----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:27:54.273 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 263 : : # atomic orbitals 262 : : # shells 150 : : # electrons 287 : : 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 -163.6278483 -0.163628E+03 0.638E+00 0.80 0.0 T 2 -162.8026847 0.825164E+00 0.746E+00 0.08 1.0 T 3 -164.9543143 -0.215163E+01 0.267E+00 0.14 1.0 T 4 -164.9238845 0.304298E-01 0.332E+00 0.97 1.0 T 5 -165.0334037 -0.109519E+00 0.128E+00 0.50 1.0 T 6 -165.0189081 0.144957E-01 0.137E+00 0.30 1.0 T 7 -165.1048215 -0.859135E-01 0.762E-01 0.41 1.0 T 8 -165.1118475 -0.702594E-02 0.234E-01 0.36 1.0 T 9 -165.1138339 -0.198641E-02 0.160E-01 0.30 1.0 T 10 -165.1141484 -0.314485E-03 0.699E-02 0.31 1.0 T 11 -165.1141477 0.705079E-06 0.645E-02 0.32 1.0 T 12 -165.1141728 -0.250978E-04 0.512E-02 0.30 1.0 T 13 -165.1142405 -0.677063E-04 0.105E-02 0.31 1.0 T 14 -165.1142432 -0.278354E-05 0.443E-03 0.31 2.3 T 15 -165.1142435 -0.244429E-06 0.193E-03 0.31 5.3 T 16 -165.1142432 0.277989E-06 0.310E-03 0.31 3.3 T 17 -165.1142435 -0.315938E-06 0.139E-03 0.31 7.4 T 18 -165.1142436 -0.420779E-07 0.223E-04 0.31 46.1 T 19 -165.1142436 -0.692580E-09 0.140E-04 0.31 73.3 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7655303 -20.8311 ... ... ... ... 138 2.0000 -0.4151160 -11.2959 139 2.0000 -0.4121752 -11.2159 140 2.0000 -0.4096756 -11.1478 141 2.0000 -0.4082800 -11.1099 142 2.0000 -0.4019603 -10.9379 143 2.0000 -0.3886092 -10.5746 144 0.9974 -0.3508809 -9.5480 (HOMO) 145 0.0024 -0.3394978 -9.2382 (LUMO) 146 0.0002 -0.3370545 -9.1717 147 0.0000 -0.3335386 -9.0760 148 -0.2965921 -8.0707 149 -0.2882038 -7.8424 ... ... ... 262 1.6429507 44.7070 ------------------------------------------------------------- HL-Gap 0.0113832 Eh 0.3098 eV Fermi-level -0.3574852 Eh -9.7277 eV SCC (total) 0 d, 0 h, 0 min, 0.204 sec SCC setup ... 0 min, 0.002 sec ( 1.024%) Dispersion ... 0 min, 0.002 sec ( 0.830%) classical contributions ... 0 min, 0.000 sec ( 0.066%) integral evaluation ... 0 min, 0.010 sec ( 4.735%) iterations ... 0 min, 0.159 sec ( 77.878%) molecular gradient ... 0 min, 0.031 sec ( 14.981%) printout ... 0 min, 0.001 sec ( 0.471%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -163.337570503540 Eh :: :: total w/o Gsasa/hb -163.301721347388 Eh :: :: gradient norm 0.091055451040 Eh/a0 :: :: HOMO-LUMO gap 0.309752232210 eV :: ::.................................................:: :: SCC energy -165.114243575013 Eh :: :: -> isotropic ES 0.397555912089 Eh :: :: -> anisotropic ES -0.004105966286 Eh :: :: -> anisotropic XC 0.041275330735 Eh :: :: -> dispersion -0.146902175398 Eh :: :: -> Gsolv -0.095152421427 Eh :: :: -> Gelec -0.059303265274 Eh :: :: -> Gsasa -0.040373036024 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.768283278416 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 285 : : ANC micro-cycles 20 : : degrees of freedom 279 : :.................................................: : 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 1.2922842474874748E-002 Lowest eigenvalues of input Hessian 0.010000 0.012039 0.012916 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.013026 0.013125 0.013297 0.013372 0.013521 0.013766 0.013865 0.013891 0.014046 Highest eigenvalues 2.038034 2.090715 2.092333 2.105149 2.114629 2.120894 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -165.1142436 -0.165114E+03 0.127E-04 0.31 0.0 T 2 -165.1142436 0.482831E-08 0.514E-04 0.31 20.0 T 3 -165.1142436 -0.513143E-08 0.422E-05 0.31 243.0 T SCC iter. ... 0 min, 0.026 sec gradient ... 0 min, 0.030 sec * total energy : -163.3375705 Eh change -0.3713865E-09 Eh gradient norm : 0.0910548 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3557042 α lambda -0.1674673E-01 maximum displ.: 0.1064352 α in ANC's #1, #68, #50, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -165.1927163 -0.165193E+03 0.246E-01 0.30 0.0 T 2 -165.1713886 0.213277E-01 0.101E+00 0.51 1.0 T 3 -165.1923688 -0.209802E-01 0.262E-01 0.37 1.0 T 4 -165.1948274 -0.245861E-02 0.116E-01 0.31 1.0 T 5 -165.1948602 -0.327464E-04 0.951E-02 0.31 1.0 T 6 -165.1950830 -0.222829E-03 0.529E-02 0.33 1.0 T 7 -165.1951884 -0.105385E-03 0.188E-02 0.32 1.0 T 8 -165.1952001 -0.116629E-04 0.432E-03 0.32 2.4 T 9 -165.1951996 0.506579E-06 0.476E-03 0.32 2.2 T 10 -165.1952002 -0.610300E-06 0.183E-03 0.32 5.6 T 11 -165.1952002 -0.682932E-07 0.685E-04 0.32 15.0 T 12 -165.1952002 0.755918E-08 0.677E-04 0.32 15.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.029 sec * total energy : -163.3496295 Eh change -0.1205900E-01 Eh gradient norm : 0.0401904 Eh/α predicted -0.9442809E-02 ( -21.69%) displ. norm : 0.4128037 α lambda -0.7839515E-02 maximum displ.: 0.1208237 α in ANC's #68, #26, #17, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -165.2434229 -0.165243E+03 0.325E-01 0.31 0.0 T 2 -165.2103739 0.330490E-01 0.137E+00 0.58 1.0 T 3 -165.2429869 -0.326130E-01 0.346E-01 0.39 1.0 T 4 -165.2473669 -0.437994E-02 0.616E-02 0.33 1.0 T 5 -165.2471479 0.219006E-03 0.877E-02 0.32 1.0 T 6 -165.2473364 -0.188574E-03 0.404E-02 0.34 1.0 T 7 -165.2473895 -0.530323E-04 0.218E-02 0.33 1.0 T 8 -165.2474048 -0.153102E-04 0.376E-03 0.33 2.7 T 9 -165.2474049 -0.109202E-06 0.211E-03 0.33 4.9 T 10 -165.2474049 -0.578271E-08 0.174E-03 0.33 5.9 T 11 -165.2474049 -0.517333E-07 0.103E-03 0.33 9.9 T 12 -165.2474050 -0.207045E-07 0.440E-04 0.33 23.3 T 13 -165.2474050 -0.516087E-08 0.164E-04 0.33 62.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.030 sec * total energy : -163.3546371 Eh change -0.5007574E-02 Eh gradient norm : 0.0149209 Eh/α predicted -0.4587713E-02 ( -8.38%) displ. norm : 0.3795242 α lambda -0.2462468E-02 maximum displ.: 0.1338134 α in ANC's #1, #26, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -165.2560853 -0.165256E+03 0.211E-01 0.33 0.0 T 2 -165.2396738 0.164115E-01 0.950E-01 0.47 1.0 T 3 -165.2562806 -0.166068E-01 0.185E-01 0.37 1.0 T 4 -165.2575200 -0.123946E-02 0.442E-02 0.34 1.0 T 5 -165.2574447 0.753252E-04 0.567E-02 0.34 1.0 T 6 -165.2575166 -0.719348E-04 0.294E-02 0.34 1.0 T 7 -165.2575509 -0.343023E-04 0.655E-03 0.34 1.6 T 8 -165.2575519 -0.916640E-06 0.158E-03 0.34 6.5 T 9 -165.2575519 -0.284774E-07 0.962E-04 0.34 10.7 T 10 -165.2575519 -0.109737E-07 0.804E-04 0.34 12.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.029 sec * total energy : -163.3564884 Eh change -0.1851354E-02 Eh gradient norm : 0.0134350 Eh/α predicted -0.1408597E-02 ( -23.92%) displ. norm : 0.5021453 α lambda -0.2164417E-02 maximum displ.: 0.1780919 α in ANC's #14, #20, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -165.2569580 -0.165257E+03 0.238E-01 0.33 0.0 T 2 -165.2413190 0.156390E-01 0.972E-01 0.45 1.0 T 3 -165.2578183 -0.164992E-01 0.119E-01 0.35 1.0 T 4 -165.2581983 -0.380036E-03 0.670E-02 0.34 1.0 T 5 -165.2583006 -0.102267E-03 0.323E-02 0.34 1.0 T 6 -165.2582860 0.145393E-04 0.229E-02 0.34 1.0 T 7 -165.2583011 -0.151225E-04 0.101E-02 0.34 1.0 T 8 -165.2583048 -0.368120E-05 0.282E-03 0.34 3.6 T 9 -165.2583050 -0.154683E-06 0.735E-04 0.34 14.0 T 10 -165.2583050 0.220497E-07 0.984E-04 0.34 10.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.030 sec * total energy : -163.3580270 Eh change -0.1538547E-02 Eh gradient norm : 0.0100658 Eh/α predicted -0.1355100E-02 ( -11.92%) displ. norm : 0.4828006 α lambda -0.1401789E-02 maximum displ.: 0.1834564 α in ANC's #17, #20, #14, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -165.2549448 -0.165255E+03 0.147E-01 0.35 0.0 T 2 -165.2485847 0.636019E-02 0.596E-01 0.41 1.0 T 3 -165.2553114 -0.672676E-02 0.654E-02 0.36 1.0 T 4 -165.2553243 -0.128960E-04 0.676E-02 0.35 1.0 T 5 -165.2554474 -0.123111E-03 0.318E-02 0.36 1.0 T 6 -165.2554393 0.814893E-05 0.216E-02 0.36 1.0 T 7 -165.2554558 -0.165280E-04 0.402E-03 0.36 2.6 T 8 -165.2554562 -0.425055E-06 0.168E-03 0.36 6.1 T 9 -165.2554562 -0.197545E-07 0.670E-04 0.36 15.3 T 10 -165.2554562 0.165849E-07 0.829E-04 0.36 12.