722 Mo8-N7=2.0186 Mo8-N9=2.0131 Mo8-C11=2.8625 Mo8-N93=2.4229 Mo8-N97=1.8489 N9-Mo8=2.0131 N9-C10=1.4458 N9-C47=1.4337 C10-N9=1.4458 C10-C11=1.5372 C10-H12=1.1009 C10-H13=1.1073 C11-N4=1.4609 C11-Mo8=2.8625 C11-C10=1.5372 C11-H14=1.0934 C11-H15=1.1022 H12-C10=1.1009 H13-C10=1.1073 H14-C11=1.0934 H15-C11=1.1022 H16-C6=1.0985 H17-C6=1.1069 H18-C5=1.0932 H19-C5=1.0978 H20-C2=1.0997 H21-C2=1.1071 H22-C3=1.0898 H23-C3=1.0999 C24-C25=1.5359 C24-H57=1.0880 C24-H58=1.0884 C24-H59=1.0867 C25-N1=1.4348 C25-C24=1.5359 C25-C26=1.5695 C25-H60=1.1017 C26-C25=1.5695 C26-C27=1.4918 C26-H61=1.0919 C26-H62=1.0933 C27-C26=1.4918 C27-C28=1.3923 C27-C34=1.3918 C28-C27=1.3923 C28-C29=1.3803 C28-H63=1.0805 C29-C28=1.3803 C29-C30=1.3920 C29-H64=1.0813 C30-C29=1.3920 C30-C31=1.4908 C30-C33=1.3910 C31-C30=1.4908 C31-Cl32=1.8150 C31-H65=1.0889 C31-H66=1.0887 Cl32-C31=1.8150 C33-C30=1.3910 C33-C34=1.3821 C33-H67=1.0811 C34-C27=1.3918 C34-C33=1.3821 C34-H68=1.0807 C35-C36=1.5378 C35-H69=1.0878 C35-H70=1.0874 C35-H71=1.0887 C36-N7=1.4288 C36-C35=1.5378 C36-C37=1.5612 C36-H72=1.1002 C37-C36=1.5612 C37-C38=1.4932 C37-H73=1.0922 C37-H74=1.0905 C38-C37=1.4932 C38-C39=1.3908 C38-C45=1.3924 C39-C38=1.3908 C39-C40=1.3822 C39-H75=1.0807 C40-C39=1.3822 C40-C41=1.3906 C40-H76=1.0809 C41-C40=1.3906 C41-C42=1.4913 C41-C44=1.3915 C42-C41=1.4913 C42-Cl43=1.8137 C42-H77=1.0888 C42-H78=1.0888 Cl43-C42=1.8137 C44-C41=1.3915 C44-C45=1.3808 C44-H79=1.0808 C45-C38=1.3924 C45-C44=1.3808 C45-H80=1.0805 C46-C47=1.5368 C46-H81=1.0877 C46-H82=1.0876 C46-H83=1.0865 C47-N9=1.4337 C47-C46=1.5368 C47-C48=1.5742 C47-H84=1.1018 C48-C47=1.5742 C48-C49=1.4949 C48-H85=1.0923 C48-H86=1.0924 C49-C48=1.4949 C49-C50=1.3934 C49-C56=1.3942 C50-C49=1.3934 C50-C51=1.3821 C50-H87=1.0801 C51-C50=1.3821 C51-C52=1.3904 C51-H88=1.0811 C52-C51=1.3904 C52-C53=1.4904 C52-C55=1.3923 C53-C52=1.4904 C53-Cl54=1.8138 C53-H89=1.0889 C53-H90=1.0888 Cl54-C53=1.8138 C55-C52=1.3923 C55-C56=1.3803 C55-H91=1.0810 C56-C49=1.3942 C56-C55=1.3803 C56-H92=1.0807 H57-C24=1.0880 H58-C24=1.0884 H59-C24=1.0867 H60-C25=1.1017 H61-C26=1.0919 H62-C26=1.0933 H63-C28=1.0805 H64-C29=1.0813 H65-C31=1.0889 H66-C31=1.0887 H67-C33=1.0811 H68-C34=1.0807 H69-C35=1.0878 H70-C35=1.0874 H71-C35=1.0887 H72-C36=1.1002 H73-C37=1.0922 H74-C37=1.0905 H75-C39=1.0807 H76-C40=1.0809 H77-C42=1.0888 H78-C42=1.0888 H79-C44=1.0808 H80-C45=1.0805 H81-C46=1.0877 H82-C46=1.0876 H83-C46=1.0865 H84-C47=1.1018 H85-C48=1.0923 H86-C48=1.0924 H87-C50=1.0801 H88-C51=1.0811 H89-C53=1.0889 H90-C53=1.0888 H91-C55=1.0810 H92-C56=1.0807 N93-Mo8=2.4229 N93-H94=1.0170 N93-H95=1.0172 N93-H96=1.0173 H94-N93=1.0170 H95-N93=1.0172 H96-N93=1.0173 N97-Mo8=1.8489 N97-N98=1.1332 N98-N97=1.1332 C H Rav=1.0905 sigma=0.0079 Rmin=1.0801 Rmax=1.1073 48 C C Rav=1.4502 sigma=0.0707 Rmin=1.3803 Rmax=1.5742 33 N H Rav=1.0171 sigma=0.0001 Rmin=1.0170 Rmax=1.0173 3 N C Rav=1.4466 sigma=0.0144 Rmin=1.4288 Rmax=1.4709 9 N N Rav=1.1332 sigma=0.0000 Rmin=1.1332 Rmax=1.1332 1 Cl C Rav=1.8141 sigma=0.0006 Rmin=1.8137 Rmax=1.8150 3 Mo C Rav=2.8673 sigma=0.0049 Rmin=2.8625 Rmax=2.8722 2 Mo N Rav=2.0633 sigma=0.1807 Rmin=1.8489 Rmax=2.4229 6 selected bond angles (degree) -------------------- Mo8-N1-C2=116.12 C25-N1-C2=115.07 C25-N1-Mo8=128.53 C3-C2-N1=108.28 H20-C2-N1=112.80 H20-C2-C3=108.24 H21-C2-N1=110.63 H21-C2-C3=109.77 H21-C2-H20=107.08 N4-C3-C2=109.21 H22-C3-C2=107.48 H22-C3-N4=108.04 H23-C3-C2=111.90 H23-C3-N4=111.24 H23-C3-H22=108.82 C5-N4-C3=110.64 Mo8-N4-C3=106.56 Mo8-N4-C5=110.87 C11-N4-C3=111.18 C11-N4-C5=112.81 C11-N4-Mo8=104.44 C6-C5-N4=110.82 H18-C5-N4=108.09 H18-C5-C6=107.52 H19-C5-N4=110.91 H19-C5-C6=111.04 H19-C5-H18=108.32 N7-C6-C5=108.80 Mo8-C6-C5= 78.84 Mo8-C6-N7= 40.92 H16-C6-C5=108.18 H16-C6-N7=112.60 H16-C6-Mo8=151.02 H17-C6-C5=109.50 H17-C6-N7=110.86 H17-C6-Mo8= 96.52 H17-C6-H16=106.82 Mo8-N7-C6=111.25 C36-N7-C6=116.56 C36-N7-Mo8=131.15 N4-Mo8-N1= 82.10 C6-Mo8-N1=102.44 C6-Mo8-N4= 57.09 N7-Mo8-N1= 93.76 N7-Mo8-N4= 81.06 N7-Mo8-C6= 27.83 N9-Mo8-N1=103.04 N9-Mo8-N4= 81.26 N9-Mo8-C6=126.66 N9-Mo8-N7=153.60 C11-Mo8-N1=104.11 C11-Mo8-N4= 29.62 C11-Mo8-C6= 71.39 C11-Mo8-N7= 99.13 C11-Mo8-N9= 57.30 N93-Mo8-N1= 