----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:47:29.214 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node066 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 313 : : # atomic orbitals 312 : : # shells 186 : : # electrons 315 : : 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 -170.0865202 -0.170087E+03 0.330E-05 1.72 0.0 T 2 -170.0865202 0.353282E-10 0.775E-05 1.72 115.9 T 3 -170.0865202 -0.376019E-10 0.216E-05 1.72 416.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6712427 -18.2654 ... ... ... ... 152 2.0000 -0.3821638 -10.3992 153 2.0000 -0.3807031 -10.3595 154 2.0000 -0.3452227 -9.3940 155 2.0000 -0.3432908 -9.3414 156 2.0000 -0.3262664 -8.8782 157 1.8208 -0.2902500 -7.8981 158 1.1792 -0.2873586 -7.8194 (HOMO) 159 -0.2240263 -6.0961 (LUMO) 160 -0.2235551 -6.0832 161 -0.2231245 -6.0715 162 -0.2228375 -6.0637 163 -0.2217576 -6.0343 ... ... ... 312 1.4288128 38.8800 ------------------------------------------------------------- HL-Gap 0.0633324 Eh 1.7234 eV Fermi-level -0.2722484 Eh -7.4083 eV SCC (total) 0 d, 0 h, 0 min, 0.128 sec SCC setup ... 0 min, 0.003 sec ( 2.373%) Dispersion ... 0 min, 0.002 sec ( 1.892%) classical contributions ... 0 min, 0.000 sec ( 0.216%) integral evaluation ... 0 min, 0.012 sec ( 9.532%) iterations ... 0 min, 0.039 sec ( 30.619%) molecular gradient ... 0 min, 0.069 sec ( 54.289%) printout ... 0 min, 0.001 sec ( 1.060%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -167.522319278130 Eh :: :: total w/o Gsasa/hb -167.464741471447 Eh :: :: gradient norm 0.087324907172 Eh/a0 :: :: HOMO-LUMO gap 1.723361015643 eV :: ::.................................................:: :: SCC energy -170.086520224793 Eh :: :: -> isotropic ES 0.072533118447 Eh :: :: -> anisotropic ES 0.032825148383 Eh :: :: -> anisotropic XC 0.119900760647 Eh :: :: -> dispersion -0.170894541676 Eh :: :: -> Gsolv -0.063826023514 Eh :: :: -> Gelec -0.006248216831 Eh :: :: -> Gsasa -0.062101686555 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.557863534555 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 372 : : ANC micro-cycles 20 : : degrees of freedom 366 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0022919715051455E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010031 0.010057 0.010126 0.010169 0.010245 0.010274 0.010395 0.010425 0.010481 0.010553 0.010622 Highest eigenvalues 1.932173 1.933097 1.946055 1.946756 1.947798 2.273379 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -170.0865202 -0.170087E+03 0.177E-05 1.72 0.0 T 2 -170.0865202 0.324007E-11 0.333E-05 1.72 269.3 T 3 -170.0865202 -0.426326E-11 0.953E-06 1.72 942.3 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.069 sec * total energy : -167.5223193 Eh change -0.3126388E-12 Eh gradient norm : 0.0873249 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4093195 α lambda -0.2493260E-01 maximum displ.: 0.1456099 α in ANC's #87, #89, #218, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -170.2294657 -0.170229E+03 0.297E-01 1.79 0.0 T 2 -170.2245638 0.490186E-02 0.608E-01 1.90 1.0 T 3 -170.2314287 -0.686484E-02 0.226E-01 1.85 1.0 T 4 -170.2316469 -0.218242E-03 0.676E-02 1.83 1.0 T 5 -170.2316777 -0.307309E-04 0.230E-02 1.84 1.0 T 6 -170.2316841 -0.642548E-05 0.307E-02 1.84 1.0 T 7 -170.2316907 -0.656858E-05 0.551E-03 1.84 1.6 T 8 -170.2316905 0.123979E-06 0.349E-03 1.84 2.6 T 9 -170.2316908 -0.279606E-06 0.136E-03 1.84 6.6 T 10 -170.2316909 -0.437212E-07 0.755E-04 1.84 11.9 T 11 -170.2316909 -0.615151E-08 0.364E-04 1.84 24.7 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.070 sec * total energy : -167.5399704 Eh change -0.1765117E-01 Eh gradient norm : 0.0368057 Eh/α predicted -0.1455613E-01 ( -17.53%) displ. norm : 0.3727649 α lambda -0.7975219E-02 maximum displ.: 0.1468486 α in ANC's #87, #89, #96, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -170.3032230 -0.170303E+03 0.305E-01 1.87 0.0 T 2 -170.2981889 0.503402E-02 0.698E-01 1.97 1.0 T 3 -170.3051956 -0.700666E-02 0.221E-01 1.93 1.0 T 4 -170.3055708 -0.375184E-03 0.502E-02 1.91 1.0 T 5 -170.3055492 0.215805E-04 0.676E-02 1.91 1.0 T 6 -170.3055809 -0.316683E-04 0.262E-02 1.91 1.0 T 7 -170.3055865 -0.562087E-05 0.507E-03 1.91 1.8 T 8 -170.3055877 -0.125727E-05 0.378E-03 1.91 2.4 T 9 -170.3055879 -0.127957E-06 0.211E-03 1.91 4.3 T 10 -170.3055880 -0.881001E-07 0.606E-04 1.91 14.8 T 11 -170.3055880 -0.252163E-08 0.331E-04 1.91 27.1 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.071 sec * total energy : -167.5439810 Eh change -0.4010514E-02 Eh gradient norm : 0.0141142 Eh/α predicted -0.4542582E-02 ( 13.27%) displ. norm : 0.1889451 α lambda -0.9155413E-03 maximum displ.: 0.0548076 α in ANC's #29, #32, #45, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -170.3049559 -0.170305E+03 0.634E-02 1.90 0.0 T 2 -170.3048260 0.129837E-03 0.137E-01 1.89 1.0 T 3 -170.3049906 -0.164558E-03 0.463E-02 1.90 1.0 T 4 -170.3049915 -0.922363E-06 0.293E-02 1.90 1.0 T 5 -170.3049987 -0.724565E-05 0.261E-02 1.90 1.0 T 6 -170.3050032 -0.442213E-05 0.560E-03 1.90 1.6 T 7 -170.3050035 -0.371087E-06 0.184E-03 1.90 4.9 T 8 -170.3050033 0.204745E-06 0.235E-03 1.90 3.8 T 9 -170.3050036 -0.251908E-06 0.683E-04 1.90 13.2 T 10 -170.3050036 -0.140997E-07 0.260E-04 1.90 34.5 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.069 sec * total energy : -167.5445485 Eh change -0.5675053E-03 Eh gradient norm : 0.0064628 Eh/α predicted -0.4740979E-03 ( -16.46%) displ. norm : 0.4632347 α lambda -0.1621203E-02 maximum displ.: 0.1374970 α in ANC's #29, #32, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -170.2969402 -0.170297E+03 0.186E-01 1.87 0.0 T 2 -170.2960298 0.910410E-03 0.411E-01 1.86 1.0 T 3 -170.2971132 -0.108336E-02 0.114E-01 1.86 1.0 T 4 -170.2971443 -0.311539E-04 0.969E-02 1.86 1.0 T 5 -170.2971693 -0.250212E-04 0.527E-02 1.86 1.0 T 6 -170.2971820 -0.126522E-04 0.135E-02 1.86 1.0 T 7 -170.2971834 -0.144990E-05 0.446E-03 1.86 2.0 T 8 -170.2971835 -0.476279E-07 0.402E-03 1.86 2.2 T 9 -170.2971836 -0.784440E-07 0.118E-03 1.86 7.6 T 10 -170.2971836 -0.154810E-07 0.582E-04 1.86 15.4 T 11 -170.2971836 -0.373163E-08 0.245E-04 1.86 36.7 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.069 sec * total energy : -167.5436852 Eh change 0.8633039E-03 Eh gradient norm : 0.0275797 Eh/α predicted -0.9843624E-03 (-214.02%) displ. norm : 0.1522359 α lambda -0.2792976E-02 maximum displ.: 0.0697401 α in ANC's #14, #44, #41, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -170.3068081 -0.170307E+03 0.152E-01 1.85 0.0 T 2 -170.3061192 0.688901E-03 0.376E-01 1.86 1.0 T 3 -170.3069447 -0.825571E-03 0.671E-02 1.86 1.0 T 4 -170.3069311 0.136043E-04 0.779E-02 1.86 1.0 T 5 -170.3069472 -0.160371E-04 0.617E-02 1.86 1.0 T 6 -170.3069681 -0.209402E-04 0.846E-03 1.86 1.1 T 7 -170.3069690 -0.891874E-06 0.260E-03 1.86 3.5 T 8 -170.3069690 -0.137282E-07 0.235E-03 1.86 3.8 T 9 -170.3069691 -0.445982E-07 0.651E-04 1.86 13.8 T 10 -170.3069691 -0.214851E-08 0.323E-04 1.86 27.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.071 sec * total energy : -167.5451113 Eh change -0.1426147E-02 Eh gradient norm : 0.0090378 Eh/α predicted -0.1429281E-02 ( 0.22%) displ. norm : 0.1146232 α lambda -0.2593908E-03 maximum displ.: 0.0403556 α in ANC's #6, #12, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -170.3062977 -0.170306E+03 0.528E-02 1.88 0.0 T 2 -170.3061803 0.117399E-03 0.142E-01 1.88 1.0 T 3 -170.3063215 -0.141129E-03 0.279E-02 1.88 1.0 T 4 -170.3063259 -0.445253E-05 0.171E-02 1.87 1.0 T 5 -170.3063242 0.171904E-05 0.232E-02 1.87 1.0 T 6 -170.3063283 -0.409901E-05 0.220E-03 1.87 4.1 T 7 -170.3063283 -0.356363E-07 0.115E-03 1.87 7.8 T 8 -170.3063284 -0.196144E-07 0.983E-04 1.87 9.1 T 9 -170.3063284 -0.367107E-07 0.209E-04 1.87 43.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.071 sec * total energy : -167.5452803 Eh change -0.1689839E-03 Eh gradient norm : 0.0031477 Eh/α predicted -0.1312354E-03 ( -22.34%) displ. norm : 0.2584096 α lambda -0.2596780E-03 maximum displ.: 0.0962049 α in ANC's #6, #12, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -170.3054183 -0.170305E+03 0.357E-02 1.87 0.0 T 2 -170.3054044 0.138536E-04 0.403E-02 1.87 1.0 T 3 -170.3054307 -0.262565E-04 0.199E-02 1.87 1.0 T 4 -170.3054233 0.739715E-05 0.317E-02 1.86 1.0 T 5 -170.3054323 -0.904314E-05 0.548E-03 1.86 1.6 T 6 -170.3054327 -0.380452E-06 0.227E-03 1.86 4.0 T 7 -170.3054327 -0.205038E-07 0.106E-03 1.86 8.5 T 8 -170.3054327 0.548192E-08 0.102E-03 1.86 8.8 T 9 -170.3054327 -0.116707E-07 0.271E-04 1.86 33.1 T 10 -170.3054327 -0.488711E-09 0.151E-04 1.86 59.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -167.5454868 Eh change -0.2065274E-03 Eh gradient norm : 0.0050126 Eh/α predicted -0.1381944E-03 ( -33.09%) displ. norm : 0.4136891 α lambda -0.3062081E-03 maximum displ.: 0.1636941 α in ANC's #6, #12, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -170.3053658 -0.170305E+03 0.553E-02 1.86 0.0 T 2 -170.3053271 0.387508E-04 0.114E-01 1.85 1.0 T 3 -170.3053759 -0.488185E-04 0.274E-02 1.85 1.0 T 4 -170.3053719 0.399049E-05 0.301E-02 1.85 1.0 T 5 -170.3053752 -0.325568E-05 0.192E-02 1.85 1.0 T 6 -170.3053777 -0.255845E-05 0.505E-03 1.85 1.8 T 7 -170.3053780 -0.247967E-06 0.881E-04 1.85 10.2 T 8 -170.3053780 -0.373649E-08 0.683E-04 1.85 13.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.072 sec * total energy : -167.5457100 Eh change -0.2231816E-03 Eh gradient norm : 0.0042508 Eh/α predicted -0.1786370E-03 ( -19.96%) displ. norm : 0.3574692 α lambda -0.1925873E-03 maximum displ.: 0.1560665 α in ANC's #6, #12, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -170.3066804 -0.170307E+03 0.451E-02 1.84 0.0 T 2 -170.3066422 0.381578E-04 0.105E-01 1.84 1.0 T 3 -170.3066869 -0.446611E-04 0.197E-02 1.84 1.0 T 4 -170.3066833 0.361128E-05 0.266E-02 1.84 1.0 T 5 -170.3066861 -0.282432E-05 0.145E-02 1.84 1.0 T 6 -170.3066876 -0.151338E-05 0.300E-03 1.84 3.0 T 7 -170.3066877 -0.933412E-07 0.618E-04 1.84 14.5 T 8 -170.3066877 -0.420550E-08 0.443E-04 1.84 20.