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -163.3589643 Eh change -0.9372851E-03 Eh gradient norm : 0.0089471 Eh/α predicted -0.8642713E-03 ( -7.79%) displ. norm : 0.4029883 α lambda -0.8421579E-03 maximum displ.: 0.1581766 α in ANC's #14, #17, #20, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -165.2551597 -0.165255E+03 0.110E-01 0.35 0.0 T 2 -165.2535823 0.157740E-02 0.324E-01 0.38 1.0 T 3 -165.2552364 -0.165410E-02 0.788E-02 0.35 1.0 T 4 -165.2552977 -0.613857E-04 0.269E-02 0.36 1.0 T 5 -165.2552950 0.278268E-05 0.215E-02 0.36 1.0 T 6 -165.2552991 -0.418801E-05 0.917E-03 0.36 1.1 T 7 -165.2553000 -0.834592E-06 0.223E-03 0.36 4.6 T 8 -165.2553000 -0.416929E-07 0.190E-03 0.36 5.4 T 9 -165.2553001 -0.872626E-07 0.565E-04 0.36 18.2 T 10 -165.2553001 0.633349E-09 0.309E-04 0.36 33.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.030 sec * total energy : -163.3595548 Eh change -0.5905368E-03 Eh gradient norm : 0.0074318 Eh/α predicted -0.4894873E-03 ( -17.11%) displ. norm : 0.3512332 α lambda -0.5850467E-03 maximum displ.: 0.1336997 α in ANC's #17, #14, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -165.2569501 -0.165257E+03 0.688E-02 0.36 0.0 T 2 -165.2568828 0.673425E-04 0.991E-02 0.36 1.0 T 3 -165.2568999 -0.170649E-04 0.724E-02 0.36 1.0 T 4 -165.2569688 -0.689716E-04 0.308E-02 0.36 1.0 T 5 -165.2569731 -0.423422E-05 0.183E-02 0.36 1.0 T 6 -165.2569755 -0.238808E-05 0.709E-03 0.36 1.4 T 7 -165.2569762 -0.708854E-06 0.178E-03 0.36 5.8 T 8 -165.2569762 -0.519371E-07 0.122E-03 0.36 8.4 T 9 -165.2569762 -0.118377E-07 0.727E-04 0.36 14.1 T 10 -165.2569762 -0.359509E-08 0.316E-04 0.36 32.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.030 sec * total energy : -163.3599827 Eh change -0.4279219E-03 Eh gradient norm : 0.0061779 Eh/α predicted -0.3286171E-03 ( -23.21%) displ. norm : 0.3390331 α lambda -0.4373052E-03 maximum displ.: 0.1190124 α in ANC's #8, #6, #14, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -165.2585088 -0.165259E+03 0.610E-02 0.36 0.0 T 2 -165.2584927 0.160465E-04 0.754E-02 0.36 1.0 T 3 -165.2584970 -0.421993E-05 0.470E-02 0.36 1.0 T 4 -165.2584978 -0.839990E-06 0.454E-02 0.36 1.0 T 5 -165.2585213 -0.235019E-04 0.170E-02 0.36 1.0 T 6 -165.2585234 -0.206601E-05 0.616E-03 0.36 1.7 T 7 -165.2585240 -0.652434E-06 0.127E-03 0.36 8.1 T 8 -165.2585240 -0.204298E-07 0.109E-03 0.36 9.4 T 9 -165.2585241 -0.519324E-08 0.561E-04 0.36 18.3 T 10 -165.2585241 -0.233976E-08 0.258E-04 0.36 39.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.030 sec * total energy : -163.3603048 Eh change -0.3221006E-03 Eh gradient norm : 0.0053575 Eh/α predicted -0.2437868E-03 ( -24.31%) displ. norm : 0.3350339 α lambda -0.3457089E-03 maximum displ.: 0.1343948 α in ANC's #8, #6, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -165.2588017 -0.165259E+03 0.599E-02 0.36 0.0 T 2 -165.2587982 0.357233E-05 0.683E-02 0.36 1.0 T 3 -165.2588065 -0.838785E-05 0.334E-02 0.36 1.0 T 4 -165.2587600 0.465918E-04 0.612E-02 0.36 1.0 T 5 -165.2588102 -0.502046E-04 0.157E-02 0.36 1.0 T 6 -165.2588128 -0.266281E-05 0.592E-03 0.36 1.7 T 7 -165.2588134 -0.619091E-06 0.141E-03 0.36 7.3 T 8 -165.2588135 -0.194778E-07 0.106E-03 0.36 9.6 T 9 -165.2588135 -0.941606E-08 0.532E-04 0.36 19.3 T 10 -165.2588135 -0.132522E-08 0.322E-04 0.36 31.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.030 sec * total energy : -163.3605571 Eh change -0.2522479E-03 Eh gradient norm : 0.0048074 Eh/α predicted -0.1922578E-03 ( -23.78%) displ. norm : 0.3059849 α lambda -0.2640965E-03 maximum displ.: 0.1326992 α in ANC's #8, #6, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -165.2580199 -0.165258E+03 0.546E-02 0.36 0.0 T 2 -165.2577915 0.228390E-03 0.114E-01 0.37 1.0 T 3 -165.2580276 -0.236113E-03 0.457E-02 0.36 1.0 T 4 -165.2580381 -0.105005E-04 0.280E-02 0.36 1.0 T 5 -165.2580402 -0.208682E-05 0.117E-02 0.36 1.0 T 6 -165.2580411 -0.879143E-06 0.601E-03 0.36 1.7 T 7 -165.2580423 -0.117926E-05 0.134E-03 0.36 7.6 T 8 -165.2580422 0.468650E-07 0.144E-03 0.36 7.1 T 9 -165.2580423 -0.628270E-07 0.385E-04 0.36 26.6 T 10 -165.2580423 -0.283856E-08 0.181E-04 0.36 56.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -163.3607402 Eh change -0.1831364E-03 Eh gradient norm : 0.0036553 Eh/α predicted -0.1444161E-03 ( -21.14%) displ. norm : 0.2431958 α lambda -0.1745435E-03 maximum displ.: 0.1097274 α in ANC's #8, #6, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -165.2573207 -0.165257E+03 0.475E-02 0.37 0.0 T 2 -165.2572168 0.103861E-03 0.846E-02 0.37 1.0 T 3 -165.2573043 -0.874834E-04 0.491E-02 0.37 1.0 T 4 -165.2573320 -0.276752E-04 0.233E-02 0.37 1.0 T 5 -165.2573328 -0.791727E-06 0.597E-03 0.37 1.7 T 6 -165.2573329 -0.184343E-06 0.330E-03 0.37 3.1 T 7 -165.2573332 -0.207240E-06 0.194E-03 0.37 5.3 T 8 -165.2573333 -0.114437E-06 0.703E-04 0.37 14.6 T 9 -165.2573332 0.189757E-07 0.808E-04 0.37 12.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -163.3608579 Eh change -0.1177194E-03 Eh gradient norm : 0.0038561 Eh/α predicted -0.9243757E-04 ( -21.48%) displ. norm : 0.2196257 α lambda -0.1456144E-03 maximum displ.: 0.0956797 α in ANC's #8, #6, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -165.2569677 -0.165257E+03 0.476E-02 0.37 0.0 T 2 -165.2563232 0.644457E-03 0.178E-01 0.39 1.0 T 3 -165.2569971 -0.673899E-03 0.273E-02 0.38 1.0 T 4 -165.2569963 0.838902E-06 0.265E-02 0.37 1.0 T 5 -165.2570124 -0.161117E-04 0.103E-02 0.37 1.0 T 6 -165.2570142 -0.177573E-05 0.324E-03 0.38 3.2 T 7 -165.2570143 -0.167804E-06 0.907E-04 0.38 11.3 T 8 -165.2570143 0.995433E-08 0.916E-04 0.38 11.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.030 sec * total energy : -163.3609628 Eh change -0.1048994E-03 Eh gradient norm : 0.0039352 Eh/α predicted -0.7631941E-04 ( -27.25%) displ. norm : 0.2774059 α lambda -0.1654311E-03 maximum displ.: 0.1137302 α in ANC's #8, #6, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -165.2569407 -0.165257E+03 0.570E-02 0.38 0.0 T 2 -165.2562198 0.720837E-03 0.195E-01 0.39 1.0 T 3 -165.2569892 -0.769397E-03 0.294E-02 0.38 1.0 T 4 -165.2569852 0.400554E-05 0.252E-02 0.38 1.0 T 5 -165.2569929 -0.763368E-05 0.117E-02 0.38 1.0 T 6 -165.2569941 -0.125289E-05 0.394E-03 0.38 2.6 T 7 -165.2569944 -0.291314E-06 0.103E-03 0.38 10.0 T 8 -165.2569944 0.573269E-08 0.928E-04 0.38 11.1 T 9 -165.2569944 -0.211770E-07 0.486E-04 0.38 21.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -163.3610894 Eh change -0.1265797E-03 Eh gradient norm : 0.0041863 Eh/α predicted -0.8908237E-04 ( -29.62%) displ. norm : 0.3767383 α lambda -0.2043418E-03 maximum displ.: 0.1547468 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -165.2569299 -0.165257E+03 0.751E-02 0.39 0.0 T 2 -165.2553418 0.158806E-02 0.284E-01 0.41 1.0 T 3 -165.2570180 -0.167613E-02 0.381E-02 0.39 1.0 T 4 -165.2570153 0.262245E-05 0.391E-02 0.39 1.0 T 5 -165.2570361 -0.207243E-04 0.206E-02 0.39 1.0 T 6 -165.2570485 -0.124011E-04 0.545E-03 0.39 1.9 T 7 -165.2570493 -0.850735E-06 0.125E-03 0.39 8.2 T 8 -165.2570493 0.343027E-08 0.913E-04 0.39 11.2 T 9 -165.2570493 -0.164633E-07 0.475E-04 0.39 21.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -163.3612431 Eh change -0.1537075E-03 Eh gradient norm : 0.0046714 Eh/α predicted -0.1166741E-03 ( -24.09%) displ. norm : 0.4016773 α lambda -0.1919429E-03 maximum displ.: 0.1686428 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -165.2576391 -0.165258E+03 0.729E-02 0.39 0.0 T 2 -165.2562951 0.134398E-02 0.262E-01 0.41 1.0 T 3 -165.2577216 -0.142653E-02 0.345E-02 0.40 1.0 T 4 -165.2576895 0.321118E-04 0.453E-02 0.39 1.0 T 5 -165.2577324 -0.428680E-04 0.180E-02 0.40 1.0 T 6 -165.2577419 -0.954665E-05 0.564E-03 0.40 1.8 T 7 -165.2577429 -0.933687E-06 0.137E-03 0.40 7.5 T 8 -165.2577429 -0.174945E-07 0.763E-04 0.40 13.5 T 9 -165.2577429 -0.218247E-08 0.472E-04 0.40 21.