96.19 N93-Mo8-N4=178.02 N93-Mo8-C6=124.42 N93-Mo8-N7=100.07 N93-Mo8-N9= 98.22 N93-Mo8-C11=150.94 N97-Mo8-N1=171.99 N97-Mo8-N4= 97.53 N97-Mo8-C6= 70.98 N97-Mo8-N7= 78.30 N97-Mo8-N9= 84.77 N97-Mo8-C11= 78.46 N97-Mo8-N93= 84.31 C10-N9-Mo8=114.73 C47-N9-Mo8=129.21 C47-N9-C10=114.79 C11-C10-N9=110.63 H12-C10-N9=111.84 H12-C10-C11=107.88 H13-C10-N9=110.87 H13-C10-C11=109.33 H13-C10-H12=106.14 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=331.41 C3-C2-N1-C25=156.90 H20-C2-N1-Mo8=211.65 H20-C2-N1-C25= 37.14 H21-C2-N1-Mo8= 91.74 H21-C2-N1-C25=277.23 N4-C3-C2-N1= 45.56 N4-C3-C2-H20=168.14 N4-C3-C2-H21=284.70 H22-C3-C2-N1=288.59 H22-C3-C2-H20= 51.17 H22-C3-C2-H21=167.73 H23-C3-C2-N1=169.18 H23-C3-C2-H20=291.76 H23-C3-C2-H21= 48.31 C5-N4-C3-C2= 80.31 C5-N4-C3-H22=196.93 C5-N4-C3-H23=316.31 Mo8-N4-C3-C2=319.70 Mo8-N4-C3-H22= 76.31 Mo8-N4-C3-H23=195.70 C11-N4-C3-C2=206.49 C11-N4-C3-H22=323.10 C11-N4-C3-H23= 82.48 C6-C5-N4-C3=224.85 C6-C5-N4-Mo8=342.86 C6-C5-N4-C11= 99.59 H18-C5-N4-C3=342.43 H18-C5-N4-Mo8=100.44 H18-C5-N4-C11=217.18 H19-C5-N4-C3=101.04 H19-C5-N4-Mo8=219.05 H19-C5-N4-C11=335.78 N7-C6-C5-N4= 40.25 N7-C6-C5-H18=282.32 N7-C6-C5-H19=163.99 Mo8-C6-C5-N4= 11.98 Mo8-C6-C5-H18=254.05 Mo8-C6-C5-H19=135.72 H16-C6-C5-N4=162.88 H16-C6-C5-H18= 44.95 H16-C6-C5-H19=286.62 H17-C6-C5-N4=278.95 H17-C6-C5-H18=161.02 H17-C6-C5-H19= 42.68 Mo8-N7-C6-C5=314.82 Mo8-N7-C6-H16=194.89 Mo8-N7-C6-H17= 75.28 C36-N7-C6-C5=145.18 C36-N7-C6-Mo8=190.37 C36-N7-C6-H16= 25.26 C36-N7-C6-H17=265.65 N4-Mo8-N1-C2= 5.18 N4-Mo8-N1-C25=178.83 C6-Mo8-N1-C2=311.51 C6-Mo8-N1-C25=125.15 N7-Mo8-N1-C2=284.76 N7-Mo8-N1-C25= 98.41 N9-Mo8-N1-C2= 84.25 N9-Mo8-N1-C25=257.89 C11-Mo8-N1-C2= 25.15 C11-Mo8-N1-C25=198.80 N93-Mo8-N1-C2=184.19 N93-Mo8-N1-C25=357.84 N97-Mo8-N1-C2=277.35 N97-Mo8-N1-C25= 91.00 N1-Mo8-N4-C3= 20.16 N1-Mo8-N4-C5=259.70 N1-Mo8-N4-C11=137.92 C6-Mo8-N4-C3=130.58 C6-Mo8-N4-C5= 10.11 C6-Mo8-N4-C11=248.33 N7-Mo8-N4-C3=115.26 N7-Mo8-N4-C5=354.80 N7-Mo8-N4-C11=233.02 N9-Mo8-N4-C3=275.58 N9-Mo8-N4-C5=155.11 N9-Mo8-N4-C11= 33.33 C11-Mo8-N4-C3=242.24 C11-Mo8-N4-C5=121.78 N93-Mo8-N4-C3=350.29 N93-Mo8-N4-C5=229.83 N93-Mo8-N4-C11=108.05 N97-Mo8-N4-C3=192.09 N97-Mo8-N4-C5= 71.62 N97-Mo8-N4-C11=309.85 N1-Mo8-N7-C6=109.74 N1-Mo8-N7-C36=277.40 N4-Mo8-N7-C6= 28.36 N4-Mo8-N7-C36=196.02 C6-Mo8-N7-C36=167.66 N9-Mo8-N7-C6=339.89 N9-Mo8-N7-C36=147.55 C11-Mo8-N7-C6= 4.79 C11-Mo8-N7-C36=172.45 N93-Mo8-N7-C6=206.72 N93-Mo8-N7-C36= 14.38 N97-Mo8-N7-C6=288.69 N97-Mo8-N7-C36= 96.35 C10-N9-Mo8-N1=265.46 C10-N9-Mo8-N4=345.18 C10-N9-Mo8-C6= 22.07 C10-N9-Mo8-N7= 33.61 C10-N9-Mo8-C11= 4.01 C10-N9-Mo8-N93=167.10 C10-N9-Mo8-N97= 83.64 C47-N9-Mo8-N1= 99.15 C47-N9-Mo8-N4=178.87 C47-N9-Mo8-C6=215.76 C47-N9-Mo8-N7=227.31 C47-N9-Mo8-C11=197.70 C47-N9-Mo8-N93= 0.80 C47-N9-Mo8-N97=277.33 C11-C10-N9-Mo8=353.28 C11-C10-N9-C47=161.62 H12-C10-N9-Mo8=232.99 H12-C10-N9-C47= 41.33 H13-C10-N9-Mo8=114.75 H13-C10-N9-C47=283.09 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 263 : : # atomic orbitals 259 : : # shells 149 : : # electrons 257 : : 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 -141.3190773 -0.141319E+03 0.197E-04 0.74 0.0 T 2 -141.3190773 0.655774E-09 0.370E-04 0.74 27.3 T 3 -141.3190773 -0.165497E-08 0.978E-05 0.74 103.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0540449 -28.6820 ... ... ... ... 123 2.0000 -0.3620606 -9.8522 124 2.0000 -0.3578752 -9.7383 125 2.0000 -0.3393590 -9.2344 126 2.0000 -0.3075371 -8.3685 127 2.0000 -0.3025184 -8.2319 128 2.0000 -0.2853005 -7.7634 129 1.0000 -0.2659914 -7.2380 (HOMO) 130 0.0000 -0.2387304 -6.4962 (LUMO) 131 -0.2318487 -6.3089 132 -0.2308143 -6.2808 133 -0.2287216 -6.2238 134 -0.2218038 -6.0356 ... ... ... 259 2.0160983 54.8608 ------------------------------------------------------------- HL-Gap 0.0272610 Eh 0.7418 eV Fermi-level -0.2640037 Eh -7.1839 eV SCC (total) 0 d, 0 h, 0 min, 0.081 sec SCC setup ... 0 min, 0.002 sec ( 2.282%) Dispersion ... 0 min, 0.001 sec ( 1.844%) classical contributions ... 0 min, 0.000 sec ( 0.225%) integral evaluation ... 0 min, 0.009 sec ( 10.831%) iterations ... 0 min, 0.027 sec ( 33.479%) molecular gradient ... 