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.071 sec * total energy : -167.5458627 Eh change -0.1526948E-03 Eh gradient norm : 0.0028022 Eh/α predicted -0.1083243E-03 ( -29.06%) displ. norm : 0.3917767 α lambda -0.2088878E-03 maximum displ.: 0.1819155 α in ANC's #6, #12, #19, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -170.3086264 -0.170309E+03 0.499E-02 1.83 0.0 T 2 -170.3085715 0.548904E-04 0.120E-01 1.83 1.0 T 3 -170.3086343 -0.628193E-04 0.193E-02 1.83 1.0 T 4 -170.3086318 0.251765E-05 0.226E-02 1.83 1.0 T 5 -170.3086344 -0.257966E-05 0.765E-03 1.83 1.2 T 6 -170.3086348 -0.405674E-06 0.248E-03 1.83 3.6 T 7 -170.3086349 -0.559616E-07 0.552E-04 1.83 16.3 T 8 -170.3086348 0.132383E-08 0.480E-04 1.83 18.7 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.071 sec * total energy : -167.5460318 Eh change -0.1691123E-03 Eh gradient norm : 0.0024919 Eh/α predicted -0.1201423E-03 ( -28.96%) displ. norm : 0.4240931 α lambda -0.2121942E-03 maximum displ.: 0.2060057 α in ANC's #6, #19, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -170.3100773 -0.170310E+03 0.489E-02 1.82 0.0 T 2 -170.3100347 0.425899E-04 0.102E-01 1.82 1.0 T 3 -170.3100831 -0.483494E-04 0.221E-02 1.82 1.0 T 4 -170.3100771 0.592872E-05 0.322E-02 1.82 1.0 T 5 -170.3100834 -0.629191E-05 0.135E-02 1.82 1.0 T 6 -170.3100844 -0.964531E-06 0.221E-03 1.82 4.1 T 7 -170.3100844 -0.525005E-07 0.652E-04 1.82 13.8 T 8 -170.3100845 -0.564353E-08 0.446E-04 1.82 20.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.069 sec * total energy : -167.5461938 Eh change -0.1619764E-03 Eh gradient norm : 0.0031841 Eh/α predicted -0.1248047E-03 ( -22.95%) displ. norm : 0.3518460 α lambda -0.1387244E-03 maximum displ.: 0.1794181 α in ANC's #6, #19, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -170.3104535 -0.170310E+03 0.422E-02 1.82 0.0 T 2 -170.3104091 0.443688E-04 0.935E-02 1.82 1.0 T 3 -170.3104595 -0.503454E-04 0.210E-02 1.82 1.0 T 4 -170.3104561 0.342920E-05 0.317E-02 1.82 1.0 T 5 -170.3104601 -0.408212E-05 0.881E-03 1.82 1.0 T 6 -170.3104614 -0.128303E-05 0.276E-03 1.82 3.2 T 7 -170.3104616 -0.144747E-06 0.813E-04 1.82 11.0 T 8 -170.3104616 -0.318803E-08 0.654E-04 1.82 13.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.069 sec * total energy : -167.5462962 Eh change -0.1024551E-03 Eh gradient norm : 0.0024566 Eh/α predicted -0.7778785E-04 ( -24.08%) displ. norm : 0.2515197 α lambda -0.8453073E-04 maximum displ.: 0.1352789 α in ANC's #6, #8, #19, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -170.3105325 -0.170311E+03 0.286E-02 1.82 0.0 T 2 -170.3105084 0.241672E-04 0.660E-02 1.82 1.0 T 3 -170.3105360 -0.276631E-04 0.147E-02 1.82 1.0 T 4 -170.3105351 0.920440E-06 0.197E-02 1.82 1.0 T 5 -170.3105364 -0.126552E-05 0.522E-03 1.82 1.7 T 6 -170.3105369 -0.520789E-06 0.239E-03 1.82 3.8 T 7 -170.3105370 -0.135529E-06 0.541E-04 1.82 16.6 T 8 -170.3105370 0.134227E-08 0.521E-04 1.82 17.2 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.072 sec * total energy : -167.5463620 Eh change -0.6571341E-04 Eh gradient norm : 0.0015230 Eh/α predicted -0.4489881E-04 ( -31.67%) displ. norm : 0.3437187 α lambda -0.8093633E-04 maximum displ.: 0.1879346 α in ANC's #6, #23, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -170.3103243 -0.170310E+03 0.383E-02 1.81 0.0 T 2 -170.3102766 0.477504E-04 0.922E-02 1.81 1.0 T 3 -170.3103312 -0.545726E-04 0.185E-02 1.81 1.0 T 4 -170.3103298 0.137963E-05 0.265E-02 1.81 1.0 T 5 -170.3103317 -0.191640E-05 0.590E-03 1.81 1.5 T 6 -170.3103324 -0.741364E-06 0.298E-03 1.81 3.0 T 7 -170.3103326 -0.137661E-06 0.594E-04 1.81 15.1 T 8 -170.3103326 0.189519E-08 0.508E-04 1.81 17.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.072 sec * total energy : -167.5464483 Eh change -0.8633469E-04 Eh gradient norm : 0.0019977 Eh/α predicted -0.4256420E-04 ( -50.70%) displ. norm : 0.2751396 α lambda -0.6504011E-04 maximum displ.: 0.1484831 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -170.3101814 -0.170310E+03 0.230E-02 1.81 0.0 T 2 -170.3101704 0.109846E-04 0.428E-02 1.81 1.0 T 3 -170.3101832 -0.127930E-04 0.133E-02 1.81 1.0 T 4 -170.3101793 0.389542E-05 0.217E-02 1.81 1.0 T 5 -170.3101833 -0.394623E-05 0.381E-03 1.81 2.4 T 6 -170.3101839 -0.614402E-06 0.157E-03 1.81 5.7 T 7 -170.3101839 -0.504274E-07 0.416E-04 1.81 21.6 T 8 -170.3101839 0.301773E-08 0.392E-04 1.81 22.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.072 sec * total energy : -167.5465265 Eh change -0.7822168E-04 Eh gradient norm : 0.0022652 Eh/α predicted -0.3360415E-04 ( -57.04%) displ. norm : 0.2484335 α lambda -0.8330184E-04 maximum displ.: 0.1291904 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -170.3103895 -0.170310E+03 0.232E-02 1.80 0.0 T 2 -170.3103766 0.129044E-04 0.451E-02 1.80 1.0 T 3 -170.3103918 -0.152437E-04 0.119E-02 1.80 1.0 T 4 -170.3103865 0.530681E-05 0.230E-02 1.80 1.0 T 5 -170.3103912 -0.471879E-05 0.409E-03 1.80 2.2 T 6 -170.3103923 -0.107741E-05 0.121E-03 1.80 7.4 T 7 -170.3103923 -0.341113E-07 0.566E-04 1.80 15.9 T 8 -170.3103923 0.242147E-08 0.358E-04 1.80 25.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.071 sec * total energy : -167.5465950 Eh change -0.6853100E-04 Eh gradient norm : 0.0019286 Eh/α predicted -0.4420218E-04 ( -35.50%) displ. norm : 0.5408637 α lambda -0.1022408E-03 maximum displ.: 0.2791262 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -170.3100030 -0.170310E+03 0.461E-02 1.80 0.0 T 2 -170.3099722 0.308040E-04 0.667E-02 1.79 1.0 T 3 -170.3100081 -0.359566E-04 0.325E-02 1.79 1.0 T 4 -170.3099921 0.160105E-04 0.358E-02 1.79 1.0 T 5 -170.3100111 -0.190021E-04 0.139E-02 1.79 1.0 T 6 -170.3100127 -0.154873E-05 0.282E-03 1.79 3.2 T 7 -170.3100127 -0.878437E-07 0.105E-03 1.79 8.6 T 8 -170.3100127 0.250850E-09 0.671E-04 1.79 13.4 T 9 -170.3100128 -0.144537E-07 0.174E-04 1.79 51.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.070 sec * total energy : -167.5466919 Eh change -0.9682730E-04 Eh gradient norm : 0.0017786 Eh/α predicted -0.5772612E-04 ( -40.38%) displ. norm : 0.2915100 α lambda -0.5130966E-04 maximum displ.: 0.1560033 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -170.3104067 -0.170310E+03 0.297E-02 1.79 0.0 T 2 -170.3103896 0.170835E-04 0.561E-02 1.78 1.0 T 3 -170.3104090 -0.193582E-04 0.159E-02 1.78 1.0 T 4 -170.3104068 0.220897E-05 0.277E-02 1.78 1.0 T 5 -170.3104098 -0.295306E-05 0.215E-03 1.78 4.2 T 6 -170.3104098 -0.784015E-07 0.160E-03 1.78 5.6 T 7 -170.3104098 -0.156359E-07 0.417E-04 1.78 21.5 T 8 -170.3104098 -0.133619E-08 0.208E-04 1.78 43.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.069 sec * total energy : -167.5467579 Eh change -0.6598923E-04 Eh gradient norm : 0.0013830 Eh/α predicted -0.2662262E-04 ( -59.66%) displ. norm : 0.5420168 α lambda -0.1184984E-03 maximum displ.: 0.2783533 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -170.3111896 -0.170311E+03 0.537E-02 1.78 0.0 T 2 -170.3111541 0.354693E-04 0.841E-02 1.77 1.0 T 3 -170.3111933 -0.391434E-04 0.343E-02 1.77 1.0 T 4 -170.3111898 0.352395E-05 0.448E-02 1.77 1.0 T 5 -170.3111974 -0.760161E-05 0.567E-03 1.77 1.6 T 6 -170.3111977 -0.334746E-06 0.284E-03 1.77 3.2 T 7 -170.3111978 -0.629950E-07 0.640E-04 1.77 14.0 T 8 -170.3111978 -0.134690E-09 0.392E-04 1.77 22.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.070 sec * total energy : -167.5468953 Eh change -0.1374710E-03 Eh gradient norm : 0.0018654 Eh/α predicted -0.6697797E-04 ( -51.28%) displ. norm : 0.6397194 α lambda -0.1020702E-03 maximum displ.: 0.3279012 α in ANC's #6, #8, #3, ... * RMSD in coord.: 0.4444054 α energy gain -0.2457605E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0022437474218946E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010042 0.010055 0.010147 0.010195 0.010258 0.010290 0.010445 0.010473 0.010527 0.010617 0.010683 Highest eigenvalues 2.019905 2.021518 2.028961 2.031926 2.032575 2.412822 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -170.3092606 -0.170309E+03 0.659E-02 1.76 0.0 T 2 -170.3092075 0.530472E-04 0.103E-01 1.75 1.0 T 3 -170.3092674 -0.599316E-04 0.413E-02 1.75 1.0 T 4 -170.3092628 0.467673E-05 0.523E-02 1.75 1.0 T 5 -170.3092729 -0.101041E-04 0.473E-03 1.75 1.9 T 6 -170.3092732 -0.378932E-06 0.280E-03 1.75 3.2 T 7 -170.3092737 -0.447849E-06 0.697E-04 1.75 12.9 T 8 -170.3092737 -0.120548E-08 0.629E-04 1.75 14.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.073 sec * total energy : -167.5470059 Eh change -0.1106146E-03 Eh gradient norm : 0.0019128 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0595276 α lambda -0.3803753E-05 maximum displ.: 0.0190410 α in ANC's #23, #8, #26, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -170.3108258 -0.170311E+03 0.219E-02 1.75 0.0 T 2 -170.3108244 0.137084E-05 0.274E-02 1.75 1.0 T 3 -170.3108278 -0.337527E-05 0.130E-02 1.75 1.0 T 4 -170.3108274 0.432002E-06 0.151E-02 1.75 1.0 T 5 -170.3108284 -0.101247E-05 0.342E-03 1.75 2.6 T 6 -170.3108285 -0.839442E-07 0.136E-03 1.75 6.6 T 7 -170.3108285 -0.118851E-07 0.572E-04 1.75 15.7 T 8 -170.3108285 -0.878714E-09 0.447E-04 1.75 20.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.071 sec * total energy : -167.5470247 Eh change -0.1872531E-04 Eh gradient norm : 0.0019541 Eh/α predicted -0.1510383E-04 ( -19.34%) displ. norm : 0.1492401 α lambda -0.6170504E-04 maximum displ.: 0.0521695 α in ANC's #8, #23, #26, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -170.3136884 -0.170314E+03 0.418E-02 1.75 0.0 T 2 -170.3136869 0.153626E-05 0.461E-02 1.75 1.0 T 3 -170.3136946 -0.764772E-05 0.221E-02 1.75 1.0 T 4 -170.3136899 0.460594E-05 0.344E-02 1.75 1.0 T 5 -170.3136967 -0.670976E-05 0.294E-03 1.75 3.1 T 6 -170.3136968 -0.102952E-06 0.183E-03 1.75 4.9 T 7 -170.3136968 -0.237703E-07 0.103E-03 1.75 8.7 T 8 -170.3136968 -0.688726E-08 0.481E-04 1.75 18.7 T 9 -170.3136968 -0.357295E-08 0.189E-04 1.75 47.