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.031 sec * total energy : -163.3613809 Eh change -0.1377423E-03 Eh gradient norm : 0.0045168 Eh/α predicted -0.1114600E-03 ( -19.08%) displ. norm : 0.3766513 α lambda -0.1482222E-03 maximum displ.: 0.1641123 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -165.2578317 -0.165258E+03 0.667E-02 0.40 0.0 T 2 -165.2566034 0.122831E-02 0.249E-01 0.41 1.0 T 3 -165.2578992 -0.129584E-02 0.313E-02 0.40 1.0 T 4 -165.2578061 0.931354E-04 0.564E-02 0.40 1.0 T 5 -165.2579197 -0.113545E-03 0.155E-02 0.40 1.0 T 6 -165.2579258 -0.619338E-05 0.578E-03 0.40 1.8 T 7 -165.2579270 -0.111999E-05 0.176E-03 0.40 5.8 T 8 -165.2579270 -0.584792E-07 0.702E-04 0.40 14.6 T 9 -165.2579270 -0.119243E-08 0.405E-04 0.40 25.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -163.3614828 Eh change -0.1019342E-03 Eh gradient norm : 0.0037925 Eh/α predicted -0.8462976E-04 ( -16.98%) displ. norm : 0.2807991 α lambda -0.1214149E-03 maximum displ.: 0.1325877 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -165.2599508 -0.165260E+03 0.461E-02 0.40 0.0 T 2 -165.2594714 0.479409E-03 0.154E-01 0.41 1.0 T 3 -165.2599795 -0.508162E-03 0.212E-02 0.40 1.0 T 4 -165.2598522 0.127301E-03 0.540E-02 0.40 1.0 T 5 -165.2599888 -0.136571E-03 0.765E-03 0.40 1.3 T 6 -165.2599890 -0.180452E-06 0.334E-03 0.40 3.1 T 7 -165.2599893 -0.256013E-06 0.128E-03 0.40 8.0 T 8 -165.2599893 -0.270389E-07 0.816E-04 0.40 12.6 T 9 -165.2599893 -0.149377E-07 0.308E-04 0.40 33.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.030 sec * total energy : -163.3615590 Eh change -0.7618914E-04 Eh gradient norm : 0.0031564 Eh/α predicted -0.6549867E-04 ( -14.03%) displ. norm : 0.3253366 α lambda -0.9151542E-04 maximum displ.: 0.1474957 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -165.2584437 -0.165258E+03 0.532E-02 0.40 0.0 T 2 -165.2578949 0.548884E-03 0.168E-01 0.41 1.0 T 3 -165.2584801 -0.585247E-03 0.242E-02 0.40 1.0 T 4 -165.2583998 0.802528E-04 0.465E-02 0.40 1.0 T 5 -165.2584853 -0.854449E-04 0.928E-03 0.40 1.1 T 6 -165.2584858 -0.532178E-06 0.477E-03 0.40 2.1 T 7 -165.2584866 -0.755245E-06 0.119E-03 0.40 8.6 T 8 -165.2584866 -0.100959E-07 0.717E-04 0.40 14.3 T 9 -165.2584866 -0.899550E-08 0.334E-04 0.40 30.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -163.3616187 Eh change -0.5967756E-04 Eh gradient norm : 0.0034609 Eh/α predicted -0.5060483E-04 ( -15.20%) displ. norm : 0.2073379 α lambda -0.8967094E-04 maximum displ.: 0.1121773 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -165.2600039 -0.165260E+03 0.325E-02 0.40 0.0 T 2 -165.2599178 0.861333E-04 0.671E-02 0.40 1.0 T 3 -165.2600110 -0.932467E-04 0.196E-02 0.40 1.0 T 4 -165.2599675 0.435256E-04 0.350E-02 0.40 1.0 T 5 -165.2600105 -0.429663E-04 0.616E-03 0.40 1.7 T 6 -165.2600114 -0.899157E-06 0.363E-03 0.40 2.8 T 7 -165.2600119 -0.499987E-06 0.107E-03 0.40 9.6 T 8 -165.2600119 -0.416858E-07 0.372E-04 0.40 27.6 T 9 -165.2600119 -0.845262E-09 0.198E-04 0.40 51.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.030 sec * total energy : -163.3616800 Eh change -0.6133911E-04 Eh gradient norm : 0.0035338 Eh/α predicted -0.4676611E-04 ( -23.76%) displ. norm : 0.2709528 α lambda -0.8274093E-04 maximum displ.: 0.1489286 α in ANC's #3, #6, #4, ... * RMSD in coord.: 0.5096329 α energy gain -0.2410949E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0022975886097903E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010157 0.010268 0.010496 0.010602 0.010693 0.010912 0.011128 0.011278 0.011388 0.011518 0.011824 Highest eigenvalues 2.102956 2.161074 2.162832 2.174541 2.184506 2.196123 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -165.2589273 -0.165259E+03 0.457E-02 0.40 0.0 T 2 -165.2587496 0.177677E-03 0.974E-02 0.41 1.0 T 3 -165.2589407 -0.191074E-03 0.287E-02 0.40 1.0 T 4 -165.2588950 0.456581E-04 0.388E-02 0.40 1.0 T 5 -165.2589426 -0.476389E-04 0.546E-03 0.40 1.9 T 6 -165.2589423 0.336416E-06 0.486E-03 0.40 2.1 T 7 -165.2589432 -0.869602E-06 0.926E-04 0.40 11.1 T 8 -165.2589432 -0.322927E-09 0.748E-04 0.40 13.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -163.3617364 Eh change -0.5642962E-04 Eh gradient norm : 0.0038121 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0421900 α lambda -0.3611387E-04 maximum displ.: 0.0165155 α in ANC's #8, #1, #6, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -165.2597031 -0.165260E+03 0.950E-03 0.40 0.0 T 2 -165.2596960 0.706299E-05 0.212E-02 0.40 1.0 T 3 -165.2597039 -0.788590E-05 0.584E-03 0.40 1.8 T 4 -165.2597036 0.344567E-06 0.640E-03 0.40 1.6 T 5 -165.2597040 -0.405351E-06 0.165E-03 0.40 6.2 T 6 -165.2597041 -0.659165E-07 0.105E-03 0.40 9.8 T 7 -165.2597041 -0.346975E-07 0.431E-04 0.40 23.8 T 8 -165.2597041 -0.647239E-08 0.155E-04 0.40 66.2 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -163.3617708 Eh change -0.3442232E-04 Eh gradient norm : 0.0016010 Eh/α predicted -0.2156101E-04 ( -37.36%) displ. norm : 0.1774173 α lambda -0.7013758E-04 maximum displ.: 0.0770989 α in ANC's #8, #1, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -165.2605251 -0.165261E+03 0.354E-02 0.41 0.0 T 2 -165.2604362 0.888735E-04 0.748E-02 0.40 1.0 T 3 -165.2605325 -0.962509E-04 0.224E-02 0.41 1.0 T 4 -165.2605255 0.697846E-05 0.251E-02 0.41 1.0 T 5 -165.2605341 -0.861953E-05 0.452E-03 0.41 2.3 T 6 -165.2605348 -0.652064E-06 0.309E-03 0.41 3.3 T 7 -165.2605351 -0.353184E-06 0.141E-03 0.41 7.3 T 8 -165.2605352 -0.732286E-07 0.668E-04 0.41 15.4 T 9 -165.2605352 -0.128957E-07 0.334E-04 0.41 30.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -163.3618223 Eh change -0.5140706E-04 Eh gradient norm : 0.0040323 Eh/α predicted -0.3555981E-04 ( -30.83%) displ. norm : 0.0629530 α lambda -0.2825763E-04 maximum displ.: 0.0318745 α in ANC's #8, #1, #7, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -165.2601372 -0.165260E+03 0.107E-02 0.41 0.0 T 2 -165.2601311 0.606000E-05 0.192E-02 0.41 1.0 T 3 -165.2601372 -0.608289E-05 0.866E-03 0.41 1.2 T 4 -165.2601371 0.901212E-07 0.632E-03 0.41 1.6 T 5 -165.2601378 -0.678835E-06 0.152E-03 0.41 6.8 T 6 -165.2601378 -0.421733E-07 0.519E-04 0.41 19.8 T 7 -165.2601378 -0.301716E-08 0.259E-04 0.41 39.7 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.029 sec * total energy : -163.3618480 Eh change -0.2578073E-04 Eh gradient norm : 0.0031298 Eh/α predicted -0.1418557E-04 ( -44.98%) displ. norm : 0.2508830 α lambda -0.1079686E-03 maximum displ.: 0.1236365 α in ANC's #8, #1, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -165.2588549 -0.165259E+03 0.441E-02 0.41 0.0 T 2 -165.2587328 0.122089E-03 0.847E-02 0.40 1.0 T 3 -165.2588594 -0.126626E-03 0.331E-02 0.41 1.0 T 4 -165.2588501 0.932292E-05 0.271E-02 0.41 1.0 T 5 -165.2588663 -0.162062E-04 0.677E-03 0.41 1.5 T 6 -165.2588671 -0.868013E-06 0.198E-03 0.41 5.2 T 7 -165.2588672 -0.380164E-07 0.961E-04 0.41 10.7 T 8 -165.2588672 -0.125354E-07 0.483E-04 0.41 21.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -163.3619274 Eh change -0.7941473E-04 Eh gradient norm : 0.0025792 Eh/α predicted -0.5738269E-04 ( -27.74%) displ. norm : 0.2605307 α lambda -0.6628881E-04 maximum displ.: 0.1305256 α in ANC's #8, #1, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -165.2582920 -0.165258E+03 0.451E-02 0.41 0.0 T 2 -165.2581052 0.186826E-03 0.103E-01 0.40 1.0 T 3 -165.2583054 -0.200251E-03 0.273E-02 0.41 1.0 T 4 -165.2582830 0.224572E-04 0.295E-02 0.41 1.0 T 5 -165.2583074 -0.244292E-04 0.676E-03 0.41 1.5 T 6 -165.2583083 -0.926335E-06 0.192E-03 0.41 5.4 T 7 -165.2583084 -0.468101E-07 0.929E-04 0.41 11.0 T 8 -165.2583084 -0.146127E-07 0.440E-04 0.41 23.