0 min, 0.041 sec ( 50.391%) printout ... 0 min, 0.001 sec ( 0.917%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -139.421661009298 Eh :: :: total w/o Gsasa/hb -139.376950305467 Eh :: :: gradient norm 0.000305766328 Eh/a0 :: :: HOMO-LUMO gap 0.741809507278 eV :: ::.................................................:: :: SCC energy -141.319077335036 Eh :: :: -> isotropic ES 0.097869192678 Eh :: :: -> anisotropic ES 0.024271733573 Eh :: :: -> anisotropic XC 0.089190555005 Eh :: :: -> dispersion -0.139180975513 Eh :: :: -> Gsolv -0.052630617777 Eh :: :: -> Gelec -0.007919913945 Eh :: :: -> Gsasa -0.049234583703 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.892367978157 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000576 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00031 estimated CPU time 28.63 min estimated wall time 3.58 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.50 9.73 10.41 15.94 17.00 21.83 eigval : 25.24 29.74 35.55 36.33 42.21 45.49 eigval : 48.12 51.71 57.13 62.76 64.84 73.11 eigval : 81.76 82.85 94.02 95.36 96.98 112.96 eigval : 115.19 120.64 130.79 140.75 145.44 154.01 eigval : 163.26 177.45 190.64 193.83 202.71 211.41 eigval : 218.83 221.29 224.96 238.30 249.95 253.37 eigval : 261.11 272.22 283.73 284.97 289.38 296.19 eigval : 303.10 313.93 316.33 337.56 349.07 350.02 eigval : 355.55 373.22 377.83 380.40 380.95 382.32 eigval : 383.58 385.90 403.15 408.93 413.35 417.55 eigval : 423.45 437.43 438.70 443.18 452.88 459.06 eigval : 468.60 476.82 494.06 510.58 522.31 534.32 eigval : 539.79 546.16 560.01 573.58 596.39 610.29 eigval : 610.86 611.01 636.54 644.58 651.01 656.77 eigval : 658.71 674.80 704.46 708.30 709.81 759.37 eigval : 763.73 782.79 792.77 812.86 813.34 822.73 eigval : 835.43 838.53 846.14 860.12 867.28 873.21 eigval : 873.59 875.56 878.60 879.30 881.17 891.42 eigval : 896.72 898.82 900.32 910.29 911.68 915.11 eigval : 917.70 918.87 922.82 929.36 931.70 935.36 eigval : 960.37 965.65 982.20 982.96 988.72 1016.60 eigval : 1018.69 1019.79 1030.73 1031.42 1037.51 1051.00 eigval : 1052.02 1061.05 1066.94 1073.32 1076.43 1081.11 eigval : 1084.49 1094.85 1102.92 1106.09 1110.83 1111.24 eigval : 1122.84 1128.27 1141.46 1143.27 1145.71 1152.75 eigval : 1154.22 1165.39 1174.24 1179.27 1194.90 1197.14 eigval : 1197.89 1199.75 1200.12 1205.44 1207.26 1209.64 eigval : 1214.78 1215.94 1217.51 1219.57 1222.29 1223.68 eigval : 1233.47 1242.52 1248.10 1253.04 1253.53 1259.72 eigval : 1266.32 1268.35 1268.91 1281.92 1287.40 1288.88 eigval : 1296.09 1305.66 1308.62 1314.30 1324.79 1325.08 eigval : 1325.95 1331.17 1332.61 1332.89 1334.22 1336.24 eigval : 1341.37 1344.44 1347.72 1392.17 1398.37 1399.01 eigval : 1418.05 1418.28 1419.58 1426.94 1428.03 1428.40 eigval : 1450.27 1456.74 1459.99 1462.19 1463.66 1467.50 eigval : 1483.02 1486.13 1491.40 1493.43 1493.97 1496.17 eigval : 1496.46 1499.93 1501.31 1501.33 1511.61 1515.72 eigval : 1520.43 1525.72 1572.07 1575.81 1577.58 1596.61 eigval : 1599.78 1601.65 2120.01 2746.48 2748.74 2755.49 eigval : 2827.67 2830.21 2845.46 2850.37 2864.16 2867.27 eigval : 2871.83 2880.63 2896.25 2953.17 2954.20 2956.45 eigval : 2960.10 2965.82 2968.71 2975.58 2986.74 2987.60 eigval : 2988.30 2988.55 2993.90 2994.67 2994.99 3002.60 eigval : 3015.34 3021.76 3023.01 3023.85 3025.52 3032.72 eigval : 3032.96 3041.41 3044.96 3063.73 3065.91 3065.95 eigval : 3066.24 3068.51 3069.15 3077.79 3078.26 3082.06 eigval : 3083.02 3083.11 3085.48 3376.94 3392.04 3397.72 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0540449 -28.6820 ... ... ... ... 117 2.0000 -0.4002584 -10.8916 118 2.0000 -0.3950981 -10.7512 119 2.0000 -0.3928067 -10.6888 120 2.0000 -0.3924170 -10.6782 121 2.0000 -0.3907703 -10.6334 122 2.0000 -0.3843967 -10.4600 123 2.0000 -0.3620608 -9.8522 124 2.0000 -0.3578752 -9.7383 125 2.0000 -0.3393594 -9.2344 126 2.0000 -0.3075372 -8.3685 127 2.0000 -0.3025186 -8.2319 128 2.0000 -0.2853011 -7.7634 129 1.0000 -0.2659921 -7.2380 (HOMO) 130 0.0000 -0.2387307 -6.4962 (LUMO) 131 -0.2318489 -6.3089 132 -0.2308147 -6.2808 133 -0.2287220 -6.2238 134 -0.2218041 -6.0356 135 -0.2205736 -6.0021 136 -0.2185351 -5.9466 137 -0.1793821 -4.8812 138 -0.1577173 -4.2917 139 -0.1553631 -4.2276 140 -0.1550290 -4.2186 ... ... ... 