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.070 sec * total energy : -167.5470328 Eh change -0.8110306E-05 Eh gradient norm : 0.0038975 Eh/α predicted -0.3115821E-04 ( 284.18%) displ. norm : 0.0301258 α lambda -0.5175772E-04 maximum displ.: 0.0104382 α in ANC's #8, #3, #16, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -170.3124895 -0.170312E+03 0.181E-02 1.75 0.0 T 2 -170.3124862 0.320673E-05 0.321E-02 1.75 1.0 T 3 -170.3124908 -0.453963E-05 0.918E-03 1.75 1.0 T 4 -170.3124906 0.190264E-06 0.942E-03 1.75 1.0 T 5 -170.3124910 -0.435697E-06 0.384E-03 1.75 2.3 T 6 -170.3124911 -0.100337E-06 0.600E-04 1.75 15.0 T 7 -170.3124911 -0.240217E-08 0.281E-04 1.75 32.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.073 sec * total energy : -167.5470678 Eh change -0.3505828E-04 Eh gradient norm : 0.0019367 Eh/α predicted -0.2590249E-04 ( -26.12%) displ. norm : 0.0665818 α lambda -0.2459582E-04 maximum displ.: 0.0324189 α in ANC's #8, #3, #6, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -170.3100340 -0.170310E+03 0.161E-02 1.74 0.0 T 2 -170.3100340 0.241553E-07 0.161E-02 1.74 1.0 T 3 -170.3100350 -0.981838E-06 0.865E-03 1.74 1.0 T 4 -170.3100346 0.418202E-06 0.106E-02 1.74 1.0 T 5 -170.3100353 -0.770211E-06 0.158E-03 1.74 5.7 T 6 -170.3100354 -0.299371E-07 0.123E-03 1.74 7.3 T 7 -170.3100354 -0.502621E-08 0.430E-04 1.74 20.9 T 8 -170.3100354 -0.123734E-08 0.149E-04 1.74 60.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.072 sec * total energy : -167.5470870 Eh change -0.1915278E-04 Eh gradient norm : 0.0011456 Eh/α predicted -0.1232268E-04 ( -35.66%) displ. norm : 0.0745260 α lambda -0.1160126E-04 maximum displ.: 0.0379344 α in ANC's #8, #3, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -170.3103256 -0.170310E+03 0.982E-03 1.74 0.0 T 2 -170.3103254 0.227000E-06 0.106E-02 1.74 1.0 T 3 -170.3103256 -0.179494E-06 0.795E-03 1.74 1.1 T 4 -170.3103256 0.102350E-07 0.577E-03 1.74 1.6 T 5 -170.3103258 -0.212279E-06 0.808E-04 1.74 11.1 T 6 -170.3103258 -0.108033E-07 0.662E-04 1.74 13.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.071 sec * total energy : -167.5471029 Eh change -0.1587938E-04 Eh gradient norm : 0.0010174 Eh/α predicted -0.5817645E-05 ( -63.36%) displ. norm : 0.2458414 α lambda -0.3538114E-04 maximum displ.: 0.1209962 α in ANC's #8, #3, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -170.3111093 -0.170311E+03 0.304E-02 1.74 0.0 T 2 -170.3111088 0.510201E-06 0.227E-02 1.73 1.0 T 3 -170.3111075 0.125077E-05 0.235E-02 1.73 1.0 T 4 -170.3111089 -0.137678E-05 0.183E-02 1.73 1.0 T 5 -170.3111108 -0.194642E-05 0.145E-03 1.73 6.2 T 6 -170.3111109 -0.584136E-07 0.739E-04 1.73 12.2 T 7 -170.3111109 0.317652E-08 0.671E-04 1.73 13.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.072 sec * total energy : -167.5471426 Eh change -0.3974285E-04 Eh gradient norm : 0.0008440 Eh/α predicted -0.1816595E-04 ( -54.29%) displ. norm : 0.2858052 α lambda -0.2670770E-04 maximum displ.: 0.1412831 α in ANC's #8, #3, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -170.3111951 -0.170311E+03 0.347E-02 1.73 0.0 T 2 -170.3111937 0.145071E-05 0.331E-02 1.73 1.0 T 3 -170.3111945 -0.808606E-06 0.284E-02 1.72 1.0 T 4 -170.3111939 0.586435E-06 0.190E-02 1.72 1.0 T 5 -170.3111968 -0.286856E-05 0.249E-03 1.73 3.6 T 6 -170.3111969 -0.100025E-06 0.214E-03 1.73 4.2 T 7 -170.3111969 -0.455481E-07 0.420E-04 1.73 21.4 T 8 -170.3111969 0.803027E-09 0.309E-04 1.73 29.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.072 sec * total energy : -167.5471708 Eh change -0.2817950E-04 Eh gradient norm : 0.0009745 Eh/α predicted -0.1384096E-04 ( -50.88%) displ. norm : 0.2215645 α lambda -0.1734721E-04 maximum displ.: 0.1103533 α in ANC's #8, #3, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -170.3114130 -0.170311E+03 0.247E-02 1.72 0.0 T 2 -170.3114113 0.172671E-05 0.236E-02 1.72 1.0 T 3 -170.3114114 -0.557965E-07 0.224E-02 1.72 1.0 T 4 -170.3114125 -0.114742E-05 0.155E-02 1.72 1.0 T 5 -170.3114138 -0.130559E-05 0.141E-03 1.72 6.4 T 6 -170.3114138 -0.333466E-07 0.101E-03 1.72 8.9 T 7 -170.3114139 -0.578751E-08 0.267E-04 1.72 33.6 T 8 -170.3114139 0.518781E-09 0.276E-04 1.72 32.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.072 sec * total energy : -167.5471923 Eh change -0.2146885E-04 Eh gradient norm : 0.0007686 Eh/α predicted -0.8863065E-05 ( -58.72%) displ. norm : 0.2869056 α lambda -0.2510191E-04 maximum displ.: 0.1410374 α in ANC's #8, #3, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -170.3116213 -0.170312E+03 0.299E-02 1.71 0.0 T 2 -170.3116180 0.326688E-05 0.310E-02 1.71 1.0 T 3 -170.3116198 -0.178825E-05 0.251E-02 1.71 1.0 T 4 -170.3116208 -0.994278E-06 0.188E-02 1.71 1.0 T 5 -170.3116227 -0.190013E-05 0.204E-03 1.71 4.4 T 6 -170.3116228 -0.562795E-07 0.142E-03 1.71 6.3 T 7 -170.3116228 -0.122712E-07 0.307E-04 1.71 29.3 T 8 -170.3116228 0.512983E-09 0.291E-04 1.71 30.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.072 sec * total energy : -167.5472241 Eh change -0.3181926E-04 Eh gradient norm : 0.0007087 Eh/α predicted -0.1301044E-04 ( -59.11%) displ. norm : 0.4122979 α lambda -0.3504787E-04 maximum displ.: 0.1989218 α in ANC's #3, #8, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -170.3111158 -0.170311E+03 0.428E-02 1.70 0.0 T 2 -170.3111015 0.142575E-04 0.583E-02 1.70 1.0 T 3 -170.3111166 -0.150411E-04 0.288E-02 1.70 1.0 T 4 -170.3111160 0.551980E-06 0.233E-02 1.70 1.0 T 5 -170.3111194 -0.335671E-05 0.276E-03 1.70 3.2 T 6 -170.3111195 -0.886407E-07 0.164E-03 1.70 5.5 T 7 -170.3111195 -0.152152E-07 0.529E-04 1.70 17.0 T 8 -170.3111195 -0.959915E-09 0.352E-04 1.70 25.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.072 sec * total energy : -167.5472644 Eh change -0.4035561E-04 Eh gradient norm : 0.0008370 Eh/α predicted -0.1885044E-04 ( -53.29%) displ. norm : 0.3454621 α lambda -0.2525704E-04 maximum displ.: 0.1717397 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -170.3111472 -0.170311E+03 0.357E-02 1.69 0.0 T 2 -170.3111347 0.124407E-04 0.543E-02 1.69 1.0 T 3 -170.3111489 -0.141864E-04 0.213E-02 1.69 1.0 T 4 -170.3111477 0.119285E-05 0.199E-02 1.69 1.0 T 5 -170.3111503 -0.253901E-05 0.260E-03 1.69 3.5 T 6 -170.3111503 -0.787113E-07 0.151E-03 1.69 6.0 T 7 -170.3111504 -0.127881E-07 0.415E-04 1.69 21.7 T 8 -170.3111504 -0.884427E-09 0.207E-04 1.69 43.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.071 sec * total energy : -167.5472912 Eh change -0.2680859E-04 Eh gradient norm : 0.0009105 Eh/α predicted -0.1330222E-04 ( -50.38%) displ. norm : 0.2082811 α lambda -0.1550076E-04 maximum displ.: 0.1078752 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -170.3113174 -0.170311E+03 0.232E-02 1.69 0.0 T 2 -170.3113091 0.827182E-05 0.435E-02 1.69 1.0 T 3 -170.3113186 -0.950761E-05 0.111E-02 1.69 1.0 T 4 -170.3113184 0.261850E-06 0.109E-02 1.69 1.0 T 5 -170.3113189 -0.512849E-06 0.100E-03 1.69 8.9 T 6 -170.3113189 -0.116171E-07 0.823E-04 1.69 10.9 T 7 -170.3113189 -0.350164E-08 0.324E-04 1.69 27.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.072 sec * total energy : -167.5473083 Eh change -0.1705389E-04 Eh gradient norm : 0.0008136 Eh/α predicted -0.7900519E-05 ( -53.67%) displ. norm : 0.1707694 α lambda -0.1468864E-04 maximum displ.: 0.0898803 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -170.3113959 -0.170311E+03 0.201E-02 1.69 0.0 T 2 -170.3113917 0.414967E-05 0.337E-02 1.69 1.0 T 3 -170.3113967 -0.495553E-05 0.106E-02 1.69 1.0 T 4 -170.3113964 0.289746E-06 0.114E-02 1.69 1.0 T 5 -170.3113970 -0.607125E-06 0.143E-03 1.69 6.3 T 6 -170.3113970 -0.302019E-07 0.993E-04 1.69 9.0 T 7 -170.3113970 -0.588270E-08 0.245E-04 1.69 36.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.072 sec * total energy : -167.5473246 Eh change -0.1632089E-04 Eh gradient norm : 0.0005960 Eh/α predicted -0.7440756E-05 ( -54.41%) displ. norm : 0.1519598 α lambda -0.1293820E-04 maximum displ.: 0.0810772 α in ANC's #3, #6, #13, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -170.3112002 -0.170311E+03 0.181E-02 1.68 0.0 T 2 -170.3111963 0.384245E-05 0.313E-02 1.68 1.0 T 3 -170.3112009 -0.454680E-05 0.935E-03 1.68 1.0 T 4 -170.3112007 0.207064E-06 0.990E-03 1.68 1.0 T 5 -170.3112011 -0.419699E-06 0.983E-04 1.68 9.1 T 6 -170.3112011 -0.175604E-07 0.450E-04 1.68 20.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.072 sec * total energy : -167.5473395 Eh change -0.1483947E-04 Eh gradient norm : 0.0005631 Eh/α predicted -0.6538633E-05 ( -55.94%) displ. norm : 0.1577184 α lambda -0.1288972E-04 maximum displ.: 0.0849181 α in ANC's #3, #6, #13, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -170.3111734 -0.170311E+03 0.160E-02 1.68 0.0 T 2 -170.3111725 0.870659E-06 0.183E-02 1.68 1.0 T 3 -170.3111734 -0.872395E-06 0.113E-02 1.68 1.0 T 4 -170.3111733 0.648322E-07 0.990E-03 1.68 1.0 T 5 -170.3111738 -0.494850E-06 0.968E-04 1.68 9.3 T 6 -170.3111738 -0.167263E-07 0.423E-04 1.68 21.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.071 sec * total energy : -167.5473546 Eh change -0.1511082E-04 Eh gradient norm : 0.0006184 Eh/α predicted -0.6518970E-05 ( -56.86%) displ. norm : 0.1912784 α lambda -0.1463859E-04 maximum displ.: 0.1041066 α in ANC's #3, #6, #13, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -170.3112185 -0.170311E+03 0.178E-02 1.68 0.0 T 2 -170.3112181 0.420545E-06 0.149E-02 1.68 1.0 T 3 -170.3112174 0.685387E-06 0.177E-02 1.68 1.0 T 4 -170.3112184 -0.994406E-06 0.655E-03 1.68 1.4 T 5 -170.3112190 -0.598691E-06 0.117E-03 1.68 7.6 T 6 -170.3112190 -0.221065E-07 0.375E-04 1.68 24.0 T 7 -170.3112190 -0.364693E-08 0.284E-04 1.68 31.6 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.072 sec * total energy : -167.5473712 Eh change -0.1666972E-04 Eh gradient norm : 0.0006211 Eh/α predicted -0.7442348E-05 ( -55.35%) displ. norm : 0.2048329 α lambda -0.1408993E-04 maximum displ.: 0.1146361 α in ANC's #3, #6, #13, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -170.3113682 -0.170311E+03 0.185E-02 1.68 0.0 T 2 -170.3113685 -0.319392E-06 0.117E-02 1.67 1.0 T 3 -170.3113670 0.155055E-05 0.170E-02 1.67 1.0 T 4 -170.3113686 -0.164857E-05 0.431E-03 1.67 2.1 T 5 -170.3113688 -0.188959E-06 0.287E-03 1.67 3.1 T 6 -170.3113689 -0.731262E-07 0.346E-04 1.67 25.9 T 7 -170.3113689 0.328100E-09 0.345E-04 1.67 26.