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.029 sec * total energy : -163.3619769 Eh change -0.4946981E-04 Eh gradient norm : 0.0044486 Eh/α predicted -0.3539466E-04 ( -28.45%) displ. norm : 0.2107410 α lambda -0.5303588E-04 maximum displ.: 0.1114376 α in ANC's #1, #8, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -165.2586977 -0.165259E+03 0.364E-02 0.41 0.0 T 2 -165.2585162 0.181451E-03 0.100E-01 0.40 1.0 T 3 -165.2587117 -0.195519E-03 0.180E-02 0.41 1.0 T 4 -165.2586900 0.217431E-04 0.257E-02 0.41 1.0 T 5 -165.2587119 -0.218704E-04 0.558E-03 0.41 1.8 T 6 -165.2587125 -0.598921E-06 0.164E-03 0.41 6.3 T 7 -165.2587125 -0.469491E-07 0.737E-04 0.41 13.9 T 8 -165.2587125 -0.103136E-07 0.352E-04 0.41 29.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -163.3620215 Eh change -0.4462398E-04 Eh gradient norm : 0.0040204 Eh/α predicted -0.2769655E-04 ( -37.93%) displ. norm : 0.2423307 α lambda -0.7014776E-04 maximum displ.: 0.1367325 α in ANC's #1, #8, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -165.2598551 -0.165260E+03 0.428E-02 0.41 0.0 T 2 -165.2595184 0.336645E-03 0.135E-01 0.40 1.0 T 3 -165.2598797 -0.361300E-03 0.184E-02 0.40 1.0 T 4 -165.2598480 0.317765E-04 0.304E-02 0.41 1.0 T 5 -165.2598808 -0.328163E-04 0.646E-03 0.40 1.6 T 6 -165.2598816 -0.790278E-06 0.211E-03 0.40 4.9 T 7 -165.2598817 -0.970001E-07 0.864E-04 0.40 11.9 T 8 -165.2598817 -0.164371E-07 0.438E-04 0.40 23.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -163.3620757 Eh change -0.5419858E-04 Eh gradient norm : 0.0018454 Eh/α predicted -0.3713503E-04 ( -31.48%) displ. norm : 0.3358647 α lambda -0.4438586E-04 maximum displ.: 0.1996938 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -165.2604739 -0.165260E+03 0.592E-02 0.40 0.0 T 2 -165.2597922 0.681771E-03 0.191E-01 0.39 1.0 T 3 -165.2605218 -0.729676E-03 0.254E-02 0.40 1.0 T 4 -165.2604657 0.561829E-04 0.411E-02 0.40 1.0 T 5 -165.2605246 -0.589330E-04 0.812E-03 0.40 1.3 T 6 -165.2605260 -0.137514E-05 0.283E-03 0.40 3.6 T 7 -165.2605262 -0.191882E-06 0.115E-03 0.40 8.9 T 8 -165.2605262 -0.320777E-07 0.590E-04 0.40 17.4 T 9 -165.2605262 -0.125866E-08 0.360E-04 0.40 28.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.031 sec * total energy : -163.3621186 Eh change -0.4287664E-04 Eh gradient norm : 0.0013776 Eh/α predicted -0.2330606E-04 ( -45.64%) displ. norm : 0.1226307 α lambda -0.1373051E-04 maximum displ.: 0.0829470 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -165.2605507 -0.165261E+03 0.184E-02 0.40 0.0 T 2 -165.2605071 0.435653E-04 0.492E-02 0.40 1.0 T 3 -165.2605540 -0.468724E-04 0.101E-02 0.40 1.0 T 4 -165.2605514 0.253562E-05 0.110E-02 0.40 1.0 T 5 -165.2605542 -0.276197E-05 0.255E-03 0.40 4.0 T 6 -165.2605543 -0.925140E-07 0.815E-04 0.40 12.6 T 7 -165.2605543 -0.953440E-08 0.482E-04 0.40 21.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.030 sec * total energy : -163.3621364 Eh change -0.1780646E-04 Eh gradient norm : 0.0012626 Eh/α predicted -0.6912441E-05 ( -61.18%) displ. norm : 0.1118569 α lambda -0.1988617E-04 maximum displ.: 0.0755742 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -165.2607710 -0.165261E+03 0.138E-02 0.40 0.0 T 2 -165.2607690 0.196074E-05 0.160E-02 0.40 1.0 T 3 -165.2607695 -0.493649E-06 0.138E-02 0.40 1.0 T 4 -165.2607708 -0.123210E-05 0.128E-02 0.40 1.0 T 5 -165.2607717 -0.934214E-06 0.249E-03 0.40 4.1 T 6 -165.2607720 -0.265259E-06 0.845E-04 0.40 12.1 T 7 -165.2607720 -0.826083E-08 0.460E-04 0.40 22.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.030 sec * total energy : -163.3621611 Eh change -0.2467314E-04 Eh gradient norm : 0.0010708 Eh/α predicted -0.1000644E-04 ( -59.44%) displ. norm : 0.1837317 α lambda -0.2821788E-04 maximum displ.: 0.1162201 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -165.2604869 -0.165260E+03 0.263E-02 0.39 0.0 T 2 -165.2603934 0.934947E-04 0.706E-02 0.40 1.0 T 3 -165.2604947 -0.101381E-03 0.147E-02 0.40 1.0 T 4 -165.2604886 0.613989E-05 0.207E-02 0.39 1.0 T 5 -165.2604922 -0.354899E-05 0.867E-03 0.40 1.2 T 6 -165.2604952 -0.300274E-05 0.286E-03 0.40 3.6 T 7 -165.2604954 -0.284532E-06 0.688E-04 0.40 14.9 T 8 -165.2604955 -0.663073E-08 0.331E-04 0.40 31.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -163.3621926 Eh change -0.3150255E-04 Eh gradient norm : 0.0015261 Eh/α predicted -0.1432175E-04 ( -54.54%) displ. norm : 0.1892900 α lambda -0.2363475E-04 maximum displ.: 0.1217719 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -165.2601346 -0.165260E+03 0.297E-02 0.39 0.0 T 2 -165.2599671 0.167483E-03 0.926E-02 0.40 1.0 T 3 -165.2601463 -0.179200E-03 0.152E-02 0.39 1.0 T 4 -165.2601368 0.946366E-05 0.232E-02 0.39 1.0 T 5 -165.2601431 -0.622475E-05 0.106E-02 0.39 1.0 T 6 -165.2601476 -0.450366E-05 0.358E-03 0.39 2.9 T 7 -165.2601481 -0.503724E-06 0.669E-04 0.39 15.3 T 8 -165.2601481 -0.401539E-08 0.408E-04 0.39 25.1 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.030 sec * total energy : -163.3622208 Eh change -0.2816846E-04 Eh gradient norm : 0.0014867 Eh/α predicted -0.1200661E-04 ( -57.38%) displ. norm : 0.1918380 α lambda -0.2350207E-04 maximum displ.: 0.1248589 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -165.2602027 -0.165260E+03 0.326E-02 0.39 0.0 T 2 -165.2599630 0.239714E-03 0.110E-01 0.40 1.0 T 3 -165.2602174 -0.254414E-03 0.160E-02 0.39 1.0 T 4 -165.2602015 0.159450E-04 0.270E-02 0.39 1.0 T 5 -165.2602147 -0.131666E-04 0.121E-02 0.39 1.0 T 6 -165.2602205 -0.586246E-05 0.307E-03 0.39 3.3 T 7 -165.2602209 -0.352713E-06 0.578E-04 0.39 17.8 T 8 -165.2602209 -0.158326E-08 0.378E-04 0.39 27.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -163.3622515 Eh change -0.3076190E-04 Eh gradient norm : 0.0012840 Eh/α predicted -0.1194366E-04 ( -61.17%) displ. norm : 0.2514163 α lambda -0.3230191E-04 maximum displ.: 0.1683979 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -165.2599671 -0.165260E+03 0.442E-02 0.39 0.0 T 2 -165.2595272 0.439882E-03 0.147E-01 0.40 1.0 T 3 -165.2599937 -0.466519E-03 0.212E-02 0.39 1.0 T 4 -165.2599569 0.368704E-04 0.380E-02 0.39 1.0 T 5 -165.2599915 -0.346020E-04 0.145E-02 0.39 1.0 T 6 -165.2599993 -0.787158E-05 0.380E-03 0.39 2.7 T 7 -165.2599999 -0.537196E-06 0.753E-04 0.39 13.6 T 8 -165.2599999 -0.226891E-08 0.467E-04 0.39 22.0 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.030 sec * total energy : -163.3622919 Eh change -0.4040432E-04 Eh gradient norm : 0.0010811 Eh/α predicted -0.1660533E-04 ( -58.90%) displ. norm : 0.2726493 α lambda -0.3079762E-04 maximum displ.: 0.1887208 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -165.2599343 -0.165260E+03 0.467E-02 0.39 0.0 T 2 -165.2594648 0.469558E-03 0.152E-01 0.40 1.0 T 3 -165.2599632 -0.498484E-03 0.222E-02 0.39 1.0 T 4 -165.2599125 0.507685E-04 0.420E-02 0.39 1.0 T 5 -165.2599628 -0.503159E-04 0.137E-02 0.39 1.0 T 6 -165.2599690 -0.619387E-05 0.370E-03 0.39 2.8 T 7 -165.2599695 -0.502555E-06 0.820E-04 0.39 12.5 T 8 -165.2599695 -0.308000E-08 0.480E-04 0.39 21.4 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -163.3623287 Eh change -0.3680504E-04 Eh gradient norm : 0.0012205 Eh/α predicted -0.1591066E-04 ( -56.77%) displ. norm : 0.2081309 α lambda -0.2067762E-04 maximum displ.: 0.1499966 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -165.2602887 -0.165260E+03 0.315E-02 0.39 0.0 T 2 -165.2601327 0.156074E-03 0.878E-02 0.39 1.0 T 3 -165.2602999 -0.167252E-03 0.156E-02 0.39 1.0 T 4 -165.2602704 0.294901E-04 0.295E-02 0.39 1.0 T 5 -165.2603000 -0.295877E-04 0.648E-03 0.39 1.6 T 6 -165.2603006 -0.609100E-06 0.262E-03 0.39 3.9 T 7 -165.2603009 -0.244791E-06 0.612E-04 0.39 16.8 T 8 -165.2603009 -0.312437E-08 0.373E-04 0.39 27.