259 2.0160975 54.8608 ------------------------------------------------------------- HL-Gap 0.0272614 Eh 0.7418 eV Fermi-level -0.2640043 Eh -7.1839 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.297 27.643 7.809 2 6 C 3.900 0.038 19.885 6.339 3 6 C 3.909 -0.003 20.582 6.448 4 7 N 3.561 -0.041 22.034 6.972 5 6 C 3.842 -0.005 20.636 6.462 6 6 C 3.915 0.031 20.001 6.356 7 7 N 2.674 -0.278 27.177 7.742 8 42 Mo 5.927 0.188 384.669 40.339 9 7 N 2.670 -0.286 27.381 7.772 10 6 C 3.866 0.035 19.949 6.351 11 6 C 3.940 0.002 20.489 6.432 12 1 H 0.923 0.022 2.702 2.571 13 1 H 0.922 0.013 2.839 2.635 14 1 H 0.924 0.071 2.071 2.251 15 1 H 0.923 0.031 2.578 2.511 16 1 H 0.923 0.021 2.714 2.576 17 1 H 0.922 0.031 2.572 2.508 18 1 H 0.924 0.063 2.160 2.299 19 1 H 0.924 0.039 2.465 2.455 20 1 H 0.923 0.015 2.805 2.619 21 1 H 0.922 0.017 2.777 2.606 22 1 H 0.925 0.075 2.032 2.229 23 1 H 0.923 0.030 2.587 2.515 24 6 C 3.751 -0.102 22.506 6.765 25 6 C 3.836 0.064 19.480 6.279 26 6 C 3.806 -0.072 21.876 6.658 27 6 C 2.967 0.024 27.473 8.597 28 6 C 2.925 -0.036 28.893 8.815 29 6 C 2.921 -0.036 28.895 8.815 30 6 C 3.000 -0.000 28.017 8.683 31 6 C 3.719 0.030 20.192 6.419 32 17 Cl 0.916 -0.247 106.967 15.823 33 6 C 2.922 -0.036 28.889 8.814 34 6 C 2.923 -0.040 28.993 8.830 35 6 C 3.751 -0.107 22.598 6.779 36 6 C 3.811 0.068 19.431 6.274 37 6 C 3.808 -0.068 21.804 6.647 38 6 C 2.968 0.016 27.648 8.625 39 6 C 2.923 -0.038 28.934 8.821 40 6 C 2.922 -0.035 28.865 8.811 41 6 C 3.000 0.002 27.972 8.676 42 6 C 3.719 0.029 20.204 6.420 43 17 Cl 0.917 -0.244 106.885 15.817 44 6 C 2.922 -0.035 28.868 8.811 45 6 C 2.924 -0.040 28.999 8.831 46 6 C 3.751 -0.105 22.567 6.775 47 6 C 3.814 0.065 19.489 6.283 48 6 C 3.804 -0.075 21.939 6.668 49 6 C 2.965 0.021 27.545 8.609 50 6 C 2.923 -0.041 29.030 8.836 51 6 C 2.922 -0.037 28.908 8.817 52 6 C 3.001 -0.001 28.034 8.685 53 6 C 3.719 0.030 20.185 6.417 54 17 Cl 0.918 -0.245 106.925 15.820 55 6 C 2.922 -0.036 28.899 8.816 56 6 C 2.923 -0.040 28.999 8.831 57 1 H 0.925 0.035 2.521 2.483 58 1 H 0.925 0.029 2.604 2.523 59 1 H 0.925 0.031 2.575 2.509 60 1 H 0.923 0.031 2.567 2.506 61 1 H 0.924 0.036 2.506 2.476 62 1 H 0.924 0.047 2.354 2.399 63 1 H 0.926 0.052 2.299 2.371 64 1 H 0.925 0.030 2.586 2.515 65 1 H 0.925 0.069 2.098 2.265 66 1 H 0.925 0.069 2.099 2.266 67 1 H 0.926 0.031 2.569 2.506 68 1 H 0.926 0.036 2.508 2.476 69 1 H 0.925 0.030 2.583 2.513 70 1 H 0.925 0.033 2.543 2.494 71 1 H 0.925 0.039 2.457 2.451 72 1 H 0.923 0.032 2.555 2.500 73 1 H 0.924 0.050 2.324 2.384 74 1 H 0.924 0.036 2.504 2.475 75 1 H 0.926 0.036 2.506 2.475 76 1 H 0.926 0.034 2.533 2.489 77 1 H 0.925 0.071 2.075 2.253 78 1 H 0.925 0.069 2.092 2.262 79 1 H 0.926 0.036 2.496 2.471 80 1 H 0.926 0.042 2.422 2.434 81 1 H 0.925 0.033 2.542 2.493 82 1 H 0.925 0.038 2.475 2.460 83 1 H 0.925 0.035 2.520 2.483 84 1 H 0.923 0.033 2.551 2.498 85 1 H 0.924 0.046 2.368 2.406 86 1 H 0.924 0.038 2.476 2.461 87 1 H 0.926 0.038 2.472 2.459 88 1 H 0.926 0.032 2.554 2.499 89 1 H 0.925 0.068 2.102 2.267 90 1 H 0.925 0.069 2.102 2.267 91 1 H 0.926 0.031 2.569 2.506 92 1 H 0.926 0.051 2.310 2.377 93 7 N 3.235 -0.305 27.845 7.837 94 1 H 0.860 0.204 1.084 1.631 95 1 H 0.860 0.204 1.088 1.634 96 1 H 0.860 0.203 1.091 1.636 97 7 N 1.838 -0.010 22.152 6.975 98 7 N 1.033 -0.254 25.919 7.297 Mol. C6AA /au·bohr⁶ : 116754.654453 Mol. C8AA /au·bohr⁸ : 3246254.868465 Mol. α(0) /au : 537.047078 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 3.226 -- 25 C 1.037 2 C 1.022 8 Mo 0.893 2 6 C 3.993 -- 1 N 1.022 3 C 0.988 20 H 0.956 21 H 0.941 3 6 C 3.972 -- 2 C 0.988 23 H 0.966 4 N 0.966 22 H 0.946 4 7 N 3.540 -- 11 C 0.975 5 C 0.966 3 C 0.966 8 Mo 0.509 5 6 C 3.968 -- 6 C 0.979 19 H 0.968 4 N 0.966 18 H 0.960 6 6 C 3.994 -- 7 N 1.024 5 C 0.979 16 H 0.960 17 H 0.939 7 7 N 3.189 -- 36 C 1.032 6 C 1.024 8 Mo 0.780 8 42 Mo 5.799 -- 97 N 1.027 1 N 0.893 9 N 0.834 7 N 0.780 4 N 0.509 98 N 0.483 93 N 0.428 9 7 N 3.210 -- 47 C 1.036 10 C 1.018 8 Mo 0.834 10 6 C 3.993 -- 9 N 1.018 11 C 0.982 12 H 0.951 13 H 0.947 11 