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.071 sec * total energy : -167.5473868 Eh change -0.1553881E-04 Eh gradient norm : 0.0005166 Eh/α predicted -0.7177914E-05 ( -53.81%) displ. norm : 0.1718385 α lambda -0.1056520E-04 maximum displ.: 0.1001584 α in ANC's #3, #6, #13, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -170.3116287 -0.170312E+03 0.158E-02 1.67 0.0 T 2 -170.3116290 -0.241981E-06 0.131E-02 1.67 1.0 T 3 -170.3116290 -0.649361E-07 0.126E-02 1.67 1.0 T 4 -170.3116293 -0.223103E-06 0.683E-03 1.67 1.3 T 5 -170.3116294 -0.154684E-06 0.345E-03 1.67 2.6 T 6 -170.3116295 -0.944978E-07 0.506E-04 1.67 17.7 T 7 -170.3116295 -0.101633E-08 0.335E-04 1.67 26.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.072 sec * total energy : -167.5473983 Eh change -0.1148468E-04 Eh gradient norm : 0.0003810 Eh/α predicted -0.5355542E-05 ( -53.37%) displ. norm : 0.1222824 α lambda -0.6713980E-05 maximum displ.: 0.0749577 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -170.3117073 -0.170312E+03 0.114E-02 1.67 0.0 T 2 -170.3117074 -0.428520E-07 0.112E-02 1.67 1.0 T 3 -170.3117077 -0.322422E-06 0.686E-03 1.67 1.3 T 4 -170.3117077 0.412594E-07 0.557E-03 1.67 1.6 T 5 -170.3117078 -0.116155E-06 0.244E-03 1.67 3.7 T 6 -170.3117078 -0.495519E-07 0.239E-04 1.67 37.6 T 7 -170.3117078 -0.142222E-09 0.233E-04 1.67 38.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.072 sec * total energy : -167.5474057 Eh change -0.7441121E-05 Eh gradient norm : 0.0003240 Eh/α predicted -0.3381431E-05 ( -54.56%) displ. norm : 0.0881002 α lambda -0.4755624E-05 maximum displ.: 0.0553388 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -170.3117562 -0.170312E+03 0.778E-03 1.67 0.0 T 2 -170.3117562 0.502644E-08 0.723E-03 1.67 1.2 T 3 -170.3117563 -0.145872E-06 0.448E-03 1.67 2.0 T 4 -170.3117564 -0.284054E-07 0.204E-03 1.66 4.4 T 5 -170.3117564 -0.206066E-07 0.118E-03 1.66 7.6 T 6 -170.3117564 -0.813785E-08 0.246E-04 1.66 36.6 T 7 -170.3117564 -0.357147E-09 0.143E-04 1.66 62.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.071 sec * total energy : -167.5474113 Eh change -0.5606315E-05 Eh gradient norm : 0.0003068 Eh/α predicted -0.2389051E-05 ( -57.39%) displ. norm : 0.0834612 α lambda -0.4674544E-05 maximum displ.: 0.0526066 α in ANC's #3, #6, #11, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -170.3116883 -0.170312E+03 0.733E-03 1.66 0.0 T 2 -170.3116882 0.781097E-07 0.663E-03 1.66 1.4 T 3 -170.3116882 -0.209087E-07 0.572E-03 1.66 1.6 T 4 -170.3116882 -0.160748E-07 0.431E-03 1.66 2.1 T 5 -170.3116883 -0.103076E-06 0.331E-04 1.66 27.1 T 6 -170.3116883 -0.236594E-08 0.144E-04 1.66 62.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.072 sec * total energy : -167.5474172 Eh change -0.5898696E-05 Eh gradient norm : 0.0003101 Eh/α predicted -0.2349087E-05 ( -60.18%) displ. norm : 0.1030717 α lambda -0.5951935E-05 maximum displ.: 0.0650539 α in ANC's #3, #6, #11, ... * RMSD in coord.: 0.2919828 α energy gain -0.5218797E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0023442525528491E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010045 0.010056 0.010150 0.010201 0.010251 0.010293 0.010449 0.010476 0.010531 0.010620 0.010671 Highest eigenvalues 2.020539 2.022149 2.029202 2.032566 2.033038 2.411268 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -170.3115970 -0.170312E+03 0.955E-03 1.66 0.0 T 2 -170.3115969 0.106185E-06 0.811E-03 1.66 1.1 T 3 -170.3115967 0.166294E-06 0.951E-03 1.66 1.0 T 4 -170.3115970 -0.301646E-06 0.254E-03 1.66 3.5 T 5 -170.3115971 -0.401680E-07 0.587E-04 1.66 15.3 T 6 -170.3115971 -0.485679E-08 0.211E-04 1.66 42.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.072 sec * total energy : -167.5474247 Eh change -0.7538975E-05 Eh gradient norm : 0.0003426 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0182337 α lambda -0.1357562E-06 maximum displ.: 0.0106669 α in ANC's #3, #29, #22, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -170.3117044 -0.170312E+03 0.444E-03 1.66 0.0 T 2 -170.3117044 0.243010E-07 0.554E-03 1.66 1.6 T 3 -170.3117045 -0.100931E-06 0.231E-03 1.66 3.9 T 4 -170.3117044 0.129468E-07 0.268E-03 1.66 3.4 T 5 -170.3117045 -0.333260E-07 0.468E-04 1.66 19.2 T 6 -170.3117045 -0.220740E-08 0.112E-04 1.66 80.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.072 sec * total energy : -167.5474272 Eh change -0.2412545E-05 Eh gradient norm : 0.0002952 Eh/α predicted -0.1050917E-05 ( -56.44%) displ. norm : 0.0815120 α lambda -0.8045725E-05 maximum displ.: 0.0436028 α in ANC's #3, #29, #11, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0251079 Eh -15.7554 kcal/mol total RMSD : 0.6659983 a0 0.3524 Å total power (kW/mol): -1.4981986 (step) -7.4565 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.841 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.363 sec ( 4.105%) ANC generation ... 0 min, 0.036 sec ( 0.407%) coordinate transformation ... 0 min, 0.004 sec ( 0.050%) single point calculation ... 0 min, 8.343 sec ( 94.367%) optimization log ... 0 min, 0.068 sec ( 0.765%) hessian update ... 0 min, 0.004 sec ( 0.042%) rational function ... 0 min, 0.013 sec ( 0.151%) ================ final structure: ================ 124 xtb: 6.5.1 (b24c23e) N -3.45770044247052 -3.50702138685909 2.00096357210547 C -3.04010649374010 -4.44284441649444 0.97968383985326 C -2.65896308058823 -5.77207383151738 1.63938908042316 N -3.50866867123121 -6.02308669073740 2.79886404595337 C -4.85561292788576 -6.42948159849207 2.40256100967901 C -5.84265319620400 -6.08520967207467 3.51883921944855 N -5.54884806094376 -4.75632725576932 4.01491314971833 Mo -3.71870356298171 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2.14263445672493 -5.62866093879125 0.56454509291500 H 3.45731493952051 -2.77908452942077 2.61424406769507 H 4.95583308283826 -3.09082278355408 4.54187520008791 H 5.75539343356608 -5.35346992995888 5.13515956489263 H 5.05100713286446 -7.28832191039464 3.78954305760565 H 3.53815016963401 -6.98068918116161 1.87249451054129 H 1.51128791782512 -2.56591330764019 -0.52732161644946 H -0.45055742041626 -1.17904224880059 -0.04329772966555 H -6.97007652729390 -5.19179683212138 6.27214897442754 H -8.31702439233679 -4.11105678020726 5.89809505232452 H -8.10748882065037 -5.59998407787175 4.97785114623189 H -6.28410318355144 -3.14511271793707 5.01914669340482 H -6.80953504510210 -2.96731024571994 2.62254201711313 H -7.98264534610286 -4.29587660716659 2.75518001878300 H -10.21827070999512 -3.81588529188715 3.32803276743670 H -11.93621670979118 -2.24090199203364 4.08975002509954 H -11.15233869259633 1.17601119859572 5.42523033436266 H -12.28793562188397 0.48724980199155 4.25598274231384 H -14.28889169688274 -0.29934413260670 5.19729113075216 H -15.54309754051077 -1.32297897239966 7.04609278676072 H -14.37755232591970 -1.98039629979288 9.12029860776120 H -11.94514071490780 -1.60621601842958 9.32886679621051 H -10.69164425887627 -0.58349206945849 7.47341058893452 H -8.90470842963675 0.61492085712405 5.01525291749904 H -7.18749534142113 -0.95685022406674 4.24775077181697 H -4.25219768688807 -6.35684558551549 6.77633399129585 H -2.66039992462353 -6.97215229928131 7.25444540000986 H -3.52644414828655 -5.85118483818426 8.30627536916045 H -3.37342084004580 -4.04723070666575 6.70800431856437 H -1.06450958925874 -3.50247575105188 6.76411772976926 H -1.56030225938847 -4.27062958825379 8.28036197676299 H -0.78091614671738 -6.62715808955030 8.77510451983035 H 1.05449897887498 -8.22556395090962 8.51582941046994 H 3.07530479905252 -8.55711609699109 5.60977641862989 H 2.86179924966540 -9.09677396085221 7.27628182846931 H 5.45770433591955 -9.11615412055950 5.87481440886738 H 7.68111865584683 -8.24923343190738 6.45977561963530 H 7.89296819676087 -6.28460789589007 7.94176744906309 H 5.85964852812818 -5.20111526584065 8.83148002618241 H 3.63903121933026 -6.06529395845996 8.24071398220445 H 2.53123061025854 -6.00211580813665 5.18889650048251 H 0.68505269540919 -4.39946995760323 5.44799513834467 N -3.91873396810964 -2.54368424859987 4.68205856909539 N -4.05733745534415 -1.54335022575564 5.22687381332353 Bond Distances (Angstroems) --------------------------- N1-C2=1.4468 N1-Mo8=1.9463 N1-C25=1.4480 C2-N1=1.4468 C2-C3=1.5321 C2-H20=1.0998 C2-H21=1.1064 C3-C2=1.5321 C3-N4=1.4592 C3-H22=1.0933 C3-H23=1.1021 N4-C3=1.4592 N4-C5=1.4617 N4-Mo8=2.1603 N4-C11=1.4624 C5-N4=1.4617 C5-C6=1.5293 C5-H18=1.0938 C5-H19=1.1011 C6-C5=1.5293 C6-N7=1.4486 C6-H16=1.0974 C6-H17=1.1052 N7-C6=1.4486 N7-Mo8=1.9425 N7-C41=1.4411 Mo8-N1=1.9463 Mo8-N4=2.1603 Mo8-N7=1.9425 Mo8-N9=1.9517 Mo8-N123=1.8174 N9-Mo8=1.9517 N9-C10=1.4472 N9-C57=1.4419 C10-N9=1.4472 C10-C11=1.5358 C10-H12=1.0947 C10-H13=1.1009 C11-N4=1.4624 C11-C10=1.5358 C11-H14=1.0933 C11-H15=1.1005 H12-C10=1.0947 H13-C10=1.1009 H14-C11=1.0933 H15-C11=1.1005 H16-C6=1.0974 H17-C6=1.1052 H18-C5=1.0938 H19-C5=1.1011 H20-C2=1.0998 H21-C2=1.1064 H22-C3=1.0933 H23-C3=1.1021 C24-C25=1.5340 C24-H72=1.0883 C24-H73=1.0870 C24-H74=1.0877 C25-N1=1.4480 C25-C24=1.5340 C25-C26=1.5652 C25-H75=1.1012 C26-C25=1.5652 C26-C27=1.4942 C26-H76=1.0912 C26-H77=1.0932 C27-C26=1.4942 C27-C28=1.3935 C27-C39=1.3902 C28-C27=1.3935 C28-C29=1.3835 C28-H78=1.0914 C29-C28=1.3835 C29-C30=1.3909 C29-H79=1.0819 C30-C29=1.3909 C30-C31=1.5064 C30-C38=1.3885 C31-C30=1.5064 C31-C32=1.5063 C31-H80=1.0942 C31-H81=1.0947 C32-C31=1.5063 C32-C33=1.3905 C32-C37=1.3889 C33-C32=1.3905 C33-C34=1.3834 C33-H82=1.0811 C34-C33=1.3834 C34-C35=1.3854 C34-H83=1.0806 C35-C34=1.3854 C35-C36=1.3842 C35-H84=1.0797 C36-C35=1.3842 C36-C37=1.3847 C36-H85=1.0801 C37-C32=1.3889 C37-C36=1.3847 C37-H86=1.0817 C38-C30=1.3885 C38-C39=1.3836 C38-H87=1.0814 C39-C27=1.3902 C39-C38=1.3836 C39-H88=1.0812 C40-C41=1.5341 C40-H89=1.0884 C40-H90=1.0874 C40-H91=1.0877 C41-N7=1.4411 C41-C40=1.5341 C41-C42=1.5531 C41-H92=1.0959 C42-C41=1.5531 C42-C43=1.4973 C42-H93=1.0961 C42-H94=1.0921 C43-C42=1.4973 C43-C44=1.3902 C43-C55=1.3902 C44-C43=1.3902 C44-C45=1.3819 C44-H95=1.0814 C45-C44=1.3819 C45-C46=1.3895 C45-H96=1.0811 C46-C45=1.3895 C46-C47=1.5072 C46-C54=1.3885 C47-C46=1.5072 C47-C48=1.5067 C47-H97=1.0930 C47-H98=1.0931 