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -163.3623550 Eh change -0.2622864E-04 Eh gradient norm : 0.0009208 Eh/α predicted -0.1053902E-04 ( -59.82%) displ. norm : 0.1519147 α lambda -0.1675706E-04 maximum displ.: 0.1131878 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -165.2606196 -0.165261E+03 0.200E-02 0.39 0.0 T 2 -165.2606025 0.171440E-04 0.294E-02 0.39 1.0 T 3 -165.2606176 -0.151380E-04 0.195E-02 0.39 1.0 T 4 -165.2606073 0.102955E-04 0.187E-02 0.39 1.0 T 5 -165.2606214 -0.140807E-04 0.234E-03 0.39 4.4 T 6 -165.2606215 -0.504641E-07 0.109E-03 0.39 9.5 T 7 -165.2606215 -0.341029E-07 0.447E-04 0.39 23.0 T 8 -165.2606215 0.363573E-08 0.391E-04 0.39 26.2 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.031 sec * total energy : -163.3623776 Eh change -0.2268189E-04 Eh gradient norm : 0.0008938 Eh/α predicted -0.8465652E-05 ( -62.68%) displ. norm : 0.1357557 α lambda -0.1751521E-04 maximum displ.: 0.1032192 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -165.2609633 -0.165261E+03 0.167E-02 0.39 0.0 T 2 -165.2609633 -0.295805E-07 0.109E-02 0.39 1.0 T 3 -165.2609621 0.121202E-05 0.130E-02 0.39 1.0 T 4 -165.2609630 -0.906464E-06 0.728E-03 0.39 1.4 T 5 -165.2609637 -0.688028E-06 0.208E-03 0.39 4.9 T 6 -165.2609638 -0.802052E-07 0.118E-03 0.39 8.7 T 7 -165.2609638 -0.361516E-07 0.285E-04 0.39 35.9 T 8 -165.2609638 0.355345E-08 0.364E-04 0.39 28.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.031 sec * total energy : -163.3624007 Eh change -0.2302925E-04 Eh gradient norm : 0.0007288 Eh/α predicted -0.8830462E-05 ( -61.66%) displ. norm : 0.1344832 α lambda -0.1714479E-04 maximum displ.: 0.1008238 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -165.2608837 -0.165261E+03 0.196E-02 0.39 0.0 T 2 -165.2608598 0.239543E-04 0.389E-02 0.39 1.0 T 3 -165.2608842 -0.243809E-04 0.140E-02 0.39 1.0 T 4 -165.2608841 0.364566E-07 0.140E-02 0.39 1.0 T 5 -165.2608857 -0.153603E-05 0.200E-03 0.39 5.1 T 6 -165.2608858 -0.156432E-06 0.552E-04 0.39 18.6 T 7 -165.2608858 -0.917112E-09 0.334E-04 0.39 30.7 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.031 sec * total energy : -163.3624224 Eh change -0.2170841E-04 Eh gradient norm : 0.0005338 Eh/α predicted -0.8645162E-05 ( -60.18%) displ. norm : 0.1154705 α lambda -0.1345443E-04 maximum displ.: 0.0886301 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -165.2609626 -0.165261E+03 0.150E-02 0.39 0.0 T 2 -165.2609472 0.153961E-04 0.280E-02 0.39 1.0 T 3 -165.2609633 -0.160759E-04 0.108E-02 0.39 1.0 T 4 -165.2609570 0.622228E-05 0.144E-02 0.39 1.0 T 5 -165.2609637 -0.661657E-05 0.283E-03 0.39 3.6 T 6 -165.2609639 -0.246327E-06 0.556E-04 0.39 18.4 T 7 -165.2609639 -0.395445E-08 0.361E-04 0.39 28.4 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.030 sec * total energy : -163.3624401 Eh change -0.1766294E-04 Eh gradient norm : 0.0005859 Eh/α predicted -0.6769582E-05 ( -61.67%) displ. norm : 0.0940687 α lambda -0.1069143E-04 maximum displ.: 0.0740355 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -165.2610298 -0.165261E+03 0.117E-02 0.39 0.0 T 2 -165.2610192 0.106031E-04 0.241E-02 0.39 1.0 T 3 -165.2610303 -0.111007E-04 0.802E-03 0.39 1.3 T 4 -165.2610290 0.130510E-05 0.855E-03 0.39 1.2 T 5 -165.2610307 -0.163798E-05 0.162E-03 0.39 6.3 T 6 -165.2610307 -0.180319E-07 0.525E-04 0.39 19.5 T 7 -165.2610307 -0.791820E-08 0.280E-04 0.39 36.6 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.030 sec * total energy : -163.3624543 Eh change -0.1426378E-04 Eh gradient norm : 0.0008726 Eh/α predicted -0.5371119E-05 ( -62.34%) displ. norm : 0.0829830 α lambda -0.9524441E-05 maximum displ.: 0.0653086 α in ANC's #1, #4, #2, ... * RMSD in coord.: 0.3237858 α energy gain -0.7743202E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0001342478099785E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010133 0.010243 0.010491 0.010574 0.010678 0.010891 0.011121 0.011239 0.011347 0.011510 0.011813 Highest eigenvalues 2.101162 2.164035 2.167285 2.176838 2.184884 2.194625 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -165.2607395 -0.165261E+03 0.956E-03 0.39 0.0 T 2 -165.2607387 0.805405E-06 0.824E-03 0.39 1.2 T 3 -165.2607350 0.371478E-05 0.159E-02 0.39 1.0 T 4 -165.2607391 -0.415409E-05 0.609E-03 0.39 1.7 T 5 -165.2607396 -0.500525E-06 0.120E-03 0.39 8.5 T 6 -165.2607396 -0.160349E-07 0.556E-04 0.39 18.5 T 7 -165.2607397 -0.883963E-08 0.291E-04 0.39 35.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.030 sec * total energy : -163.3624668 Eh change -0.1253481E-04 Eh gradient norm : 0.0004823 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0290140 α lambda -0.2612202E-06 maximum displ.: 0.0257859 α in ANC's #1, #20, #21, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -165.2606997 -0.165261E+03 0.384E-03 0.39 0.0 T 2 -165.2606981 0.156684E-05 0.839E-03 0.39 1.2 T 3 -165.2606998 -0.168905E-05 0.276E-03 0.39 3.7 T 4 -165.2606997 0.132029E-06 0.262E-03 0.39 3.9 T 5 -165.2606998 -0.145446E-06 0.699E-04 0.39 14.7 T 6 -165.2606998 -0.107363E-07 0.259E-04 0.39 39.6 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.031 sec * total energy : -163.3624731 Eh change -0.6204364E-05 Eh gradient norm : 0.0003758 Eh/α predicted -0.2319095E-05 ( -62.62%) displ. norm : 0.0526183 α lambda -0.7571924E-05 maximum displ.: 0.0428425 α in ANC's #1, #20, #6, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -165.2606119 -0.165261E+03 0.101E-02 0.39 0.0 T 2 -165.2605958 0.161892E-04 0.306E-02 0.39 1.0 T 3 -165.2606131 -0.173526E-04 0.507E-03 0.39 2.0 T 4 -165.2606130 0.127818E-06 0.546E-03 0.39 1.9 T 5 -165.2606131 -0.135029E-06 0.147E-03 0.39 7.0 T 6 -165.2606132 -0.641989E-07 0.371E-04 0.39 27.6 T 7 -165.2606132 -0.996721E-09 0.155E-04 0.39 66.3 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -163.3624830 Eh change -0.9928779E-05 Eh gradient norm : 0.0004754 Eh/α predicted -0.3791846E-05 ( -61.81%) displ. norm : 0.0719181 α lambda -0.8393577E-05 maximum displ.: 0.0576359 α in ANC's #1, #20, #6, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -165.2605608 -0.165261E+03 0.122E-02 0.39 0.0 T 2 -165.2605358 0.250348E-04 0.370E-02 0.39 1.0 T 3 -165.2605627 -0.268858E-04 0.593E-03 0.39 1.7 T 4 -165.2605620 0.702213E-06 0.796E-03 0.39 1.3 T 5 -165.2605625 -0.480205E-06 0.296E-03 0.39 3.5 T 6 -165.2605628 -0.307376E-06 0.593E-04 0.39 17.3 T 7 -165.2605628 -0.839421E-08 0.230E-04 0.39 44.6 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.031 sec * total energy : -163.3624939 Eh change -0.1087563E-04 Eh gradient norm : 0.0004143 Eh/α predicted -0.4207080E-05 ( -61.32%) displ. norm : 0.0706920 α lambda -0.7000142E-05 maximum displ.: 0.0573449 α in ANC's #1, #20, #6, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -165.2605381 -0.165261E+03 0.115E-02 0.38 0.0 T 2 -165.2605211 0.170001E-04 0.323E-02 0.39 1.0 T 3 -165.2605393 -0.181443E-04 0.654E-03 0.38 1.6 T 4 -165.2605394 -0.135815E-06 0.575E-03 0.38 1.8 T 5 -165.2605394 -0.334876E-07 0.171E-03 0.38 6.0 T 6 -165.2605395 -0.632326E-07 0.550E-04 0.38 18.7 T 7 -165.2605395 -0.105294E-08 0.194E-04 0.38 52.