6 C 3.975 -- 10 C 0.982 4 N 0.975 15 H 0.966 14 H 0.951 12 1 H 0.998 -- 10 C 0.951 13 1 H 0.998 -- 10 C 0.947 14 1 H 0.994 -- 11 C 0.951 15 1 H 0.998 -- 11 C 0.966 16 1 H 0.998 -- 6 C 0.960 17 1 H 0.995 -- 6 C 0.939 18 1 H 0.995 -- 5 C 0.960 19 1 H 0.998 -- 5 C 0.968 20 1 H 0.998 -- 2 C 0.956 21 1 H 0.998 -- 2 C 0.941 22 1 H 0.994 -- 3 C 0.946 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.995 -- 25 C 0.994 58 H 0.987 59 H 0.982 57 H 0.981 25 6 C 3.988 -- 1 N 1.037 24 C 0.994 60 H 0.933 26 C 0.925 26 6 C 3.993 -- 27 C 1.032 61 H 0.972 62 H 0.958 25 C 0.925 27 6 C 3.988 -- 34 C 1.396 28 C 1.388 26 C 1.032 30 C 0.101 28 6 C 3.989 -- 29 C 1.462 27 C 1.388 63 H 0.953 33 C 0.105 29 6 C 3.991 -- 28 C 1.462 30 C 1.394 64 H 0.969 34 C 0.103 30 6 C 3.980 -- 33 C 1.401 29 C 1.394 31 C 1.029 27 C 0.101 31 6 C 3.922 -- 30 C 1.029 66 H 0.977 65 H 0.976 32 Cl 0.904 32 17 Cl 0.968 -- 31 C 0.904 33 6 C 3.991 -- 34 C 1.456 30 C 1.401 67 H 0.969 28 C 0.105 34 6 C 3.988 -- 33 C 1.456 27 C 1.396 68 H 0.968 29 C 0.103 35 6 C 3.988 -- 69 H 0.985 70 H 0.985 36 C 0.985 71 H 0.981 36 6 C 3.982 -- 7 N 1.032 35 C 0.985 37 C 0.933 72 H 0.932 37 6 C 3.986 -- 38 C 1.026 74 H 0.971 73 H 0.961 36 C 0.933 38 6 C 3.985 -- 39 C 1.401 45 C 1.393 37 C 1.026 41 C 0.102 39 6 C 3.989 -- 40 C 1.454 38 C 1.401 75 H 0.968 44 C 0.104 40 6 C 3.990 -- 39 C 1.454 41 C 1.403 76 H 0.969 45 C 0.106 41 6 C 3.978 -- 40 C 1.403 44 C 1.396 42 C 1.029 38 C 0.102 42 6 C 3.922 -- 41 C 1.029 78 H 0.976 77 H 0.976 43 Cl 0.905 43 17 Cl 0.970 -- 42 C 0.905 44 6 C 3.991 -- 45 C 1.462 41 C 1.396 79 H 0.969 39 C 0.104 45 6 C 3.989 -- 44 C 1.462 38 C 1.393 80 H 0.966 40 C 0.106 46 6 C 3.992 -- 47 C 0.990 81 H 0.986 83 H 0.982 82 H 0.979 47 6 C 3.981 -- 9 N 1.036 46 C 0.990 84 H 0.937 48 C 0.923 48 6 C 3.985 -- 49 C 1.030 86 H 0.969 85 H 0.958 47 C 0.923 49 6 C 3.987 -- 50 C 1.393 56 C 1.387 48 C 1.030 52 C 0.101 50 6 C 3.987 -- 51 C 1.455 49 C 1.393 87 H 0.968 55 C 0.102 51 6 C 3.991 -- 50 C 1.455 52 C 1.402 88 H 0.969 56 C 0.104 52 6 C 3.974 -- 51 C 1.402 55 C 1.392 53 C 1.030 49 C 0.101 53 6 C 3.922 -- 52 C 1.030 90 H 0.976 89 H 0.976 54 Cl 0.904 54 17 Cl 0.969 -- 53 C 0.904 55 6 C 3.990 -- 56 C 1.464 52 C 1.392 91 H 0.969 50 C 0.102 56 6 C 3.988 -- 55 C 1.464 49 C 1.387 92 H 0.957 51 C 0.104 57 1 H 0.998 -- 24 C 0.981 58 1 H 0.999 -- 24 C 0.987 59 1 H 0.999 -- 24 C 0.982 60 1 H 0.997 -- 25 C 0.933 61 1 H 0.998 -- 26 C 0.972 62 1 H 0.997 -- 26 C 0.958 63 1 H 0.997 -- 28 C 0.953 64 1 H 0.999 -- 29 C 0.969 65 1 H 0.995 -- 31 C 0.976 66 1 H 0.995 -- 31 C 0.977 67 1 H 0.999 -- 33 C 0.969 68 1 H 0.998 -- 34 C 0.968 69 1 H 0.998 -- 35 C 0.985 70 1 H 0.998 -- 35 C 0.985 71 1 H 0.998 -- 35 C 0.981 72 1 H 0.999 -- 36 C 0.932 73 1 H 0.997 -- 37 C 0.961 74 1 H 0.998 -- 37 C 0.971 75 1 H 0.998 -- 39 C 0.968 76 1 H 0.999 -- 40 C 0.969 77 1 H 0.995 -- 42 C 0.976 78 1 H 0.995 -- 42 C 0.976 79 1 H 0.998 -- 44 C 0.969 80 1 H 0.998 -- 45 C 0.966 81 1 H 0.998 -- 46 C 0.986 82 1 H 0.998 -- 46 C 0.979 83 1 H 0.998 -- 46 C 0.982 84 1 H 0.998 -- 47 C 0.937 85 1 H 0.997 -- 48 C 0.958 86 1 H 0.998 -- 48 C 0.969 87 1 H 0.998 -- 50 C 0.968 88 1 H 0.999 -- 51 C 0.969 89 1 H 0.995 -- 53 C 0.976 90 1 H 0.995 -- 53 C 0.976 91 1 H 0.999 -- 55 C 0.969 92 1 H 0.997 -- 56 C 0.957 93 7 N 3.323 -- 94 H 0.936 95 H 0.936 96 H 0.934 8 Mo 0.428 94 1 H 0.957 -- 93 N 0.936 95 1 H 0.958 -- 93 N 0.936 96 1 H 0.957 -- 93 N 0.934 97 7 N 3.513 -- 98 N 2.332 8 Mo 1.027 98 7 N 2.947 -- 97 N 2.332 8 Mo 0.483 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.915 1.027 -0.567 full: -0.651 0.985 -0.977 3.895 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -20.003 16.989 -19.521 28.880 32.182 39.525 q+dip: -14.232 10.232 -8.263 35.430 36.365 22.495 full: -15.663 10.456 -11.660 35.655 39.182 27.324 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 784.1569944 center of mass at/Å : -4.0970597 -4.5427246 4.0657730 moments of inertia/u·Å² : 0.9021936E+04 0.1588457E+05 0.2223935E+05 rotational constants/cm⁻¹ : 0.1868516E-02 0.1061259E-02 0.7580091E-03 * 93 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4407511 2 6 C 3 6 C 1.5253569 3 6 C 4 7 N 1.4650561 