C48-C47=1.5067 C48-C49=1.3881 C48-C53=1.3907 C49-C48=1.3881 C49-C50=1.3850 C49-H99=1.0815 C50-C49=1.3850 C50-C51=1.3839 C50-H100=1.0809 C51-C50=1.3839 C51-C52=1.3857 C51-H101=1.0805 C52-C51=1.3857 C52-C53=1.3827 C52-H102=1.0808 C53-C48=1.3907 C53-C52=1.3827 C53-H103=1.0811 C54-C46=1.3885 C54-C55=1.3831 C54-H104=1.0815 C55-C43=1.3902 C55-C54=1.3831 C55-H105=1.0812 C56-C57=1.5368 C56-H106=1.0899 C56-H107=1.0872 C56-H108=1.0875 C57-N9=1.4419 C57-C56=1.5368 C57-C58=1.5613 C57-H109=1.1012 C58-C57=1.5613 C58-C59=1.4978 C58-H110=1.0938 C58-H111=1.0925 C59-C58=1.4978 C59-C60=1.3905 C59-C71=1.3919 C60-C59=1.3905 C60-C61=1.3841 C60-H112=1.0808 C61-C60=1.3841 C61-C62=1.3883 C61-H113=1.0817 C62-C61=1.3883 C62-C63=1.5023 C62-C70=1.3909 C63-C62=1.5023 C63-C64=1.5101 C63-H114=1.0939 C63-H115=1.0950 C64-C63=1.5101 C64-C65=1.3907 C64-C69=1.3882 C65-C64=1.3907 C65-C66=1.3830 C65-H116=1.0817 C66-C65=1.3830 C66-C67=1.3853 C66-H117=1.0809 C67-C66=1.3853 C67-C68=1.3843 C67-H118=1.0806 C68-C67=1.3843 C68-C69=1.3848 C68-H119=1.0809 C69-C64=1.3882 C69-C68=1.3848 C69-H120=1.0804 C70-C62=1.3909 C70-C71=1.3811 C70-H121=1.0809 C71-C59=1.3919 C71-C70=1.3811 C71-H122=1.0811 H72-C24=1.0883 H73-C24=1.0870 H74-C24=1.0877 H75-C25=1.1012 H76-C26=1.0912 H77-C26=1.0932 H78-C28=1.0914 H79-C29=1.0819 H80-C31=1.0942 H81-C31=1.0947 H82-C33=1.0811 H83-C34=1.0806 H84-C35=1.0797 H85-C36=1.0801 H86-C37=1.0817 H87-C38=1.0814 H88-C39=1.0812 H89-C40=1.0884 H90-C40=1.0874 H91-C40=1.0877 H92-C41=1.0959 H93-C42=1.0961 H94-C42=1.0921 H95-C44=1.0814 H96-C45=1.0811 H97-C47=1.0930 H98-C47=1.0931 H99-C49=1.0815 H100-C50=1.0809 H101-C51=1.0805 H102-C52=1.0808 H103-C53=1.0811 H104-C54=1.0815 H105-C55=1.0812 H106-C56=1.0899 H107-C56=1.0872 H108-C56=1.0875 H109-C57=1.1012 H110-C58=1.0938 H111-C58=1.0925 H112-C60=1.0808 H113-C61=1.0817 H114-C63=1.0939 H115-C63=1.0950 H116-C65=1.0817 H117-C66=1.0809 H118-C67=1.0806 H119-C68=1.0809 H120-C69=1.0804 H121-C70=1.0809 H122-C71=1.0811 N123-Mo8=1.8174 N123-N124=1.1475 N124-N123=1.1475 C H Rav=1.0889 sigma=0.0077 Rmin=1.0797 Rmax=1.1064 63 C C Rav=1.4322 sigma=0.0653 Rmin=1.3811 Rmax=1.5652 54 N C Rav=1.4508 sigma=0.0078 Rmin=1.4411 Rmax=1.4624 9 N N Rav=1.1475 sigma=0.0000 Rmin=1.1475 Rmax=1.1475 1 Mo N Rav=1.9636 sigma=0.1104 Rmin=1.8174 Rmax=2.1603 5 selected bond angles (degree) -------------------- Mo8-N1-C2=119.47 C25-N1-C2=116.03 C25-N1-Mo8=123.95 C3-C2-N1=109.21 H20-C2-N1=112.12 H20-C2-C3=108.04 H21-C2-N1=110.68 H21-C2-C3=109.92 H21-C2-H20=106.81 N4-C3-C2=110.27 H22-C3-C2=108.17 H22-C3-N4=107.70 H23-C3-C2=110.67 H23-C3-N4=111.39 H23-C3-H22=108.53 C5-N4-C3=111.65 Mo8-N4-C3=106.47 Mo8-N4-C5=106.40 C11-N4-C3=111.20 C11-N4-C5=111.95 C11-N4-Mo8=108.85 C6-C5-N4=109.53 H18-C5-N4=107.84 H18-C5-C6=107.73 H19-C5-N4=111.46 H19-C5-C6=111.33 H19-C5-H18=108.82 N7-C6-C5=109.00 H16-C6-C5=108.24 H16-C6-N7=111.92 H17-C6-C5=110.16 H17-C6-N7=110.62 H17-C6-H16=106.85 Mo8-N7-C6=116.85 C41-N7-C6=115.15 C41-N7-Mo8=127.76 N4-Mo8-N1= 79.83 N7-Mo8-N1=108.74 N7-Mo8-N4= 81.82 N9-Mo8-N1=134.56 N9-Mo8-N4= 81.11 N9-Mo8-N7=108.82 N123-Mo8-N1=100.08 N123-Mo8-N4=179.24 N123-Mo8-N7= 97.50 N123-Mo8-N9= 99.46 C10-N9-Mo8=115.31 C57-N9-Mo8=124.89 C57-N9-C10=117.51 C11-C10-N9=107.82 H12-C10-N9=112.86 H12-C10-C11=109.41 H13-C10-N9=110.54 H13-C10-C11=109.54 H13-C10-H12=106.66 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=350.75 C3-C2-N1-C25=162.53 H20-C2-N1-Mo8=231.04 H20-C2-N1-C25= 42.82 H21-C2-N1-Mo8=111.89 H21-C2-N1-C25=283.67 N4-C3-C2-N1= 34.31 N4-C3-C2-H20=156.51 N4-C3-C2-H21=272.71 H22-C3-C2-N1=276.77 H22-C3-C2-H20= 38.97 H22-C3-C2-H21=155.17 H23-C3-C2-N1=158.00 H23-C3-C2-H20=280.20 H23-C3-C2-H21= 36.40 C5-N4-C3-C2= 74.52 C5-N4-C3-H22=192.35 C5-N4-C3-H23=311.25 Mo8-N4-C3-C2=318.79 Mo8-N4-C3-H22= 76.61 Mo8-N4-C3-H23=195.51 C11-N4-C3-C2=200.36 C11-N4-C3-H22=318.18 C11-N4-C3-H23= 77.08 C6-C5-N4-C3=205.03 C6-C5-N4-Mo8=320.81 C6-C5-N4-C11= 79.61 H18-C5-N4-C3=322.00 H18-C5-N4-Mo8= 77.78 H18-C5-N4-C11=196.58 H19-C5-N4-C3= 81.38 H19-C5-N4-Mo8=197.16 H19-C5-N4-C11=315.96 N7-C6-C5-N4= 43.76 N7-C6-C5-H18=286.71 N7-C6-C5-H19=167.48 H16-C6-C5-N4=165.71 H16-C6-C5-H18= 48.67 H16-C6-C5-H19=289.43 H17-C6-C5-N4=282.21 H17-C6-C5-H18=165.16 H17-C6-C5-H19= 45.93 Mo8-N7-C6-C5=333.41 Mo8-N7-C6-H16=213.71 Mo8-N7-C6-H17= 94.67 C41-N7-C6-C5=148.18 C41-N7-C6-H16= 28.48 C41-N7-C6-H17=269.45 N4-Mo8-N1-C2=349.37 N4-Mo8-N1-C25=178.28 N7-Mo8-N1-C2=271.69 N7-Mo8-N1-C25=100.60 N9-Mo8-N1-C2= 55.98 N9-Mo8-N1-C25=244.89 N123-Mo8-N1-C2=170.14 N123-Mo8-N1-C25=359.04 N1-Mo8-N4-C3= 28.68 N1-Mo8-N4-C5=269.46 N1-Mo8-N4-C11=148.65 N7-Mo8-N4-C3=139.50 N7-Mo8-N4-C5= 20.28 N7-Mo8-N4-C11=259.47 N9-Mo8-N4-C3=250.13 N9-Mo8-N4-C5=130.91 N9-Mo8-N4-C11= 10.10 N123-Mo8-N4-C3=111.92 N123-Mo8-N4-C5=352.71 N123-Mo8-N4-C11=231.89 N1-Mo8-N7-C6= 80.23 N1-Mo8-N7-C41=266.21 N4-Mo8-N7-C6= 3.94 N4-Mo8-N7-C41=189.93 N9-Mo8-N7-C6=286.30 N9-Mo8-N7-C41=112.28 N123-Mo8-N7-C6=183.59 N123-Mo8-N7-C41= 9.57 C10-N9-Mo8-N1=310.91 C10-N9-Mo8-N4= 17.03 C10-N9-Mo8-N7= 95.18 C10-N9-Mo8-N123=196.52 C57-N9-Mo8-N1=148.59 C57-N9-Mo8-N4=214.71 C57-N9-Mo8-N7=292.85 C57-N9-Mo8-N123= 34.19 C11-C10-N9-Mo8=320.39 C11-C10-N9-C57=124.08 H12-C10-N9-Mo8=199.45 H12-C10-N9-C57= 3.14 H13-C10-N9-Mo8= 80.10 H13-C10-N9-C57=243.79 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 313 : : # atomic orbitals 312 : : # shells 186 : : # electrons 315 : : 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 -170.3117045 -0.170312E+03 0.122E-04 1.66 0.0 T 2 -170.3117045 0.200941E-09 0.203E-04 1.66 44.2 T 3 -170.3117045 -0.306244E-09 0.287E-05 1.66 312.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6754591 -18.3802 ... ... ... ... 152 2.0000 -0.3824170 -10.4061 153 2.0000 -0.3799030 -10.3377 154 2.0000 -0.3493728 -9.5069 155 2.0000 -0.3366109 -9.1596 156 2.0000 -0.3242633 -8.8237 157 1.9835 -0.2914090 -7.9296 158 1.0165 -0.2836420 -7.7183 (HOMO) 159 -0.2224955 -6.0544 (LUMO) 160 -0.2217296 -6.0336 161 -0.2208502 -6.0096 162 -0.2202173 -5.9924 163 -0.2195059 -5.9731 ... ... ... 312 1.5829057 43.0731 ------------------------------------------------------------- HL-Gap 0.0611466 Eh 1.6639 eV Fermi-level -0.2702971 Eh -7.3552 eV SCC (total) 0 d, 0 h, 0 min, 0.127 sec SCC setup ... 0 min, 0.003 sec ( 2.048%) Dispersion ... 0 min, 0.002 sec ( 1.784%) classical contributions ... 0 min, 0.000 sec ( 0.231%) integral evaluation ... 0 min, 0.012 sec ( 9.445%) iterations ... 0 min, 0.039 sec ( 30.515%) molecular gradient ... 0 min, 0.070 sec ( 54.943%) printout ... 0 min, 0.001 sec ( 1.014%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -167.547427161252 Eh :: :: total w/o Gsasa/hb -167.491690332670 Eh :: :: gradient norm 0.000295660888 Eh/a0 :: :: HOMO-LUMO gap 1.663882787914 eV :: ::.................................................:: :: SCC energy -170.311704474530 Eh :: :: -> isotropic ES 0.074288698131 Eh :: :: -> anisotropic ES 0.028290643042 Eh :: :: -> anisotropic XC 0.113304134845 Eh :: :: -> dispersion -0.176251085471 Eh :: :: -> Gsolv -0.061432026536 Eh :: :: -> Gelec -0.005695197953 Eh :: :: -> Gsasa -0.060260708454 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.757496658843 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00030 estimated CPU time 56.22 min estimated wall time 7.03 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -10.34 4.88 7.41 12.55 13.44 18.38 eigval : 18.89 21.56 22.51 27.59 30.00 36.09 eigval : 38.21 44.90 48.58 49.09 53.80 55.27 eigval : 58.42 63.95 65.48 78.87 80.66 91.76 eigval : 95.12 103.70 105.03 112.47 122.91 144.17 eigval : 149.94 154.51 161.99 170.53 176.30 184.22 eigval : 193.44 199.44 209.64 212.90 222.61 228.12 eigval : 236.93 246.47 251.49 259.68 264.60 271.66 eigval : 279.74 283.95 292.83 293.05 298.06 310.60 eigval : 316.76 318.09 328.23 344.67 351.71 353.75 eigval : 360.64 370.59 370.98 371.59 372.50 374.01 eigval : 377.13 378.02 384.12 388.59 395.06 404.75 eigval : 407.92 414.68 425.37 429.60 433.92 439.16 eigval : 446.59 448.86 451.51 491.14 492.18 495.20 eigval : 508.01 521.80 525.93 532.12 547.24 572.35 eigval : 573.38 575.54 577.62 588.35 590.49 591.22 eigval : 591.56 592.31 611.16 611.45 611.48 643.83 eigval : 646.52 649.49 655.65 660.30 666.15 679.27 eigval : 702.31 706.57 735.25 740.42 743.91 752.67 eigval : 762.05 788.10 795.21 802.44 813.66 819.08 eigval : 828.14 831.54 836.25 838.23 845.83 857.78 eigval : 862.85 869.39 875.39 875.77 878.30 878.69 eigval : 878.79 881.38 882.81 887.67 889.05 895.67 eigval : 900.92 901.02 902.73 907.48 910.44 914.71 eigval : 918.06 921.32 924.41 927.43 928.20 929.44 eigval : 929.68 930.91 931.06 931.71 933.14 933.43 eigval : 936.07 936.25 938.56 960.74 968.41 983.86 eigval : 986.15 986.95 987.37 987.93 992.99 1018.21 eigval : 1020.92 1021.35 1029.55 1036.39 1039.92 1052.86 eigval : 1059.29 1066.29 1070.34 1075.08 1080.50 1084.26 eigval : 1084.50 1086.15 1087.19 1090.17 1096.37 1098.59 eigval : 1117.03 1120.90 1123.04 1126.86 1131.08 1138.18 eigval : 1139.36 1139.83 1149.97 1151.17 1153.14 1160.12 eigval : 1161.97 1175.05 1180.49 1181.77 1182.00 1187.75 eigval : 1194.84 1196.13 1198.65 1199.46 1200.20 1202.58 eigval : 1203.23 1204.33 1208.19 1211.75 1214.04 1214.47 eigval : 1219.38 1221.55 1222.76 1224.15 1226.49 1241.17 eigval : 1243.50 1246.61 1250.31 1251.42 1254.48 1264.93 eigval : 1265.92 1272.68 1275.19 1276.17 1276.70 1287.66 eigval : 1289.71 1293.51 1299.48 1303.87 1304.90 1306.11 eigval : 1308.29 1308.74 1312.33 1320.69 1324.21 1324.30 eigval : 1324.78 1326.38 1327.48 1327.64 1329.58 1331.39 eigval : 1332.85 1335.38 1335.65 1345.14 1350.81 1387.81 eigval : 1397.49 1399.28 1415.59 1418.81 1418.86 1438.42 eigval : 1439.12 1439.99 1451.30 1453.37 1456.94 1459.20 eigval : 1461.80 1462.17 1462.65 1468.96 1470.30 1478.96 eigval : 1479.22 1480.01 1483.18 1487.74 1491.50 1493.88 eigval : 1495.86 1496.46 1499.76 1501.19 1501.69 1505.55 eigval : 1510.02 1511.66 1575.25 1579.93 1582.03 1589.45 eigval : 1589.85 1591.23 1602.11 1602.92 1603.37 1604.95 eigval : 1608.92 1610.10 2018.49 2768.10 2779.85 2843.28 eigval : 2844.38 2850.00 2858.44 2859.45 2866.42 2872.45 eigval : 2897.93 2919.21 2925.67 2931.69 2936.38 2937.40 eigval : 2941.33 2954.57 2955.36 2955.60 2957.11 2957.15 eigval : 2960.81 2961.61 2962.66 2966.08 2967.97 2969.04 eigval : 2978.76 3002.53 3021.83 3022.08 3026.57 3027.61 eigval : 3030.58 3035.33 3035.52 3038.63 3058.01 3058.58 eigval : 3058.98 3059.34 3059.59 3059.63 3059.99 3062.29 eigval : 3064.35 3065.42 3066.91 3067.32 3069.25 3070.70 eigval : 3071.24 3073.48 3074.39 3075.82 3076.04 3077.24 eigval : 3079.58 3079.97 3083.59 3085.27 3087.48 3095.21 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6754591 -18.3802 ... ... ... ... 