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.031 sec * total energy : -163.3625032 Eh change -0.9371381E-05 Eh gradient norm : 0.0004182 Eh/α predicted -0.3520349E-05 ( -62.44%) displ. norm : 0.0621035 α lambda -0.6000461E-05 maximum displ.: 0.0505298 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -165.2605751 -0.165261E+03 0.740E-03 0.38 0.0 T 2 -165.2605710 0.401762E-05 0.157E-02 0.38 1.0 T 3 -165.2605753 -0.421599E-05 0.515E-03 0.38 2.0 T 4 -165.2605753 -0.716970E-07 0.491E-03 0.38 2.1 T 5 -165.2605754 -0.764677E-07 0.129E-03 0.38 8.0 T 6 -165.2605755 -0.528905E-07 0.367E-04 0.38 28.0 T 7 -165.2605755 -0.673225E-09 0.170E-04 0.38 60.5 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -163.3625114 Eh change -0.8213701E-05 Eh gradient norm : 0.0003704 Eh/α predicted -0.3005903E-05 ( -63.40%) displ. norm : 0.0585280 α lambda -0.5807391E-05 maximum displ.: 0.0477288 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -165.2606412 -0.165261E+03 0.627E-03 0.38 0.0 T 2 -165.2606405 0.635134E-06 0.883E-03 0.38 1.2 T 3 -165.2606409 -0.352603E-06 0.574E-03 0.38 1.8 T 4 -165.2606410 -0.103937E-06 0.491E-03 0.38 2.1 T 5 -165.2606413 -0.311424E-06 0.696E-04 0.38 14.7 T 6 -165.2606413 -0.192366E-07 0.294E-04 0.38 34.9 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.030 sec * total energy : -163.3625195 Eh change -0.8084525E-05 Eh gradient norm : 0.0002860 Eh/α predicted -0.2911146E-05 ( -63.99%) displ. norm : 0.0606799 α lambda -0.5902441E-05 maximum displ.: 0.0490404 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -165.2606695 -0.165261E+03 0.541E-03 0.38 0.0 T 2 -165.2606692 0.225336E-06 0.506E-03 0.38 2.0 T 3 -165.2606689 0.372957E-06 0.625E-03 0.38 1.6 T 4 -165.2606694 -0.546604E-06 0.458E-03 0.38 2.2 T 5 -165.2606696 -0.145740E-06 0.829E-04 0.38 12.4 T 6 -165.2606696 -0.154223E-07 0.337E-04 0.38 30.5 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.030 sec * total energy : -163.3625278 Eh change -0.8270390E-05 Eh gradient norm : 0.0002480 Eh/α predicted -0.2959002E-05 ( -64.22%) displ. norm : 0.0649198 α lambda -0.6049654E-05 maximum displ.: 0.0519769 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -165.2606867 -0.165261E+03 0.545E-03 0.38 0.0 T 2 -165.2606855 0.125494E-05 0.807E-03 0.38 1.3 T 3 -165.2606865 -0.101635E-05 0.579E-03 0.38 1.8 T 4 -165.2606867 -0.265340E-06 0.359E-03 0.38 2.9 T 5 -165.2606869 -0.130745E-06 0.889E-04 0.38 11.5 T 6 -165.2606869 -0.180059E-07 0.279E-04 0.38 36.7 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.031 sec * total energy : -163.3625362 Eh change -0.8437620E-05 Eh gradient norm : 0.0002644 Eh/α predicted -0.3034320E-05 ( -64.04%) displ. norm : 0.0673688 α lambda -0.5992049E-05 maximum displ.: 0.0535725 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -165.2606985 -0.165261E+03 0.532E-03 0.38 0.0 T 2 -165.2606974 0.111593E-05 0.807E-03 0.38 1.3 T 3 -165.2606983 -0.960741E-06 0.522E-03 0.38 2.0 T 4 -165.2606986 -0.240550E-06 0.385E-03 0.38 2.7 T 5 -165.2606986 -0.480498E-07 0.980E-04 0.38 10.5 T 6 -165.2606986 -0.392692E-07 0.275E-04 0.38 37.2 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.030 sec * total energy : -163.3625446 Eh change -0.8376382E-05 Eh gradient norm : 0.0002935 Eh/α predicted -0.3004566E-05 ( -64.13%) displ. norm : 0.0668239 α lambda -0.5772212E-05 maximum displ.: 0.0529420 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -165.2606713 -0.165261E+03 0.509E-03 0.38 0.0 T 2 -165.2606708 0.486027E-06 0.608E-03 0.38 1.7 T 3 -165.2606709 -0.106376E-06 0.571E-03 0.38 1.8 T 4 -165.2606713 -0.403291E-06 0.420E-03 0.38 2.4 T 5 -165.2606714 -0.598669E-07 0.810E-04 0.38 12.7 T 6 -165.2606714 -0.284276E-07 0.267E-04 0.38 38.5 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.031 sec * total energy : -163.3625528 Eh change -0.8171300E-05 Eh gradient norm : 0.0002880 Eh/α predicted -0.2894540E-05 ( -64.58%) displ. norm : 0.0652221 α lambda -0.5602110E-05 maximum displ.: 0.0518403 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -165.2606538 -0.165261E+03 0.502E-03 0.38 0.0 T 2 -165.2606537 0.516281E-07 0.403E-03 0.38 2.5 T 3 -165.2606534 0.342040E-06 0.535E-03 0.38 1.9 T 4 -165.2606535 -0.895386E-07 0.551E-03 0.38 1.9 T 5 -165.2606538 -0.361226E-06 0.644E-04 0.38 15.9 T 6 -165.2606538 -0.120537E-07 0.243E-04 0.38 42.3 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.030 sec * total energy : -163.3625608 Eh change -0.7980268E-05 Eh gradient norm : 0.0002712 Eh/α predicted -0.2809907E-05 ( -64.79%) displ. norm : 0.0644089 α lambda -0.5526920E-05 maximum displ.: 0.0514812 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -165.2606446 -0.165261E+03 0.513E-03 0.38 0.0 T 2 -165.2606439 0.688330E-06 0.672E-03 0.38 1.5 T 3 -165.2606443 -0.390245E-06 0.560E-03 0.38 1.8 T 4 -165.2606445 -0.127926E-06 0.361E-03 0.38 2.8 T 5 -165.2606447 -0.254928E-06 0.609E-04 0.38 16.8 T 6 -165.2606447 -0.132287E-07 0.500E-04 0.38 20.5 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.031 sec * total energy : -163.3625686 Eh change -0.7876214E-05 Eh gradient norm : 0.0002270 Eh/α predicted -0.2770308E-05 ( -64.83%) displ. norm : 0.0627509 α lambda -0.5338757E-05 maximum displ.: 0.0506488 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -165.2606301 -0.165261E+03 0.514E-03 0.38 0.0 T 2 -165.2606286 0.155703E-05 0.887E-03 0.38 1.2 T 3 -165.2606302 -0.156588E-05 0.423E-03 0.38 2.4 T 4 -165.2606293 0.863152E-06 0.480E-03 0.38 2.1 T 5 -165.2606303 -0.998187E-06 0.581E-04 0.38 17.7 T 6 -165.2606303 -0.239822E-09 0.451E-04 0.38 22.8 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.030 sec * total energy : -163.3625763 Eh change -0.7646519E-05 Eh gradient norm : 0.0002024 Eh/α predicted -0.2675072E-05 ( -65.02%) displ. norm : 0.0606349 α lambda -0.5108134E-05 maximum displ.: 0.0491982 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -165.2606261 -0.165261E+03 0.516E-03 0.38 0.0 T 2 -165.2606230 0.310353E-05 0.122E-02 0.38 1.0 T 3 -165.2606263 -0.333856E-05 0.293E-03 0.38 3.5 T 4 -165.2606250 0.132695E-05 0.557E-03 0.38 1.8 T 5 -165.2606263 -0.134266E-05 0.589E-04 0.38 17.4 T 6 -165.2606263 0.362331E-08 0.553E-04 0.38 18.5 T 7 -165.2606263 -0.117742E-07 0.166E-04 0.38 61.7 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -163.3625836 Eh change -0.7357617E-05 Eh gradient norm : 0.0002112 Eh/α predicted -0.2558958E-05 ( -65.22%) displ. norm : 0.0598518 α lambda -0.5027595E-05 maximum displ.: 0.0483634 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -165.2606275 -0.165261E+03 0.545E-03 0.38 0.0 T 2 -165.2606213 0.627160E-05 0.167E-02 0.38 1.0 T 3 -165.2606279 -0.667244E-05 0.275E-03 0.38 3.7 T 4 -165.2606270 0.892187E-06 0.509E-03 0.38 2.0 T 5 -165.2606280 -0.962828E-06 0.847E-04 0.38 12.1 T 6 -165.2606280 -0.921861E-08 0.710E-04 0.38 14.4 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.031 sec * total energy : -163.3625909 Eh change -0.7263711E-05 Eh gradient norm : 0.0001998 Eh/α predicted -0.2518943E-05 ( -65.32%) displ. norm : 0.0617907 α lambda -0.5172456E-05 maximum displ.: 0.0493310 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -165.2606494 -0.165261E+03 0.498E-03 0.38 0.0 T 2 -165.2606466 0.285668E-05 0.113E-02 0.38 1.0 T 3 -165.2606496 -0.308399E-05 0.322E-03 0.38 3.2 T 4 -165.2606489 0.701345E-06 0.457E-03 0.38 2.2 T 5 -165.2606497 -0.716457E-06 0.683E-04 0.38 15.0 T 6 -165.2606497 -0.936382E-09 0.686E-04 0.38 15.0 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.030 sec * total energy : -163.3625985 Eh change -0.7548533E-05 Eh gradient norm : 0.0002038 Eh/α predicted -0.2591626E-05 ( -65.67%) displ. norm : 0.0671408 α lambda -0.5591636E-05 maximum displ.: 0.0527632 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -165.2606632 -0.165261E+03 0.558E-03 0.38 0.0 T 2 -165.2606595 0.365215E-05 0.128E-02 0.38 1.0 T 3 -165.2606634 -0.394748E-05 0.361E-03 0.38 2.8 T 4 -165.2606627 0.707761E-06 0.475E-03 0.38 2.2 T 5 -165.2606635 -0.727917E-06 0.822E-04 0.38 12.5 T 6 -165.2606635 -0.389852E-08 0.738E-04 0.38 13.9 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.031 sec * total energy : -163.3626066 Eh change -0.8164601E-05 Eh gradient norm : 0.0002127 Eh/α predicted -0.2802256E-05 ( -65.68%) displ. norm : 0.0754075 α lambda -0.6230734E-05 maximum displ.: 0.0584999 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -165.2606816 -0.165261E+03 0.635E-03 0.38 0.0 T 2 -165.2606779 0.371395E-05 0.126E-02 0.38 1.0 T 3 -165.2606819 -0.400209E-05 0.478E-03 0.38 2.1 T 4 -165.2606808 0.110274E-05 0.573E-03 0.38 1.8 T 5 -165.2606819 -0.118261E-05 0.878E-04 0.38 11.7 T 6 -165.2606819 -0.168475E-08 0.893E-04 0.38 11.5 T 7 -165.2606820 -0.299998E-07 0.192E-04 0.38 53.3 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -163.3626157 Eh change -0.9040894E-05 Eh gradient norm : 0.0002170 Eh/α predicted -0.3124420E-05 ( -65.44%) displ. norm : 0.0834103 α lambda -0.6718537E-05 maximum displ.: 0.0642900 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -165.2606961 -0.165261E+03 0.740E-03 0.38 0.0 T 2 -165.2606900 0.602769E-05 0.161E-02 0.38 1.0 T 3 -165.2606966 -0.655686E-05 0.482E-03 0.38 2.1 T 4 -165.2606946 0.199956E-05 0.726E-03 0.38 1.4 T 5 -165.2606966 -0.203836E-05 0.115E-03 0.38 8.9 T 6 -165.2606966 -0.187128E-07 0.994E-04 0.38 10.3 T 7 -165.2606967 -0.367741E-07 0.279E-04 0.38 36.7 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -163.3626253 Eh change -0.9636777E-05 Eh gradient norm : 0.0002037 Eh/α predicted -0.3370576E-05 ( -65.02%) displ. norm : 0.0857161 α lambda -0.6629800E-05 maximum displ.: 0.0664525 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -165.2607255 -0.165261E+03 0.784E-03 0.38 0.0 T 2 -165.2607202 0.532752E-05 0.152E-02 0.38 1.0 T 3 -165.2607259 -0.574049E-05 0.575E-03 0.38 1.8 T 4 -165.2607235 0.243796E-05 0.788E-03 0.38 1.3 T 5 -165.2607261 -0.256283E-05 0.111E-03 0.38 9.2 T 6 -165.2607261 0.628756E-08 0.113E-03 0.38 9.1 T 7 -165.2607261 -0.482438E-07 0.307E-04 0.38 33.5 T 8 -165.2607261 -0.279286E-08 0.111E-04 0.38 92.