4 7 N 5 6 C 1.4709282 5 6 C 6 6 C 1.5367206 6 6 C 7 7 N 1.4387648 1 7 N 8 42 Mo 1.9523168 4 7 N 8 42 Mo 2.1242097 (max) 7 7 N 8 42 Mo 2.0185629 8 42 Mo 9 7 N 2.0130621 9 7 N 10 6 C 1.4458265 4 7 N 11 6 C 1.4608914 10 6 C 11 6 C 1.5372080 10 6 C 12 1 H 1.1009094 10 6 C 13 1 H 1.1073089 11 6 C 14 1 H 1.0933582 11 6 C 15 1 H 1.1022099 6 6 C 16 1 H 1.0985120 6 6 C 17 1 H 1.1069231 5 6 C 18 1 H 1.0931749 5 6 C 19 1 H 1.0977939 2 6 C 20 1 H 1.0997096 2 6 C 21 1 H 1.1071465 3 6 C 22 1 H 1.0897896 3 6 C 23 1 H 1.0999397 1 7 N 25 6 C 1.4348252 24 6 C 25 6 C 1.5359423 27 6 C 28 6 C 1.3922722 28 6 C 29 6 C 1.3803341 29 6 C 30 6 C 1.3919836 31 6 C 32 17 Cl 1.8149820 30 6 C 33 6 C 1.3909978 27 6 C 34 6 C 1.3918268 33 6 C 34 6 C 1.3820777 7 7 N 36 6 C 1.4287533 35 6 C 36 6 C 1.5378334 38 6 C 39 6 C 1.3908265 39 6 C 40 6 C 1.3821711 40 6 C 41 6 C 1.3905766 42 6 C 43 17 Cl 1.8136524 41 6 C 44 6 C 1.3914854 38 6 C 45 6 C 1.3924163 44 6 C 45 6 C 1.3808102 9 7 N 47 6 C 1.4336750 46 6 C 47 6 C 1.5368361 49 6 C 50 6 C 1.3933712 50 6 C 51 6 C 1.3820795 51 6 C 52 6 C 1.3903967 53 6 C 54 17 Cl 1.8137986 52 6 C 55 6 C 1.3922901 49 6 C 56 6 C 1.3942120 55 6 C 56 6 C 1.3803054 24 6 C 57 1 H 1.0879542 24 6 C 58 1 H 1.0883919 24 6 C 59 1 H 1.0866948 25 6 C 60 1 H 1.1016741 26 6 C 61 1 H 1.0918989 26 6 C 62 1 H 1.0932713 28 6 C 63 1 H 1.0805254 29 6 C 64 1 H 1.0812664 31 6 C 65 1 H 1.0889300 31 6 C 66 1 H 1.0887305 33 6 C 67 1 H 1.0810768 34 6 C 68 1 H 1.0807355 35 6 C 69 1 H 1.0878218 35 6 C 70 1 H 1.0874146 35 6 C 71 1 H 1.0886583 36 6 C 72 1 H 1.1002337 37 6 C 73 1 H 1.0922437 37 6 C 74 1 H 1.0904562 39 6 C 75 1 H 1.0807420 40 6 C 76 1 H 1.0808907 42 6 C 77 1 H 1.0887535 42 6 C 78 1 H 1.0888025 44 6 C 79 1 H 1.0808351 45 6 C 80 1 H 1.0804758 46 6 C 81 1 H 1.0877258 46 6 C 82 1 H 1.0876086 46 6 C 83 1 H 1.0865124 47 6 C 84 1 H 1.1018493 48 6 C 85 1 H 1.0923409 48 6 C 86 1 H 1.0923563 50 6 C 87 1 H 1.0801296 51 6 C 88 1 H 1.0810730 53 6 C 89 1 H 1.0888541 53 6 C 90 1 H 1.0888161 55 6 C 91 1 H 1.0810008 56 6 C 92 1 H 1.0806670 93 7 N 94 1 H 1.0169660 (min) 93 7 N 95 1 H 1.0171888 93 7 N 96 1 H 1.0172886 8 42 Mo 97 7 N 1.8488515 97 7 N 98 7 N 1.1332402 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0905039 1.1073089 1.0801296 6 C 6 C 24 1.4250138 1.5378334 1.3803054 1 H 7 N 3 1.0171478 1.0172886 1.0169660 6 C 7 N 9 1.4466080 1.4709282 1.4287533 7 N 7 N 1 1.1332402 1.1332402 1.1332402 6 C 17 Cl 3 1.8141443 1.8149820 1.8136524 7 N 42 Mo 5 1.9914006 2.1242097 1.8488515 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.50 9.73 10.41 15.94 17.00 21.83 eigval : 25.24 29.74 35.55 36.33 42.21 45.49 eigval : 48.12 51.71 57.13 62.76 64.84 73.11 eigval : 81.76 82.85 94.02 95.36 96.98 112.96 eigval : 115.19 120.64 130.79 140.75 145.44 154.01 eigval : 163.26 177.45 190.64 193.83 202.71 211.41 eigval : 218.83 221.29 224.96 238.30 249.95 253.37 eigval : 261.11 272.22 283.73 284.97 289.38 296.19 eigval : 303.10 313.93 316.33 337.56 349.07 350.02 eigval : 355.55 373.22 377.83 380.40 380.95 382.32 eigval : 383.58 385.90 403.15 408.93 413.35 417.55 eigval : 423.45 437.43 438.70 443.18 452.88 459.06 eigval : 468.60 476.82 494.06 510.58 522.31 534.32 eigval : 539.79 546.16 560.01 573.58 596.39 610.29 eigval : 610.86 611.01 636.54 644.58 651.01 656.77 eigval : 658.71 674.80 704.46 708.30 709.81 759.37 eigval : 763.73 782.79 792.77 812.86 813.34 822.73 eigval : 835.43 838.53 846.14 860.12 867.28 873.21 eigval : 873.59 875.56 878.60 879.30 881.17 891.42 eigval : 896.72 898.82 900.32 910.29 911.68 915.11 eigval : 917.70 918.87 922.82 929.36 931.70 935.36 eigval : 960.37 965.65 982.20 982.96 988.72 1016.60 eigval : 1018.69 1019.79 1030.73 1031.42 1037.51 1051.00 eigval : 1052.02 1061.05 1066.94 1073.32 1076.43 1081.11 eigval : 1084.49 1094.85 1102.92 1106.09 1110.83 1111.24 eigval : 1122.84 1128.27 1141.46 1143.27 1145.71 1152.75 eigval : 1154.22 1165.39 1174.24 1179.27 1194.90 1197.14 eigval : 1197.89 1199.75 1200.12 1205.44 1207.26 1209.64 eigval : 1214.78 1215.94 1217.51 1219.57 1222.29 1223.68 eigval : 1233.47 1242.52 1248.10 1253.04 1253.53 1259.72 eigval : 1266.32 1268.35 1268.91 1281.92 1287.40 1288.88 