146 2.0000 -0.3938401 -10.7169 147 2.0000 -0.3926805 -10.6854 148 2.0000 -0.3909630 -10.6386 149 2.0000 -0.3900414 -10.6136 150 2.0000 -0.3853039 -10.4847 151 2.0000 -0.3846882 -10.4679 152 2.0000 -0.3824170 -10.4061 153 2.0000 -0.3799030 -10.3377 154 2.0000 -0.3493728 -9.5069 155 2.0000 -0.3366109 -9.1596 156 2.0000 -0.3242633 -8.8237 157 1.9835 -0.2914090 -7.9296 158 1.0165 -0.2836420 -7.7183 (HOMO) 159 -0.2224955 -6.0544 (LUMO) 160 -0.2217295 -6.0336 161 -0.2208502 -6.0096 162 -0.2202173 -5.9924 163 -0.2195059 -5.9731 164 -0.2191164 -5.9625 165 -0.2179078 -5.9296 166 -0.2177678 -5.9258 167 -0.2168239 -5.9001 168 -0.2160435 -5.8788 169 -0.2140213 -5.8238 ... ... ... 312 1.5829057 43.0731 ------------------------------------------------------------- HL-Gap 0.0611466 Eh 1.6639 eV Fermi-level -0.2702971 Eh -7.3552 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.282 27.267 7.755 2 6 C 3.853 0.033 19.984 6.358 3 6 C 3.884 0.003 20.481 6.434 4 7 N 3.555 -0.092 23.032 7.128 5 6 C 3.882 0.003 20.487 6.435 6 6 C 3.890 0.028 20.046 6.365 7 7 N 2.677 -0.265 26.873 7.699 8 42 Mo 5.267 0.309 376.457 39.906 9 7 N 2.676 -0.282 27.278 7.757 10 6 C 3.903 0.031 19.991 6.355 11 6 C 3.852 0.001 20.527 6.444 12 1 H 0.924 0.032 2.564 2.504 13 1 H 0.923 0.029 2.607 2.525 14 1 H 0.924 0.062 2.179 2.309 15 1 H 0.923 0.033 2.543 2.494 16 1 H 0.924 0.031 2.575 2.510 17 1 H 0.922 0.022 2.700 2.570 18 1 H 0.924 0.066 2.135 2.285 19 1 H 0.923 0.034 2.535 2.490 20 1 H 0.923 0.028 2.613 2.528 21 1 H 0.922 0.020 2.735 2.586 22 1 H 0.924 0.061 2.182 2.310 23 1 H 0.923 0.033 2.541 2.493 24 6 C 3.751 -0.108 22.623 6.783 25 6 C 3.859 0.065 19.456 6.273 26 6 C 3.807 -0.074 21.911 6.664 27 6 C 2.968 0.018 27.603 8.618 28 6 C 2.922 -0.034 28.847 8.808 29 6 C 2.923 -0.039 28.965 8.826 30 6 C 2.969 0.010 27.794 8.648 31 6 C 3.813 -0.067 21.769 6.641 32 6 C 2.969 0.016 27.656 8.626 33 6 C 2.924 -0.036 28.891 8.815 34 6 C 2.919 -0.030 28.753 8.793 35 6 C 2.919 -0.032 28.806 8.801 36 6 C 2.919 -0.031 28.764 8.795 37 6 C 2.924 -0.040 28.998 8.831 38 6 C 2.922 -0.043 29.072 8.842 39 6 C 2.922 -0.042 29.032 8.836 40 6 C 3.752 -0.106 22.596 6.779 41 6 C 3.844 0.053 19.656 6.307 42 6 C 3.808 -0.067 21.785 6.644 43 6 C 2.968 0.008 27.847 8.656 44 6 C 2.924 -0.041 29.021 8.834 45 6 C 2.923 -0.041 29.017 8.834 46 6 C 2.972 0.011 27.769 8.644 47 6 C 3.813 -0.068 21.783 6.643 48 6 C 2.972 0.017 27.623 8.621 49 6 C 2.924 -0.040 28.983 8.829 50 6 C 2.919 -0.033 28.813 8.802 51 6 C 2.920 -0.035 28.881 8.813 52 6 C 2.919 -0.032 28.798 8.800 53 6 C 2.925 -0.037 28.930 8.821 54 6 C 2.923 -0.040 29.004 8.832 55 6 C 2.924 -0.040 29.002 8.832 56 6 C 3.751 -0.105 22.561 6.774 57 6 C 3.850 0.063 19.488 6.279 58 6 C 3.805 -0.068 21.798 6.647 59 6 C 2.966 0.012 27.739 8.639 60 6 C 2.923 -0.044 29.089 8.845 61 6 C 2.923 -0.043 29.066 8.841 62 6 C 2.969 0.009 27.804 8.649 63 6 C 3.813 -0.067 21.767 6.641 64 6 C 2.968 0.018 27.610 8.619 65 6 C 2.926 -0.039 28.973 8.827 66 6 C 2.918 -0.032 28.793 8.799 67 6 C 2.920 -0.035 28.882 8.813 68 6 C 2.919 -0.031 28.779 8.797 69 6 C 2.924 -0.036 28.897 8.816 70 6 C 2.923 -0.040 28.990 8.830 71 6 C 2.924 -0.038 28.954 8.824 72 1 H 0.925 0.038 2.476 2.461 73 1 H 0.925 0.042 2.422 2.434 74 1 H 0.925 0.039 2.459 2.452 75 1 H 0.923 0.042 2.426 2.436 76 1 H 0.924 0.041 2.433 2.439 77 1 H 0.924 0.053 2.286 2.365 78 1 H 0.925 0.062 2.172 2.305 79 1 H 0.925 0.026 2.642 2.542 80 1 H 0.924 0.050 2.324 2.384 81 1 H 0.924 0.048 2.343 2.394 82 1 H 0.926 0.028 2.610 2.527 83 1 H 0.926 0.027 2.632 2.537 84 1 H 0.926 0.026 2.649 2.545 85 1 H 0.926 0.029 2.601 2.522 86 1 H 0.925 0.029 2.606 2.525 87 1 H 0.925 0.030 2.585 2.514 88 1 H 0.926 0.032 2.559 2.501 89 1 H 0.925 0.037 2.488 2.466 90 1 H 0.925 0.035 2.515 2.480 91 1 H 0.925 0.037 2.491 2.468 92 1 H 0.924 0.061 2.183 2.311 93 1 H 0.924 0.045 2.380 2.412 94 1 H 0.924 0.035 2.522 2.483 95 1 H 0.925 0.028 2.621 2.532 96 1 H 0.926 0.028 2.608 2.525 97 1 H 0.924 0.047 2.361 2.403 98 1 H 0.924 0.047 2.363 2.404 99 1 H 0.925 0.029 2.594 2.518 100 1 H 0.926 0.029 2.601 2.522 101 1 H 0.926 0.028 2.616 2.529 102 1 H 0.926 0.028 2.613 2.528 103 1 H 0.926 0.029 2.600 2.522 104 1 H 0.925 0.028 2.615 2.529 105 1 H 0.925 0.029 2.597 2.520 106 1 H 0.925 0.041 2.438 2.442 107 1 H 0.925 0.041 2.439 2.442 108 1 H 0.925 0.037 2.490 2.468 109 1 H 0.923 0.054 2.276 2.359 110 1 H 0.924 0.038 2.480 2.463 111 1 H 0.924 0.038 2.474 2.460 112 1 H 0.926 0.031 2.577 2.510 113 1 H 0.925 0.027 2.623 2.533 114 1 H 0.924 0.049 2.328 2.386 115 1 H 0.924 0.049 2.334 2.389 116 1 H 0.925 0.028 2.613 2.528 117 1 H 0.926 0.028 2.609 2.526 118 1 H 0.926 0.027 2.635 2.538 119 1 H 0.926 0.027 2.634 2.538 120 1 H 0.926 0.027 2.625 2.534 121 1 H 0.926 0.027 2.628 2.535 122 1 H 0.926 0.027 2.630 2.536 123 7 N 1.837 -0.048 22.898 7.091 124 7 N 1.039 -0.292 26.776 7.413 Mol. C6AA /au·bohr⁶ : 179533.411227 Mol. C8AA /au·bohr⁸ : 4713771.243244 Mol. α(0) /au : 673.891981 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 3.244 -- 2 C 1.008 25 C 1.005 8 Mo 1.002 2 6 C 3.993 -- 1 N 1.008 3 C 0.984 20 H 0.955 21 H 0.949 3 6 C 3.978 -- 2 C 0.984 4 N 0.979 23 H 0.966 22 H 0.951 4 7 N 3.436 -- 3 C 0.979 11 C 0.978 5 C 0.975 8 Mo 0.362 5 6 C 3.977 -- 6 C 0.986 4 N 0.975 19 H 0.967 18 H 0.951 6 6 C 3.994 -- 7 N 1.002 5 C 0.986 16 H 0.959 17 H 0.948 7 7 N 3.298 -- 8 Mo 1.064 41 C 1.008 6 C 1.002 8 42 Mo 6.190 -- 123 N 1.255 7 N 1.064 1 N 1.002 9 N 0.977 124 N 0.524 4 N 0.362 9 7 N 3.214 -- 57 C 1.011 10 C 1.008 8 Mo 0.977 10 6 C 3.992 -- 9 N 1.008 11 C 0.977 12 H 0.959 13 H 0.943 11 6 C 3.971 -- 4 N 0.978 10 C 0.977 15 H 0.966 14 H 0.955 12 1 H 0.998 -- 10 C 0.959 13 1 H 0.997 -- 10 C 0.943 14 1 H 0.996 -- 11 C 0.955 15 1 H 0.998 -- 11 C 0.966 16 1 H 0.998 -- 6 C 0.959 17 1 H 0.999 -- 6 C 0.948 18 1 H 0.995 -- 5 C 0.951 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.997 -- 2 C 0.955 21 1 H 0.998 -- 2 C 0.949 22 1 H 0.996 -- 3 C 0.951 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.994 -- 25 C 0.997 74 H 0.986 72 H 0.982 73 H 0.982 25 6 C 3.979 -- 1 N 1.005 24 C 0.997 75 H 0.935 26 C 0.934 26 6 C 3.992 -- 27 C 1.023 76 H 0.972 77 H 0.951 25 C 0.934 27 6 C 3.988 -- 39 C 1.406 28 C 1.386 26 C 1.023 30 C 0.104 28 6 C 3.987 -- 29 C 1.452 27 C 1.386 78 H 0.904 38 C 0.105 29 6 C 3.991 -- 28 C 1.452 30 C 1.401 79 H 0.964 39 C 0.108 30 6 C 3.984 -- 38 C 1.412 29 C 1.401 31 C 1.003 27 C 0.104 31 6 C 3.996 -- 32 C 1.004 30 C 1.003 81 H 0.958 80 H 0.958 32 6 C 3.988 -- 37 C 1.415 33 C 1.408 31 C 1.004 35 C 0.110 33 6 C 3.992 -- 34 C 1.450 32 C 1.408 82 H 0.970 36 C 0.112 34 6 C 3.993 -- 33 C 1.450 35 C 1.435 83 H 0.971 37 C 0.110 35 6 C 3.992 -- 36 C 1.439 34 C 1.435 84 H 0.971 32 C 0.110 36 6 C 3.992 -- 37 C 1.441 35 C 1.439 85 H 0.970 33 C 0.112 37 6 C 3.991 -- 36 C 1.441 32 C 1.415 86 H 0.969 34 C 0.110 38 6 C 3.990 -- 39 C 1.446 30 C 1.412 87 H 0.969 28 C 0.105 39 6 C 3.990 -- 38 C 1.446 27 C 1.406 88 H 0.968 29 C 0.108 40 6 C 3.996 -- 41 C 0.993 90 H 0.985 91 H 0.984 89 H 0.983 41 6 C 3.985 -- 7 N 1.008 40 C 0.993 42 C 0.948 92 H 0.931 42 6 C 3.993 -- 43 C 1.018 94 H 0.970 93 H 0.952 41 C 0.948 43 6 C 3.987 -- 55 C 1.405 44 C 1.404 42 C 1.018 46 C 0.105 44 6 C 3.989 -- 45 C 1.453 43 C 1.404 95 H 0.969 54 C 0.106 45 6 C 3.992 -- 44 C 1.453 46 C 1.406 96 H 0.970 55 C 0.110 46 6 C 3.985 -- 54 C 1.411 45 C 1.406 47 C 0.998 43 C 0.105 47 6 C 3.997 -- 48 C 1.000 46 C 0.998 98 H 0.963 97 H 0.963 48 6 C 3.988 -- 49 C 1.418 53 C 1.406 47 C 1.000 51 C 0.110 49 6 C 3.991 -- 50 C 1.439 48 C 1.418 99 H 0.969 52 C 0.109 50 6 C 3.992 -- 51 C 1.444 49 C 1.439 100 H 0.971 53 C 0.112 51 6 C 3.992 -- 50 C 1.444 52 C 1.432 101 H 0.972 48 C 0.110 52 6 C 3.993 -- 53 C 1.453 51 C 1.432 102 H 0.971 49 C 0.109 53 6 C 3.992 -- 52 C 1.453 48 C 1.406 103 H 0.970 50 C 0.112 54 6 C 3.990 -- 55 C 1.450 46 C 1.411 104 H 0.969 44 C 0.106 55 6 C 3.989 -- 54 C 1.450 43 C 1.405 105 H 0.968 45 C 0.110 56 6 C 3.994 -- 57 C 0.988 108 H 0.986 107 H 0.978 106 H 0.974 57 6 C 3.980 -- 9 N 1.011 56 C 0.988 58 C 0.941 109 H 0.924 58 6 C 3.985 -- 59 C 1.021 111 H 0.969 110 H 0.967 57 C 0.941 59 6 C 3.987 -- 60 C 1.407 71 C 1.396 58 C 1.021 62 C 0.105 60 6 C 3.989 -- 61 C 1.445 59 C 1.407 112 H 0.968 70 C 0.108 61 6 C 3.991 -- 60 C 1.445 62 C 1.414 113 H 0.969 71 C 0.106 62 6 C 3.986 -- 61 C 1.414 70 C 1.400 63 C 1.011 59 C 0.105 63 6 C 3.997 -- 62 C 1.011 64 C 0.996 114 H 0.959 115 H 0.957 64 6 C 3.987 -- 69 C 1.417 65 C 1.407 63 C 0.996 67 C 0.110 65 6 C 3.991 -- 66 C 1.450 64 C 1.407 116 H 0.969 68 C 0.112 66 6 C 3.992 -- 65 C 1.450 67 C 1.433 117 H 0.971 69 C 0.110 67 6 C 3.992 -- 68 C 1.442 66 C 1.433 118 H 0.972 64 C 0.110 68 6 C 3.993 -- 67 C 1.442 69 C 1.441 119 H 0.971 65 C 0.112 69 6 C 3.993 -- 68 C 1.441 64 C 1.417 120 H 0.968 66 C 0.110 70 6 C 3.991 -- 71 C 1.460 62 C 1.400 121 H 0.967 60 C 0.108 71 6 C 3.990 -- 70 C 1.460 59 C 1.396 122 H 0.965 61 C 0.106 72 1 H 0.998 -- 24 C 0.982 73 1 H 0.998 -- 24 C 0.982 74 1 H 0.998 -- 24 C 0.986 75 1 H 0.996 -- 25 C 0.935 76 1 H 0.997 -- 26 C 0.972 77 1 H 0.996 -- 26 C 0.951 78 1 H 0.995 -- 28 C 0.904 79 1 H 0.999 -- 29 C 0.964 80 1 H 0.997 -- 31 C 0.958 81 1 H 0.997 -- 31 C 0.958 82 1 H 0.999 -- 33 C 0.970 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.971 85 1 H 0.999 -- 36 C 0.970 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.999 -- 38 C 0.969 88 1 H 0.999 -- 39 C 0.968 89 1 H 0.998 -- 40 C 0.983 90 1 H 0.999 -- 40 C 0.985 91 1 H 0.998 -- 40 C 0.984 92 1 H 0.995 -- 41 C 0.931 93 1 H 0.997 -- 42 C 0.952 