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.030 sec * total energy : -163.3626348 Eh change -0.9492920E-05 Eh gradient norm : 0.0001878 Eh/α predicted -0.3326493E-05 ( -64.96%) displ. norm : 0.0790721 α lambda -0.5888317E-05 maximum displ.: 0.0622867 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -165.2607629 -0.165261E+03 0.706E-03 0.38 0.0 T 2 -165.2607612 0.164418E-05 0.857E-03 0.39 1.2 T 3 -165.2607619 -0.622747E-06 0.945E-03 0.38 1.1 T 4 -165.2607615 0.343664E-06 0.621E-03 0.38 1.7 T 5 -165.2607631 -0.162584E-05 0.899E-04 0.38 11.4 T 6 -165.2607631 0.861345E-08 0.936E-04 0.38 11.0 T 7 -165.2607632 -0.339346E-07 0.211E-04 0.38 48.6 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.030 sec * total energy : -163.3626432 Eh change -0.8447364E-05 Eh gradient norm : 0.0001793 Eh/α predicted -0.2952937E-05 ( -65.04%) displ. norm : 0.0660403 α lambda -0.4875402E-05 maximum displ.: 0.0534901 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -165.2607894 -0.165261E+03 0.605E-03 0.39 0.0 T 2 -165.2607874 0.197103E-05 0.958E-03 0.39 1.1 T 3 -165.2607893 -0.192346E-05 0.561E-03 0.38 1.8 T 4 -165.2607882 0.110777E-05 0.573E-03 0.39 1.8 T 5 -165.2607896 -0.138245E-05 0.721E-04 0.39 14.2 T 6 -165.2607896 0.264581E-08 0.716E-04 0.39 14.3 T 7 -165.2607896 -0.187725E-07 0.192E-04 0.39 53.5 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.030 sec * total energy : -163.3626503 Eh change -0.7066758E-05 Eh gradient norm : 0.0001734 Eh/α predicted -0.2443134E-05 ( -65.43%) displ. norm : 0.0527527 α lambda -0.4017086E-05 maximum displ.: 0.0441804 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -165.2608111 -0.165261E+03 0.485E-03 0.39 0.0 T 2 -165.2608102 0.872693E-06 0.654E-03 0.39 1.6 T 3 -165.2608108 -0.603231E-06 0.561E-03 0.39 1.8 T 4 -165.2608107 0.493424E-07 0.371E-03 0.39 2.8 T 5 -165.2608112 -0.441144E-06 0.509E-04 0.39 20.2 T 6 -165.2608112 0.119994E-08 0.523E-04 0.39 19.6 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.030 sec * total energy : -163.3626562 Eh change -0.5872104E-05 Eh gradient norm : 0.0001951 Eh/α predicted -0.2012225E-05 ( -65.73%) displ. norm : 0.0452305 α lambda -0.3727027E-05 maximum displ.: 0.0386032 α in ANC's #1, #2, #8, ... * RMSD in coord.: 0.1417008 α energy gain -0.2018632E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9950951138194615E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010125 0.010241 0.010512 0.010571 0.010681 0.010902 0.011131 0.011247 0.011376 0.011520 0.011803 Highest eigenvalues 2.100684 2.164185 2.167090 2.177197 2.184900 2.194315 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -165.2608361 -0.165261E+03 0.445E-03 0.39 0.0 T 2 -165.2608355 0.650652E-06 0.562E-03 0.39 1.8 T 3 -165.2608357 -0.264266E-06 0.573E-03 0.39 1.8 T 4 -165.2608360 -0.304797E-06 0.292E-03 0.39 3.5 T 5 -165.2608362 -0.166653E-06 0.412E-04 0.39 24.9 T 6 -165.2608362 0.165841E-09 0.349E-04 0.39 29.4 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.030 sec * total energy : -163.3626614 Eh change -0.5173668E-05 Eh gradient norm : 0.0002081 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0227309 α lambda -0.7463258E-07 maximum displ.: 0.0214999 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -165.2608107 -0.165261E+03 0.226E-03 0.39 0.0 T 2 -165.2608105 0.260049E-06 0.494E-03 0.39 2.1 T 3 -165.2608107 -0.258234E-06 0.153E-03 0.39 6.7 T 4 -165.2608107 -0.379760E-08 0.152E-03 0.39 6.7 T 5 -165.2608108 -0.233437E-07 0.295E-04 0.39 34.8 T 6 -165.2608108 -0.177374E-08 0.131E-04 0.39 78.2 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.030 sec * total energy : -163.3626648 Eh change -0.3475521E-05 Eh gradient norm : 0.0002012 Eh/α predicted -0.1226313E-05 ( -64.72%) displ. norm : 0.0298903 α lambda -0.2960709E-05 maximum displ.: 0.0260555 α in ANC's #1, #8, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0250943 Eh -15.7469 kcal/mol total RMSD : 0.7501898 a0 0.3970 Å total power (kW/mol): -0.9688991 (step) -8.6109 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.651 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.429 sec ( 5.612%) ANC generation ... 0 min, 0.024 sec ( 0.314%) coordinate transformation ... 0 min, 0.004 sec ( 0.056%) single point calculation ... 0 min, 7.097 sec ( 92.758%) optimization log ... 0 min, 0.021 sec ( 0.271%) hessian update ... 0 min, 0.003 sec ( 0.040%) rational function ... 0 min, 0.013 sec ( 0.165%) ================ final structure: ================ 95 xtb: 6.5.1 (b24c23e) N -1.16302596336181 1.00794945179359 5.40542777742523 Mo -2.65018220420286 2.19780339387344 5.82289383294993 N -4.14646214880806 0.98499072257585 5.89345349198059 C -4.23393879507735 -0.13835764377912 6.80784499472485 C -2.87206411069092 -0.34948002457138 7.45486605785979 N -2.23148871172932 0.96928299032762 7.63203753487206 C -0.77669653587033 0.80158605430107 7.75108152944566 C -0.27034615261035 0.40352756241167 6.37032616029049 C -2.76481505833797 1.62442694493849 8.83958181693174 C -2.57556988024675 3.12498338941392 8.66093731254872 N -2.94516220730691 3.39255335349357 7.28775367302652 H 0.75787822130878 0.76261119636512 6.21522739307996 H -0.25174808846963 -0.69035247335555 6.24102857980064 H -0.33941277259625 1.76204320122646 8.04174043641017 H -0.52800234673708 0.04690818183744 8.50647767406345 H -3.22342388386977 3.66283720505189 9.36073162240959 H -1.53933185895019 3.43822569937421 8.85904439130692 H -3.83809996998851 1.42675096147186 8.89588019479008 H -2.27595149234635 1.24123754876036 9.74176700971839 H -4.54524731890046 -1.05309488957939 6.28180430176150 H -4.99786873908518 0.07591794906728 7.56921917541856 H -2.25720556564285 -0.96706324005844 6.79828289407918 H -2.96372726301948 -0.86141293484842 8.41883902407523 C -7.36113236938323 0.90002775805823 0.49290131911235 C -7.07071573429728 -0.08738468485587 1.57504891703229 O -7.91751993182319 -0.84290556096692 2.01247937324012 C -5.68390437376261 -0.13875553202680 2.13201656905968 C -5.32325424389105 -1.30389090975663 2.78888077546335 C -4.07162553549173 -1.48439909925952 3.37487089830051 O -3.83173877732368 -2.65076072390593 3.98303143391240 C -3.13181131073961 -0.42527520488201 3.33047827457604 C -1.81113680553709 -0.62795360804929 3.92822439437917 O -1.48455035116934 -1.69979330436432 4.44648807596383 C -0.85084293433515 0.54109651636391 4.06489406633718 C -3.50430711252032 0.75610115555908 2.66705084639460 C -4.74222803155760 0.91335097851714 2.06423135539808 O -5.07377263244088 2.07301304657340 1.45722518438456 C -8.39976291166368 9.43746386795421 4.08906051538377 C -7.97719992470579 8.20501454505775 3.34766619273498 O -8.41743685278170 7.97612126562580 2.21701538050318 C -7.02707646595965 7.29059214381417 3.98571379296510 