eigval : 1296.09 1305.66 1308.62 1314.30 1324.79 1325.08 eigval : 1325.95 1331.17 1332.61 1332.89 1334.22 1336.24 eigval : 1341.37 1344.44 1347.72 1392.17 1398.37 1399.01 eigval : 1418.05 1418.28 1419.58 1426.94 1428.03 1428.40 eigval : 1450.27 1456.74 1459.99 1462.19 1463.66 1467.50 eigval : 1483.02 1486.13 1491.40 1493.43 1493.97 1496.17 eigval : 1496.46 1499.93 1501.31 1501.33 1511.61 1515.72 eigval : 1520.43 1525.72 1572.07 1575.81 1577.58 1596.61 eigval : 1599.78 1601.65 2120.01 2746.48 2748.74 2755.49 eigval : 2827.67 2830.21 2845.46 2850.37 2864.16 2867.27 eigval : 2871.83 2880.63 2896.25 2953.17 2954.20 2956.45 eigval : 2960.10 2965.82 2968.71 2975.58 2986.74 2987.60 eigval : 2988.30 2988.55 2993.90 2994.67 2994.99 3002.60 eigval : 3015.34 3021.76 3023.01 3023.85 3025.52 3032.72 eigval : 3032.96 3041.41 3044.96 3063.73 3065.91 3065.95 eigval : 3066.24 3068.51 3069.15 3077.79 3078.26 3082.06 eigval : 3083.02 3083.11 3085.48 3376.94 3392.04 3397.72 reduced masses (amu) 1: 23.44 2: 21.87 3: 23.18 4: 22.91 5: 21.34 6: 21.95 7: 28.42 8: 27.17 9: 24.68 10: 21.23 11: 23.49 12: 16.17 13: 20.09 14: 19.59 15: 19.48 16: 17.96 17: 21.28 18: 15.27 19: 12.87 20: 13.98 21: 12.28 22: 11.94 23: 12.56 24: 16.55 25: 16.68 26: 11.63 27: 14.19 28: 11.32 29: 15.50 30: 12.96 31: 16.29 32: 12.20 33: 21.36 34: 15.69 35: 13.43 36: 11.66 37: 20.11 38: 19.14 39: 22.83 40: 15.73 41: 16.08 42: 17.29 43: 13.52 44: 7.91 45: 6.25 46: 8.61 47: 10.64 48: 7.53 49: 14.35 50: 16.10 51: 4.05 52: 8.94 53: 12.62 54: 14.48 55: 18.07 56: 15.81 57: 24.33 58: 13.60 59: 11.07 60: 14.40 61: 11.77 62: 10.34 63: 8.94 64: 11.04 65: 10.39 66: 8.90 67: 9.12 68: 9.32 69: 9.90 70: 10.42 71: 8.77 72: 9.26 73: 9.00 74: 11.78 75: 9.22 76: 10.73 77: 6.59 78: 11.40 79: 11.86 80: 11.33 81: 12.50 82: 13.58 83: 27.21 84: 15.91 85: 11.05 86: 23.58 87: 11.06 88: 12.86 89: 10.56 90: 11.16 91: 11.13 92: 11.13 93: 9.80 94: 11.20 95: 12.11 96: 13.63 97: 10.27 98: 12.54 99: 12.31 100: 12.22 101: 11.33 102: 9.80 103: 10.13 104: 9.66 105: 6.96 106: 7.27 107: 6.20 108: 7.10 109: 7.43 110: 7.12 111: 7.84 112: 6.79 113: 8.04 114: 3.67 115: 3.55 116: 3.65 117: 9.56 118: 9.39 119: 9.15 120: 5.30 121: 5.42 122: 5.47 123: 5.09 124: 6.10 125: 5.79 126: 8.26 127: 2.91 128: 3.58 129: 3.00 130: 4.04 131: 3.83 132: 3.88 133: 7.97 134: 7.92 135: 7.35 136: 8.83 137: 8.10 138: 8.57 139: 8.57 140: 8.64 141: 7.61 142: 7.22 143: 7.19 144: 6.88 145: 6.71 146: 7.80 147: 6.54 148: 8.25 149: 7.34 150: 7.47 151: 7.29 152: 7.71 153: 6.43 154: 2.03 155: 2.34 156: 2.94 157: 7.18 158: 7.09 159: 6.42 160: 3.96 161: 2.80 162: 3.98 163: 6.73 164: 3.49 165: 7.36 166: 4.48 167: 3.02 168: 2.26 169: 3.87 170: 2.96 171: 4.12 172: 4.35 173: 4.32 174: 4.49 175: 4.24 176: 3.94 177: 4.68 178: 5.27 179: 4.24 180: 5.81 181: 4.83 182: 3.64 183: 6.02 184: 7.80 185: 7.51 186: 6.60 187: 6.36 188: 8.09 189: 6.08 190: 3.48 191: 3.22 192: 3.23 193: 4.05 194: 3.57 195: 3.85 196: 3.92 197: 4.17 198: 4.37 199: 4.33 200: 5.18 201: 11.09 202: 10.11 203: 10.76 204: 4.29 205: 4.13 206: 3.60 207: 3.64 208: 3.03 209: 3.12 210: 3.11 211: 9.42 212: 9.54 213: 9.45 214: 2.25 215: 2.25 216: 2.27 217: 1.93 218: 1.94 219: 2.24 220: 1.99 221: 2.16 222: 2.16 223: 1.93 224: 1.96 225: 8.65 226: 9.25 227: 9.16 228: 2.49 229: 1.96 230: 1.62 231: 1.64 232: 1.75 233: 1.62 234: 1.69 235: 1.81 236: 1.80 237: 11.51 238: 11.53 239: 11.54 240: 11.48 241: 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99.98 246: 58.84 247:122.98 248: 86.42 249:103.07 250: 65.03 251:189.46 252: 39.86 253:244.09 254:137.56 255:111.95 256: 55.41 257: 21.84 258: 42.71 259: 75.61 260: 84.98 261: 39.82 262: 43.30 263: 8.75 264: 61.41 265: 11.74 266: 8.17 267: 7.75 268: 6.91 269: 7.84 270: 13.59 271: 91.90 272: 85.77 273: 72.05 274: 39.31 275: 52.45 276: 70.22 277: 31.05 278: 55.12 279: 42.61 280: 23.69 281: 38.89 282: 46.77 283: 14.60 284: 47.98 285: 48.71 286:118.56 287:120.58 288: 1.46 289: 71.00 290: 6.88 291: 1.22 292: 57.60 293: 31.89 294: 45.46 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: 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0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 