94 1 H 0.998 -- 42 C 0.970 95 1 H 0.999 -- 44 C 0.969 96 1 H 0.999 -- 45 C 0.970 97 1 H 0.997 -- 47 C 0.963 98 1 H 0.997 -- 47 C 0.963 99 1 H 0.999 -- 49 C 0.969 100 1 H 0.999 -- 50 C 0.971 101 1 H 0.999 -- 51 C 0.972 102 1 H 0.999 -- 52 C 0.971 103 1 H 0.999 -- 53 C 0.970 104 1 H 0.999 -- 54 C 0.969 105 1 H 0.999 -- 55 C 0.968 106 1 H 0.998 -- 56 C 0.974 107 1 H 0.998 -- 56 C 0.978 108 1 H 0.998 -- 56 C 0.986 109 1 H 0.996 -- 57 C 0.924 110 1 H 0.998 -- 58 C 0.967 111 1 H 0.998 -- 58 C 0.969 112 1 H 0.999 -- 60 C 0.968 113 1 H 0.999 -- 61 C 0.969 114 1 H 0.997 -- 63 C 0.959 115 1 H 0.997 -- 63 C 0.957 116 1 H 0.999 -- 65 C 0.969 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.968 121 1 H 0.999 -- 70 C 0.967 122 1 H 0.999 -- 71 C 0.965 123 7 N 3.496 -- 124 N 2.151 8 Mo 1.255 124 7 N 2.709 -- 123 N 2.151 8 Mo 0.524 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.308 -2.301 -1.706 full: 0.505 -3.227 -2.118 9.895 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -18.152 17.017 55.986 16.763 -9.866 -37.834 q+dip: -22.832 24.746 73.797 23.903 -16.525 -50.964 full: -24.955 26.125 73.506 24.518 -16.515 -48.551 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 892.0800136 center of mass at/Å : -2.8023160 -4.1664610 4.4693428 moments of inertia/u·Å² : 0.6374536E+04 0.3040409E+05 0.3369552E+05 rotational constants/cm⁻¹ : 0.2644527E-02 0.5544528E-03 0.5002930E-03 * 119 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4467765 2 6 C 3 6 C 1.5321007 3 6 C 4 7 N 1.4592428 4 7 N 5 6 C 1.4616676 5 6 C 6 6 C 1.5293296 6 6 C 7 7 N 1.4485647 1 7 N 8 42 Mo 1.9462510 7 7 N 8 42 Mo 1.9424564 8 42 Mo 9 7 N 1.9517081 (max) 9 7 N 10 6 C 1.4471509 4 7 N 11 6 C 1.4624000 10 6 C 11 6 C 1.5357665 10 6 C 12 1 H 1.0946587 10 6 C 13 1 H 1.1009172 11 6 C 14 1 H 1.0933410 11 6 C 15 1 H 1.1004776 6 6 C 16 1 H 1.0974101 6 6 C 17 1 H 1.1052318 5 6 C 18 1 H 1.0937643 5 6 C 19 1 H 1.1011232 2 6 C 20 1 H 1.0997815 2 6 C 21 1 H 1.1063966 3 6 C 22 1 H 1.0932992 3 6 C 23 1 H 1.1020517 1 7 N 25 6 C 1.4480087 24 6 C 25 6 C 1.5340480 27 6 C 28 6 C 1.3935134 28 6 C 29 6 C 1.3834935 29 6 C 30 6 C 1.3908676 32 6 C 33 6 C 1.3904964 33 6 C 34 6 C 1.3834356 34 6 C 35 6 C 1.3853848 35 6 C 36 6 C 1.3842046 32 6 C 37 6 C 1.3889402 36 6 C 37 6 C 1.3846957 30 6 C 38 6 C 1.3884950 27 6 C 39 6 C 1.3901970 38 6 C 39 6 C 1.3835612 7 7 N 41 6 C 1.4410568 40 6 C 41 6 C 1.5340881 43 6 C 44 6 C 1.3902148 44 6 C 45 6 C 1.3819128 45 6 C 46 6 C 1.3894919 48 6 C 49 6 C 1.3880552 49 6 C 50 6 C 1.3850369 50 6 C 51 6 C 1.3838844 51 6 C 52 6 C 1.3856984 48 6 C 53 6 C 1.3906892 52 6 C 53 6 C 1.3826902 46 6 C 54 6 C 1.3885322 43 6 C 55 6 C 1.3901593 54 6 C 55 6 C 1.3831261 9 7 N 57 6 C 1.4418833 56 6 C 57 6 C 1.5367935 59 6 C 60 6 C 1.3905039 60 6 C 61 6 C 1.3841078 61 6 C 62 6 C 1.3882676 64 6 C 65 6 C 1.3907438 65 6 C 66 6 C 1.3830126 66 6 C 67 6 C 1.3853193 67 6 C 68 6 C 1.3842734 64 6 C 69 6 C 1.3882447 68 6 C 69 6 C 1.3847798 62 6 C 70 6 C 1.3909160 59 6 C 71 6 C 1.3918606 70 6 C 71 6 C 1.3811351 24 6 C 72 1 H 1.0882901 24 6 C 73 1 H 1.0870018 24 6 C 74 1 H 1.0876601 25 6 C 75 1 H 1.1011862 26 6 C 76 1 H 1.0912359 26 6 C 77 1 H 1.0931642 28 6 C 78 1 H 1.0914188 29 6 C 79 1 H 1.0818854 31 6 C 80 1 H 1.0942471 31 6 C 81 1 H 1.0946596 33 6 C 82 1 H 1.0810929 34 6 C 83 1 H 1.0806210 35 6 C 84 1 H 1.0797227 (min) 36 6 C 85 1 H 1.0801266 37 6 C 86 1 H 1.0816964 38 6 C 87 1 H 1.0814103 39 6 C 88 1 H 1.0811660 40 6 C 89 1 H 1.0883865 40 6 C 90 1 H 1.0873967 40 6 C 91 1 H 1.0876814 41 6 C 92 1 H 1.0958868 42 6 C 93 1 H 1.0960746 42 6 C 94 1 H 1.0920748 44 6 C 95 1 H 1.0813581 45 6 C 96 1 H 1.0810975 47 6 C 97 1 H 1.0929703 47 6 C 98 1 H 1.0931383 49 6 C 99 1 H 1.0815309 50 6 C 100 1 H 1.0809195 51 6 C 101 1 H 1.0805220 52 6 C 102 1 H 1.0808330 53 6 C 103 1 H 1.0810631 54 6 C 104 1 H 1.0815363 55 6 C 105 1 H 1.0812425 56 6 C 106 1 H 1.0899262 56 6 C 107 1 H 1.0871901 56 6 C 108 1 H 1.0874995 57 6 C 109 1 H 1.1011637 58 6 C 110 1 H 1.0938463 58 6 C 111 1 H 1.0925493 60 6 C 112 1 H 1.0807742 61 6 C 113 1 H 1.0816909 63 6 C 114 1 H 1.0938943 63 6 C 115 1 H 1.0949649 65 6 C 116 1 H 1.0817411 66 6 C 117 1 H 1.0809182 67 6 C 118 1 H 1.0805556 68 6 C 119 1 H 1.0809160 69 6 C 120 1 H 1.0804145 70 6 C 121 1 H 1.0809262 71 6 C 122 1 H 1.0811466 8 42 Mo 123 7 N 1.8173739 123 7 N 124 7 N 1.1474768 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0888709 1.1063966 1.0797227 6 C 6 C 42 1.4079064 1.5367935 1.3811351 6 C 7 N 9 1.4507501 1.4624000 1.4410568 7 N 7 N 1 1.1474768 1.1474768 1.1474768 7 N 42 Mo 4 1.9144474 1.9517081 1.8173739 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -10.34 4.88 7.41 12.55 13.44 18.38 eigval : 18.89 21.56 22.51 27.59 30.00 36.09 eigval : 38.21 44.90 48.58 49.09 53.80 55.27 eigval : 58.42 63.95 65.48 78.87 80.66 91.76 eigval : 95.12 103.70 105.03 112.47 122.91 144.17 eigval : 149.94 154.51 161.99 170.53 176.30 184.22 eigval : 193.44 199.44 209.64 212.90 222.61 228.12 eigval : 236.93 246.47 251.49 259.68 264.60 271.66 eigval : 279.74 283.95 292.83 293.05 298.06 310.60 eigval : 316.76 318.09 328.23 344.67 351.71 353.75 eigval : 360.64 370.59 370.98 371.59 372.50 374.01 eigval : 377.13 378.02 384.12 388.59 395.06 404.75 eigval : 407.92 414.68 425.37 429.60 433.92 439.16 eigval : 446.59 448.86 451.51 491.14 492.18 495.20 eigval : 508.01 521.80 525.93 532.12 547.24 572.35 eigval : 573.38 575.54 577.62 588.35 590.49 591.22 eigval : 591.56 592.31 611.16 611.45 611.48 643.83 eigval : 646.52 649.49 655.65 660.30 666.15 679.27 eigval : 702.31 706.57 735.25 740.42 743.91 752.67 eigval : 762.05 788.10 795.21 802.44 813.66 819.08 eigval : 828.14 831.54 836.25 838.23 845.83 857.78 eigval : 862.85 869.39 875.39 875.77 878.30 878.69 eigval : 878.79 881.38 882.81 887.67 889.05 895.67 eigval : 900.92 901.02 902.73 907.48 910.44 914.71 eigval : 918.06 921.32 924.41 927.43 928.20 929.44 eigval : 929.68 930.91 931.06 931.71 933.14 933.43 eigval : 936.07 936.25 938.56 960.74 968.41 983.86 eigval : 986.15 986.95 987.37 987.93 992.99 1018.21 eigval : 1020.92 1021.35 1029.55 1036.39 1039.92 1052.86 eigval : 1059.29 1066.29 1070.34 1075.08 1080.50 1084.26 eigval : 1084.50 1086.15 1087.19 1090.17 1096.37 1098.59 eigval : 1117.03 1120.90 1123.04 1126.86 1131.08 1138.18 eigval : 1139.36 1139.83 1149.97 1151.17 1153.14 1160.12 eigval : 1161.97 1175.05 1180.49 1181.77 1182.00 1187.75 eigval : 1194.84 1196.13 1198.65 1199.46 1200.20 1202.58 eigval : 1203.23 1204.33 1208.19 1211.75 1214.04 1214.47 eigval : 1219.38 1221.55 1222.76 1224.15 1226.49 1241.17 eigval : 1243.50 1246.61 1250.31 1251.42 1254.48 1264.93 eigval : 1265.92 1272.68 1275.19 1276.17 1276.70 1287.66 eigval : 1289.71 1293.51 1299.48 1303.87 1304.90 1306.11 eigval : 1308.29 1308.74 1312.33 1320.69 1324.21 1324.30 eigval : 1324.78 1326.38 1327.48 1327.64 1329.58 1331.39 eigval : 1332.85 1335.38 1335.65 1345.14 1350.81 1387.81 eigval : 1397.49 1399.28 1415.59 1418.81 1418.86 1438.42 eigval : 1439.12 1439.99 1451.30 1453.37 1456.94 1459.20 eigval : 1461.80 1462.17 1462.65 1468.96 1470.30 1478.96 eigval : 1479.22 1480.01 1483.18 1487.74 1491.50 1493.88 eigval : 1495.86 1496.46 1499.76 1501.19 1501.69 1505.55 eigval : 1510.02 1511.66 1575.25 1579.93 1582.03 1589.45 eigval : 1589.85 1591.23 1602.11 1602.92 1603.37 1604.95 eigval : 1608.92 1610.10 2018.49 2768.10 2779.85 2843.28 eigval : 2844.38 2850.00 2858.44 2859.45 2866.42 2872.45 eigval : 2897.93 2919.21 2925.67 2931.69 2936.38 2937.40 eigval : 2941.33 2954.57 2955.36 2955.60 2957.11 2957.15 eigval : 2960.81 2961.61 2962.66 2966.08 2967.97 2969.04 eigval : 2978.76 3002.53 3021.83 3022.08 3026.57 3027.61 eigval : 3030.58 3035.33 3035.52 3038.63 3058.01 3058.58 eigval : 3058.98 3059.34 3059.59 3059.63 3059.99 3062.29 eigval : 3064.35 3065.42 3066.91 3067.32 3069.25 3070.70 eigval : 3071.24 3073.48 3074.39 3075.82 3076.04 3077.24 eigval : 3079.58 3079.97 3083.59 3085.27 3087.48 3095.21 reduced masses (amu) 1: 16.13 2: 15.55 3: 16.88 4: 15.09 5: 13.84 6: 18.08 7: 10.92 8: 14.90 9: 15.71 10: 12.80 11: 12.26 12: 10.98 13: 10.21 14: 12.42 15: 12.95 16: 10.89 17: 15.17 18: 12.83 19: 11.18 20: 9.94 21: 11.99 22: 13.12 23: 13.74 24: 10.71 25: 12.28 26: 10.88 27: 10.68 28: 10.69 29: 12.82 30: 13.50 31: 13.67 32: 14.11 33: 11.54 34: 12.40 35: 13.94 36: 12.59 37: 17.37 38: 13.38 39: 15.48 40: 13.94 41: 11.50 42: 16.08 43: 20.04 44: 11.56 45: 15.15 46: 10.93 47: 10.22 48: 11.90 49: 13.15 50: 10.43 51: 13.09 52: 11.48 53: 7.21 54: 12.02 55: 11.58 56: 15.01 57: 11.72 58: 14.20 59: 11.35 60: 10.80 61: 8.88 62: 9.91 63: 13.08 64: 11.97 65: 8.88 66: 13.13 67: 10.51 68: 8.89 69: 9.87 70: 8.88 71: 8.94 72: 8.47 73: 8.54 74: 8.86 75: 9.06 76: 9.04 77: 10.06 78: 14.19 79: 14.65 80: 10.36 81: 9.79 82: 13.85 83: 10.23 84: 9.86 85: 10.10 86: 11.36 87: 11.07 88: 9.51 89: 10.57 90: 10.32 91: 22.39 92: 10.36 93: 11.50 94: 12.23 95: 10.73 96: 10.27 97: 10.28 98: 10.38 99: 10.26 100: 10.57 101: 11.22 102: 23.35 103: 23.91 104: 11.26 105: 11.17 106: 11.19 107: 11.14 108: 10.14 109: 10.32 110: 10.08 111: 10.33 112: 10.22 113: 9.79 114: 10.70 115: 9.75 116: 10.29 117: 3.85 118: 5.47 119: 4.57 120: 7.98 121: 6.44 122: 6.57 123: 6.48 124: 9.23 125: 9.53 126: 7.48 127: 9.54 128: 7.32 129: 9.20 130: 8.05 131: 8.45 132: 7.79 133: 8.00 134: 3.55 135: 3.63 136: 8.48 137: 3.34 138: 3.36 139: 3.33 140: 3.64 141: 9.39 142: 8.63 143: 8.73 144: 4.08 145: 3.93 146: 3.77 147: 5.11 148: 5.89 149: 6.15 150: 3.14 151: 2.98 152: 7.52 153: 4.06 154: 4.09 155: 4.26 156: 4.15 157: 4.00 158: 4.05 159: 4.01 160: 4.31 161: 5.55 162: 4.22 163: 3.98 164: 4.97 165: 3.83 166: 7.74 167: 7.73 168: 8.63 169: 8.36 170: 9.89 171: 10.80 172: 10.34 173: 7.71 174: 8.41 175: 8.71 176: 8.68 177: 7.71 178: 7.59 179: 7.26 180: 7.31 181: 6.60 182: 7.90 183: 5.87 184: 7.29 185: 7.49 186: 6.71 187: 6.77 188: 6.85 189: 7.56 190: 7.56 191: 8.09 192: 7.18 193: 4.14 194: 4.25 195: 4.26 196: 7.23 197: 6.87 198: 2.87 199: 3.89 200: 3.49 201: 6.52 202: 2.30 203: 2.58 204: 3.60 205: 6.43 206: 8.43 207: 1.36 208: 1.29 209: 1.30 210: 4.88 211: 3.73 212: 3.99 213: 2.12 214: 1.88 215: 2.25 216: 3.25 217: 2.12 218: 2.88 219: 4.80 220: 5.40 221: 6.05 222: 5.55 223: 6.44 224: 5.89 225: 5.16 226: 7.48 227: 7.72 228: 4.33 229: 5.13 230: 6.14 231: 7.29 232: 7.27 233: 6.60 234: 3.96 235: 3.97 236: 5.07 237: 6.46 238: 7.72 239: 6.56 240: 3.55 241: 3.29 242: 3.29 243: 4.97 244: 5.92 245: 6.16 246: 4.56 247: 3.98 248: 4.09 249: 4.36 250: 4.03 251: 10.85 252: 10.02 253: 5.49 254: 9.91 255: 7.55 256: 9.39 257: 10.79 258: 7.44 259: 4.36 260: 4.61 261: 4.32 262: 4.10 263: 3.93 264: 3.12 265: 3.08 266: 3.11 267: 9.29 268: 9.34 269: 9.27 270: 8.68 271: 8.64 272: 8.63 273: 1.95 274: 2.29 275: 2.25 276: 1.92 277: 2.17 278: 2.19 279: 1.95 280: 2.12 281: 2.16 282: 9.01 283: 9.01 284: 8.79 285: 1.82 286: 1.70 287: 2.32 288: 1.67 289: 8.79 290: 1.91 291: 9.22 292: 9.54 293: 1.65 294: 1.78 295: 1.65 296: 1.76 297: 11.54 298: 11.51 299: 11.54 300: 11.48 301: 11.48 302: 11.47 303: 11.49 304: 11.48 305: 11.47 306: 11.50 307: 11.51 308: 11.52 309: 14.02 310: 1.79 311: 1.77 312: 1.75 313: 1.76 314: 1.72 315: 1.74 316: 1.72 317: 1.72 318: 1.59 319: 1.62 320: 1.77 321: 1.73 322: 1.83 323: 1.94 324: 1.96 325: 1.63 326: 1.50 327: 1.72 328: 1.72 329: 1.73 330: 1.98 331: 1.72 332: 1.80 333: 1.73 334: 1.54 335: 1.51 336: 1.67 337: 1.66 338: 1.76 339: 1.88 340: 1.83 341: 1.90 342: 1.89 343: 1.79 344: 1.47 345: 1.42 346: 1.46 347: 1.78 348: 1.79 349: 1.78 350: 1.80 351: 1.78 352: 1.77 353: 1.78 354: 1.82 355: 1.75 356: 1.76 357: 1.77 358: 1.78 359: 1.83 360: 1.84 361: 1.87 362: 1.87 363: 1.87 364: 1.88 365: 1.86 366: 1.84 367: 1.86 368: 1.84 369: 1.86 370: 1.92 371: 1.91 372: 1.91 IR intensities (km·mol⁻¹) 1: 0.19 2: 0.16 3: 0.04 4: 0.07 5: 0.18 6: 0.04 7: 0.11 8: 0.05 9: 0.14 10: 0.14 11: 0.18 12: 0.47 13: 0.05 14: 0.10 15: 0.43 16: 0.16 17: 0.04 18: 0.37 19: 0.70 20: 0.17 21: 0.69 22: 0.23 23: 0.18 24: 0.08 25: 0.70 26: 0.72 27: 0.81 28: 0.58 29: 3.13 30: 3.31 31: 1.17 32: 4.89 33: 2.33 34: 2.69 35: 4.63 36: 2.58 37: 3.56 38: 0.66 39: 0.25 40: 2.33 41: 0.31 42: 0.97 43: 0.12 44: 0.02 45: 0.89 46: 2.09 47: 0.35 48: 1.25 49: 4.06 50: 3.65 51: 3.52 52: 1.77 53: 1.49 54: 0.90 55: 2.48 56: 9.11 57: 4.29 58: 13.95 59: 7.00 60: 6.88 61: 0.06 62: 0.45 63: 9.10 64: 3.67 65: 6.18 66: 20.23 67: 17.11 68: 0.18 69: 8.76 70: 0.00 71: 0.52 72: 1.37 73: 0.55 74: 5.76 75: 0.15 76: 0.93 77: 4.96 78: 4.33 79: 2.79 80: 4.41 81: 1.58 82: 11.08 83: 14.79 84: 12.28 85: 4.74 86: 17.43 87: 14.68 88: 9.05 89: 0.81 90: 0.10 91: 2.67 92: 13.36 93: 5.46 94: 13.68 95: 6.14 96: 2.35 97: 3.84 98: 2.60 99: 5.59 100: 6.82 101: 0.97 102: 2.52 103: 2.17 104: 0.95 105: 0.67 106: 0.12 107: 0.26 108: 11.44 109: 3.79 110: 4.89 111: 0.52 112: 1.29 113: 2.10 114: 0.88 115: 6.52 116: 3.06 117: 14.15 118: 10.35 119: 23.67 120: 16.67 121: 19.38 122: 8.79 123: 14.27 124: 2.95 125: 5.06 126: 7.31 127: 1.21 128: 12.33 129: 6.47 130: 15.66 131: 14.13 132: 26.83 133: 6.32 134: 1.57 135: 1.55 136: 7.19 137: 0.20 138: 0.18 139: 0.02 140: 0.02 141: 3.92 142: 4.13 143: 1.87 144: 1.96 145: 6.69 146: 0.96 147: 11.80 148: 10.64 149: 6.23 150: 3.43 151: 1.41 152: 6.35 153: 3.09 154: 0.57 155: 1.99 156: 1.28 157: 0.74 158: 0.72 159: 2.48 160: 3.05 161: 4.86 162: 4.97 163: 0.32 164: 4.68 165: 1.26 166: 8.77 167: 21.75 168: 43.20 169: 25.98 170: 2.31 171: 2.21 172: 2.48 173: 39.17 174: 8.34 175: 5.73 176: 1.75 177: 10.36 178: 0.72 179: 20.71 180: 19.13 181: 10.21 182: 20.64 183: 3.79 184: 72.51 185: 17.85 186: 0.11 187: 0.60 188: 0.42 189: 3.71 190: 76.55 191: 20.72 192: 10.40 193: 0.73 194: 0.47 195: 2.64 196: 24.74 197: 25.57 198: 1.29 199: 4.35 200: 5.77 201: 52.16 202: 6.13 203: 14.56 204: 7.25 205: 4.35 206: 82.98 207: 0.78 208: 0.03 209: 0.05 210: 51.57 211: 27.43 212: 10.07 213: 0.50 214: 1.28 215: 2.70 216: 33.63 217: 5.55 218: 38.13 219: 5.39 220: 66.57 221: 1.65 222: 18.87 223: 39.79 224: 19.09 225: 3.49 226: 19.14 227: 16.49 228: 19.62 229: 30.61 230: 16.32 231: 18.55 232: 7.60 233: 4.04 234: 8.01 235: 2.86 236: 35.14 237: 5.93 238: 3.59 239: 4.89 240: 3.10 241: 0.88 242: 0.82 243: 7.86 244: 11.15 245: 2.16 246: 18.72 247: 26.53 248: 39.31 249: 10.41 250: 19.89 251: 1.20 252: 3.77 253: 2.53 254: 4.43 255: 8.05 256: 1.42 257: 8.92 258: 12.24 259: 3.14 260: 8.57 261: 21.40 262: 4.29 263: 5.97 264: 2.45 265: 3.94 266: 4.30 267: 1.29 268: 4.03 269: 1.26 270: 5.63 271: 0.76 272: 1.93 273: 1.88 274: 5.93 275: 3.68 276: 1.93 277: 1.87 278: 0.12 279: 0.82 280: 2.87 281: 6.86 282: 3.63 283: 7.54 284: 5.38 285: 3.99 286: 5.08 287: 2.65 288: 0.16 289: 35.05 290: 5.17 291: 41.31 292: 21.01 293: 1.23 294: 3.81 295: 0.01 296: 3.70 297: 1.66 298: 0.83 299: 0.39 300: 0.19 301: 0.26 302: 0.13 303: 10.96 304: 14.38 305: 16.98 306: 5.07 307: 7.28 308: 5.27 309:****** 310:114.94 311:104.43 312: 55.19 313: 60.63 314: 53.92 315: 36.72 316: 69.14 317:184.95 318:158.26 319:111.92 320: 33.43 321: 53.00 322: 95.15 323: 39.14 324: 33.13 325: 66.06 326: 77.82 327: 76.09 328: 37.86 329: 26.70 330: 34.79 331: 38.10 332: 36.25 333: 45.01 334: 61.40 335: 75.15 336: 57.69 337: 57.15 338: 55.94 339: 46.61 340: 44.46 341: 48.33 342: 52.81 343: 55.07 344: 46.83 345: 49.20 346: 38.60 347: 25.93 348: 44.71 349: 0.35 350: 55.41 351: 37.99 352: 21.19 353: 66.96 354: 66.81 355: 3.64 356: 0.73 357: 57.34 358: 48.39 359: 66.83 360:111.77 361:195.31 362: 92.95 363:138.98 364: 4.63 365:106.38 366: 44.65 367:130.23 368: 92.66 369: 13.69 370: 58.53 371: 48.86 372: 69.39 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 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 10.340773734833121 ................................................... : SETUP : :.................................................: : # frequencies 366 : : # 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 10.34 -2.36864 ( 0.18%) -1.52339 ( 99.82%) -1.52493 2 4.88 -2.81313 ( 0.01%) -1.74563 ( 99.99%) -1.74573 3 7.41 -2.56595 ( 0.05%) -1.62205 ( 99.95%) -1.62250 4 12.55 -2.25394 ( 0.40%) -1.46603 ( 99.60%) -1.46914 5 13.44 -2.21348 ( 0.52%) -1.44579 ( 99.48%) -1.44978 6 18.38 -2.02811 ( 1.79%) -1.35306 ( 98.21%) -1.36516 7 18.89 -2.01165 ( 2.00%) -1.34483 ( 98.00%) -1.35816 8 21.56 -1.93361 ( 3.34%) -1.30578 ( 96.66%) -1.32675 9 22.51 -1.90800 ( 3.95%) -1.29296 ( 96.05%) -1.31723 10 27.59 -1.78766 ( 8.48%) -1.23272 ( 91.52%) -1.27978 11 30.00 -1.73798 ( 11.48%) -1.20784 ( 88.52%) -1.26869 12 36.09 -1.62871 ( 21.36%) -1.15309 ( 78.64%) -1.25466 13 38.21 -1.59508 ( 25.43%) -1.13623 ( 74.57%) -1.25290 14 44.90 -1.49980 ( 39.40%) -1.08844 ( 60.60%) -1.25051 15 48.58 -1.45326 ( 47.13%) -1.06506 ( 52.87%) -1.24801 16 49.09 -1.44709 ( 48.17%) -1.06197 ( 51.83%) -1.24749 17 53.80 -1.39310 ( 57.28%) -1.03483 ( 42.72%) -1.24004 18 55.27 -1.37727 ( 59.89%) -1.02687 ( 40.11%) -1.23671 19 58.42 -1.34463 ( 65.08%) -1.01045 ( 34.92%) -1.22793 20 63.95 -1.29140 ( 72.80%) -0.98364 ( 27.20%) -1.20768 21 65.48 -1.27748 ( 74.63%) -0.97663 ( 25.37%) -1.20116 22 78.87 -1.16840 ( 86.09%) -0.92153 ( 13.91%) -1.13407 23 80.66 -1.15526 ( 87.13%) -0.91488 ( 12.87%) -1.12433 24 91.76 -1.07995 ( 91.90%) -0.87668 ( 8.10%) -1.06348 25 95.12 -1.05903 ( 92.91%) -0.86604 ( 7.09%) -1.04534 26 103.70 -1.00881 ( 94.87%) -0.84045 ( 5.13%) -1.00017 27 105.03 -1.00140 ( 95.12%) -0.83666 ( 4.88%) -0.99335 28 112.47 -0.96178 ( 96.24%) -0.81640 ( 3.76%) -0.95632 29 122.91 -0.91057 ( 97.33%) -0.79009 ( 2.67%) -0.90736 30 144.17 -0.81925 ( 98.57%) -0.74284 ( 1.43%) -0.81816 31 149.94 -0.79694 ( 98.78%) -0.73121 ( 1.22%) -0.79613 32 154.51 -0.77994 ( 98.92%) -0.72232 ( 1.08%) -0.77931 33 161.99 -0.75326 ( 99.10%) -0.70832 ( 0.90%) -0.75286 34 170.53 -0.72438 ( 99.27%) -0.69309 ( 0.73%) -0.72415 35 176.30 -0.70580 ( 99.36%) -0.68324 ( 0.64%) -0.70566 36 184.22 -0.68133 ( 99.46%) -0.67021 ( 0.54%) -0.68127 37 193.44 -0.65432 ( 99.56%) -0.65575 ( 0.44%) -0.65433 38 199.44 -0.63751 ( 99.61%) -0.64669 ( 0.39%) -0.63754 39 209.64 -0.61026 ( 99.68%) -0.63193 ( 0.32%) -0.61033 40 212.90 -0.60186 ( 99.70%) -0.62735 ( 0.30%) -0.60193 41 222.61 -0.57775 ( 99.75%) -0.61415 ( 0.25%) -0.57785 42 228.12 -0.56461 ( 99.77%) -0.60690 ( 0.23%) -0.56471 43 236.93 -0.54437 ( 99.80%) -0.59568 ( 0.20%) -0.54448 44 246.47 -0.52346 ( 99.83%) -0.58398 ( 0.17%) -0.52356 45 251.49 -0.51285 ( 99.84%) -0.57801 ( 0.16%) -0.51295 46 259.68 -0.49611 ( 99.86%) -0.56852 ( 0.14%) -0.49621 47 264.60 -0.48634 ( 99.87%) -0.56295 ( 0.13%) -0.48644 48 271.66 -0.47275 ( 99.89%) -0.55515 ( 0.11%) -0.47284 49 279.74 -0.45773 ( 99.90%) -0.54647 ( 0.10%) -0.45782 50 283.95 -0.45012 ( 99.90%) -0.54204 ( 0.10%) -0.45021 51 292.83 -0.43457 ( 99.92%) -0.53292 ( 0.08%) -0.43465 52 293.05 -0.43419 ( 99.92%) -0.53270 ( 0.08%) -0.43427 53 298.06 -0.42569 ( 99.92%) -0.52768 ( 0.08%) -0.42577 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.560E+31 35133.000 209.098 225.141 ROT 0.195E+09 888.752 2.981 40.917 INT 0.109E+40 36021.752 212.079 266.058 TR 0.258E+29 1481.254 4.968 46.220 TOT 37503.0062 217.0468 312.2781 1306.5715 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.597648E-01 0.108911E+01 0.148373E+00 0.940741E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -166.606686536164 Eh :: ::.................................................:: :: total energy -167.547427156881 Eh :: :: zero point energy 1.029349173335 Eh :: :: G(RRHO) w/o ZPVE -0.088608552618 Eh :: :: G(RRHO) contrib. 0.940740620717 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -167.547427156881 Eh | | TOTAL ENTHALPY -166.458313139043 Eh | | TOTAL FREE ENERGY -166.606686536164 Eh | | GRADIENT NORM 0.000295582806 Eh/α | | HOMO-LUMO GAP 1.663883072846 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:30.913 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 1.699 sec * cpu-time: 0 d, 0 h, 8 min, 0.030 sec * ratio c/w: 7.780 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.129 sec * cpu-time: 0 d, 0 h, 0 min, 1.030 sec * ratio c/w: 7.988 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.003 sec * cpu-time: 0 d, 0 h, 1 min, 11.883 sec * ratio c/w: 7.984 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 52.290 sec * cpu-time: 0 d, 0 h, 6 min, 45.227 sec * ratio c/w: 7.750 speedup