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 7.50 -2.55855 ( 0.05%) -1.61834 ( 99.95%) -1.61881 2 9.73 -2.40492 ( 0.14%) -1.54152 ( 99.86%) -1.54275 3 10.41 -2.36476 ( 0.19%) -1.52144 ( 99.81%) -1.52302 4 15.94 -2.11247 ( 1.02%) -1.39526 ( 98.98%) -1.40258 5 17.00 -2.07438 ( 1.32%) -1.37621 ( 98.68%) -1.38540 6 21.83 -1.92611 ( 3.51%) -1.30202 ( 96.49%) -1.32391 7 25.24 -1.84034 ( 6.09%) -1.25909 ( 93.91%) -1.29451 8 29.74 -1.74312 ( 11.13%) -1.21041 ( 88.87%) -1.26970 9 35.55 -1.63764 ( 20.36%) -1.15757 ( 79.64%) -1.25530 10 36.33 -1.62484 ( 21.80%) -1.15115 ( 78.20%) -1.25441 11 42.21 -1.53620 ( 33.69%) -1.10670 ( 66.31%) -1.25139 12 45.49 -1.49204 ( 40.66%) -1.08454 ( 59.34%) -1.25023 13 48.12 -1.45896 ( 46.17%) -1.06792 ( 53.83%) -1.24845 14 51.71 -1.41649 ( 53.36%) -1.04659 ( 46.64%) -1.24395 15 57.13 -1.35779 ( 63.02%) -1.01707 ( 36.98%) -1.23179 16 62.76 -1.30242 ( 71.29%) -0.98919 ( 28.71%) -1.21249 17 64.84 -1.28329 ( 73.88%) -0.97955 ( 26.12%) -1.20394 18 73.11 -1.21278 ( 82.05%) -0.94397 ( 17.95%) -1.16454 19 81.76 -1.14734 ( 87.73%) -0.91087 ( 12.27%) -1.11833 20 82.85 -1.13962 ( 88.29%) -0.90696 ( 11.71%) -1.11236 21 94.02 -1.06580 ( 92.59%) -0.86949 ( 7.41%) -1.05126 22 95.36 -1.05757 ( 92.97%) -0.86530 ( 7.03%) -1.04405 23 96.98 -1.04775 ( 93.40%) -0.86030 ( 6.60%) -1.03538 24 112.96 -0.95926 ( 96.30%) -0.81510 ( 3.70%) -0.95393 25 115.19 -0.94795 ( 96.57%) -0.80930 ( 3.43%) -0.94320 26 120.64 -0.92132 ( 97.13%) -0.79563 ( 2.87%) -0.91772 27 130.79 -0.87489 ( 97.91%) -0.77169 ( 2.09%) -0.87273 28 140.75 -0.83294 ( 98.43%) -0.74996 ( 1.57%) -0.83164 29 145.44 -0.81426 ( 98.62%) -0.74024 ( 1.38%) -0.81324 30 154.01 -0.78176 ( 98.90%) -0.72327 ( 1.10%) -0.78111 31 163.26 -0.74884 ( 99.13%) -0.70599 ( 0.87%) -0.74847 32 177.45 -0.70217 ( 99.37%) -0.68131 ( 0.63%) -0.70204 33 190.64 -0.66237 ( 99.53%) -0.66007 ( 0.47%) -0.66236 34 193.83 -0.65321 ( 99.56%) -0.65515 ( 0.44%) -0.65321 35 202.71 -0.62860 ( 99.63%) -0.64188 ( 0.37%) -0.62865 36 211.41 -0.60569 ( 99.69%) -0.62944 ( 0.31%) -0.60576 37 218.83 -0.58697 ( 99.73%) -0.61921 ( 0.27%) -0.58706 38 221.29 -0.58096 ( 99.74%) -0.61591 ( 0.26%) -0.58105 39 224.96 -0.57208 ( 99.76%) -0.61102 ( 0.24%) -0.57218 40 238.30 -0.54129 ( 99.81%) -0.59396 ( 0.19%) -0.54139 41 249.95 -0.51607 ( 99.84%) -0.57982 ( 0.16%) -0.51617 42 253.37 -0.50894 ( 99.85%) -0.57580 ( 0.15%) -0.50904 43 261.11 -0.49324 ( 99.87%) -0.56688 ( 0.13%) -0.49333 44 272.22 -0.47169 ( 99.89%) -0.55454 ( 0.11%) -0.47178 45 283.73 -0.45052 ( 99.90%) -0.54227 ( 0.10%) -0.45061 46 284.97 -0.44832 ( 99.91%) -0.54098 ( 0.09%) -0.44841 47 289.38 -0.44054 ( 99.91%) -0.53643 ( 0.09%) -0.44062 48 296.19 -0.42885 ( 99.92%) -0.52954 ( 0.08%) -0.42893 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.205E+27 30417.571 174.706 196.317 ROT 0.136E+09 888.752 2.981 40.204 INT 0.280E+35 31306.324 177.687 236.521 TR 0.212E+29 1481.254 4.968 45.836 TOT 32787.5775 182.6547 282.3568 1181.3809 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.522503E-01 0.853936E+00 0.134157E+00 0.719779E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -138.701882258396 Eh :: ::.................................................:: :: total energy -139.421661012578 Eh :: :: zero point energy 0.801685259210 Eh :: :: G(RRHO) w/o ZPVE -0.081906505028 Eh :: :: G(RRHO) contrib. 0.719778754182 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -139.421661012578 Eh | | TOTAL ENTHALPY -138.567725422764 Eh | | TOTAL FREE ENERGY -138.701882258396 Eh | | GRADIENT NORM 0.000305318401 Eh/α | | HOMO-LUMO GAP 0.741820081250 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:07.348 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 32.435 sec * cpu-time: 0 d, 0 h, 4 min, 15.539 sec * ratio c/w: 7.879 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.087 sec * cpu-time: 0 d, 0 h, 0 min, 0.659 sec * ratio c/w: 7.607 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.465 sec * cpu-time: 0 d, 0 h, 0 min, 43.621 sec * ratio c/w: 7.982 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 26.694 sec * cpu-time: 0 d, 0 h, 3 min, 29.951 sec * ratio c/w: 7.865 speedup