C -6.52004164972132 7.51782031740197 5.27195008865661 C -5.62200515654684 6.66254789503546 5.87624522494424 O -5.14402743556955 6.90134671140194 7.11716655949449 C -5.18444220187028 5.50098396064647 5.18423624897600 C -4.29862787514310 4.53430874738706 5.75173126690743 O -3.94510130101950 3.50347012538012 5.09778941560116 C -3.69114529971331 4.61396451220027 7.11187331618990 C -5.69249159983379 5.27311846206124 3.89393557895175 C -6.59552218276198 6.12945604504438 3.29296317947611 O -7.04116394222024 5.81795843138164 2.06594458236919 C -11.34377047476180 5.13361785363487 3.01999071609956 C -10.29045259206241 5.62836703586213 3.97625399311108 O -10.29164039928917 6.77333242579391 4.38380915512361 C -9.26076248283342 4.66989526823389 4.46880212340492 C -8.79388822708954 4.90978631124960 5.75616814566519 C -7.83129238748999 4.11381713082422 6.36408440348032 O -7.43595331994272 4.42833586095138 7.60395798403305 C -7.28959714758231 3.02639714113243 5.63839073339815 C -6.17530653931934 2.27066921136233 6.20927435290179 O -5.76337633326355 2.46445073297071 7.35014021009949 C -5.44393288407998 1.27322105021103 5.32625392147411 C -7.76864218338360 2.78179797094267 4.34995306309214 C -8.72974626619014 3.58100203755984 3.74827576827677 O -9.04454837317299 3.26742448445133 2.47623832070501 H -7.45857807249097 1.88950531743254 0.93858656381595 H -8.30070665274341 0.64050386479612 0.01150611157315 H -6.55497847350890 0.93732159660947 -0.23332211533315 H -6.04007578429709 -2.10907446047157 2.84908705220140 H -2.89489986138945 -2.64978139459767 4.29723503762282 H 0.17903280403922 0.17034308648233 4.00196656399611 H -0.99653261406079 1.31634394326497 3.31517543775023 H -2.80934590569289 1.58285745903532 2.59419287635583 H -4.33808375859024 2.70083592469033 1.48496879221647 H -8.96440266528916 9.14552537707003 4.97208528813009 H -7.53782059345878 10.02784586843824 4.38908199048041 H -9.04263420698552 10.03285970880555 3.44537522430641 H -6.85043813914099 8.38670751528914 5.81939963865383 H -5.56052245153625 7.69311888634950 7.48708449835885 H -3.06391244795619 5.51796631784851 7.18437931560739 H -4.46731705430095 4.70993161570557 7.88372418914187 H -5.38449289828441 4.39086876178466 3.35677114109355 H -7.64984978265599 6.54745715937591 1.78477705899994 H -11.06199412154461 5.39710386421691 1.99884949856213 H -11.51334527740061 4.06380801522949 3.10538217501001 H -12.27052597859608 5.66705848149302 3.22687067229338 H -9.19945065396722 5.74339222801366 6.30839829995963 H -6.76018770776305 3.76444302539637 7.88189524609942 H -5.32809305308949 1.70532005925649 4.33132481372314 H -6.05992483743005 0.36828697087614 5.23087652161987 H -7.40177878124473 1.95309982357269 3.76828816404773 H -9.64035429127088 3.91671851774892 2.08217082465716 N -1.61033100910010 3.36354827214074 4.65185831231905 H -0.65583758316960 3.24208617873043 4.32091316677730 H -1.94311574597115 4.23697804214210 4.24382204276093 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9498 N1-C8=1.4468 N1-C34=1.4534 Mo2-N1=1.9498 Mo2-N3=1.9274 Mo2-N6=2.2266 Mo2-N11=1.9132 Mo2-C46=2.8604 Mo2-O47=1.9767 Mo2-N93=1.9523 N3-Mo2=1.9274 N3-C4=1.4511 N3-C62=1.4451 C4-N3=1.4511 C4-C5=1.5225 C4-H20=1.1002 C4-H21=1.0996 C5-C4=1.5225 C5-N6=1.4768 C5-H22=1.0911 C5-H23=1.0953 N6-Mo2=2.2266 N6-C5=1.4768 N6-C7=1.4693 N6-C9=1.4737 C7-N6=1.4693 C7-C8=1.5236 C7-H14=1.0946 C7-H15=1.0964 C8-N1=1.4468 C8-C7=1.5236 C8-H12=1.1001 C8-H13=1.1017 C9-N6=1.4737 C9-C10=1.5230 C9-H18=1.0928 C9-H19=1.0953 C10-C9=1.5230 C10-N11=1.4470 C10-H16=1.0949 C10-H17=1.1005 N11-Mo2=1.9132 N11-C10=1.4470 N11-C48=1.4420 H12-C8=1.1001 H13-C8=1.1017 H14-C7=1.0946 H15-C7=1.0964 H16-C10=1.0949 H17-C10=1.1005 H18-C9=1.0928 H19-C9=1.0953 H20-C4=1.1002 H21-C4=1.0996 H22-C5=1.0911 H23-C5=1.0953 C24-C25=1.4934 C24-H66=1.0896 C24-H67=1.0871 C24-H68=1.0857 C25-C24=1.4934 C25-O26=1.2162 C25-C27=1.4954 O26-C25=1.2162 C27-C25=1.4954 C27-C28=1.3853 C27-C36=1.4136 C28-C27=1.3853 C28-C29=1.3938 C28-H69=1.0797 C29-C28=1.3938 C29-O30=1.3371 C29-C31=1.4167 O30-C29=1.3371 O30-H70=0.9881 C31-C29=1.4167 C31-C32=1.4637 C31-C35=1.4052 C32-C31=1.4637 C32-O33=1.2345 C32-C34=1.5191 O33-C32=1.2345 C34-N1=1.4534 C34-C32=1.5191 C34-H71=1.0964 C34-H72=1.0883 C35-C31=1.4052 C35-C36=1.3858 C35-H73=1.0825 C36-C27=1.4136 C36-C35=1.3858 C36-O37=1.3503 O37-C36=1.3503 O37-H74=0.9676 C38-C39=1.4991 C38-H75=1.0880 C38-H76=1.0870 C38-H77=1.0872 C39-C38=1.4991 C39-O40=1.2347 C39-C41=1.4649 O40-C39=1.2347 C41-C39=1.4649 C41-C42=1.4011 C41-C50=1.4193 C42-C41=1.4011 C42-C43=1.3795 C42-H78=1.0788 C43-C42=1.3795 C43-O44=1.3511 C43-C45=1.4211 O44-C43=1.3511 O44-H79=0.9681 C45-C43=1.4211 C45-C46=1.4287 C45-C49=1.4053 C46-Mo2=2.8604 C46-C45=1.4287 C46-O47=1.2709 C46-C48=1.4918 O47-Mo2=1.9767 O47-C46=1.2709 C48-N11=1.4420 C48-C46=1.4918 C48-H80=1.1027 C48-H81=1.0988 C49-C45=1.4053 C49-C50=1.3820 C49-H82=1.0779 C50-C41=1.4193 C50-C49=1.3820 C50-O51=1.3421 O51-C50=1.3421 O51-H83=0.9908 C52-C53=1.5062 C52-H84=1.0916 C52-H85=1.0865 C52-H86=1.0891 C53-C52=1.5062 C53-O54=1.2153 C53-C55=1.4905 O54-C53=1.2153 C55-C53=1.4905 C55-C56=1.3903 C55-C64=1.4095 C56-C55=1.3903 C56-C57=1.3891 C56-H87=1.0790 C57-C56=1.3891 C57-O58=1.3388 C57-C59=1.4151 O58-C57=1.3388 O58-H88=0.9872 C59-C57=1.4151 C59-C60=1.4624 C59-C63=1.3962 C60-C59=1.4624 C60-O61=1.2283 C60-C62=1.5197 O61-C60=1.2283 C62-N3=1.4451 C62-C60=1.5197 C62-H89=1.0909 C62-H90=1.0988 C63-C59=1.3962 C63-C64=1.3873 C63-H91=1.0769 C64-C55=1.4095 C64-C63=1.3873 C64-O65=1.3474 O65-C64=1.3474 O65-H92=0.9653 H66-C24=1.0896 H67-C24=1.0871 H68-C24=1.0857 H69-C28=1.0797 H70-O30=0.9881 H71-C34=1.0964 H72-C34=1.0883 H73-C35=1.0825 H74-O37=0.9676 H75-C38=1.0880 H76-C38=1.0870 H77-C38=1.0872 H78-C42=1.0788 H79-O44=0.9681 H80-C48=1.1027 H81-C48=1.0988 H82-C49=1.0779 H83-O51=0.9908 H84-C52=1.0916 H85-C52=1.0865 H86-C52=1.0891 H87-C56=1.0790 H88-O58=0.9872 H89-C62=1.0909 H90-C62=1.0988 H91-C63=1.0769 H92-O65=0.9653 N93-Mo2=1.9523 N93-H94=1.0175 N93-H95=1.0199 H94-N93=1.0175 H95-N93=1.0199 C H Rav=1.0911 sigma=0.0074 Rmin=1.0769 Rmax=1.1027 33 C C Rav=1.4424 sigma=0.0511 Rmin=1.3795 Rmax=1.5236 33 N H Rav=1.0187 sigma=0.0012 Rmin=1.0175 Rmax=1.0199 2 N C Rav=1.4561 sigma=0.0126 Rmin=1.4420 Rmax=1.4768 9 O H Rav=0.9779 sigma=0.0110 Rmin=0.9653 Rmax=0.9908 6 O C Rav=1.2889 sigma=0.0572 Rmin=1.2153 Rmax=1.3511 12 Mo C Rav=2.8604 sigma=0.0000 Rmin=2.8604 Rmax=2.8604 1 Mo N Rav=1.9938 sigma=0.1173 Rmin=1.9132 Rmax=2.2266 5 Mo O Rav=1.9767 sigma=0.0000 Rmin=1.9767 Rmax=1.9767 1 selected bond angles (degree) -------------------- C8-N1-Mo2=125.64 C34-N1-Mo2=123.87 C34-N1-C8=110.39 N3-Mo2-N1=102.47 N6-Mo2-N1= 72.17 N6-Mo2-N3= 76.65 N11-Mo2-N1=131.50 N11-Mo2-N3=104.20 N11-Mo2-N6= 75.61 C46-Mo2-N1=158.86 C46-Mo2-N3= 93.87 C46-Mo2-N6=125.40 C46-Mo2-N11= 54.56 O47-Mo2-N1=145.51 O47-Mo2-N3= 85.44 O47-Mo2-N6=141.78 O47-Mo2-N11= 76.55 O47-Mo2-C46= 22.15 N93-Mo2-N1= 80.20 N93-Mo2-N3=144.21 N93-Mo2-N6=135.78 N93-Mo2-N11= 99.70 N93-Mo2-C46= 78.71 N93-Mo2-O47= 74.60 C4-N3-Mo2=123.85 C62-N3-Mo2=123.86 C62-N3-C4=110.34 C5-C4-N3=108.74 H20-C4-N3=111.06 H20-C4-C5=109.94 H21-C4-N3=109.11 H21-C4-C5=110.74 H21-C4-H20=107.25 N6-C5-C4=108.37 H22-C5-C4=109.08 H22-C5-N6=109.46 H23-C5-C4=111.34 H23-C5-N6=110.37 H23-C5-H22=108.19 C5-N6-Mo2=108.28 C7-N6-Mo2=108.36 C7-N6-C5=109.71 C9-N6-Mo2=110.64 C9-N6-C5=109.77 C9-N6-C7=110.04 C8-C7-N6=106.59 H14-C7-N6=108.48 H14-C7-C8=109.70 H15-C7-N6=111.04 H15-C7-C8=111.67 H15-C7-H14=109.29 C7-C8-N1=106.87 H12-C8-N1=110.26 H12-C8-C7=110.68 H13-C8-N1=110.30 H13-C8-C7=111.80 H13-C8-H12=106.96 C10-C9-N6=107.27 H18-C9-N6=108.50 H18-C9-C10=107.84 H19-C9-N6=110.97 H19-C9-C10=112.70 H19-C9-H18=109.43 N11-C10-C9=105.18 H16-C10-C9=109.60 H16-C10-N11=111.38 H17-C10-C9=112.11 H17-C10-N11=111.02 H17-C10-H16=107.59 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=265.24 N3-Mo2-N1-C34= 81.35 N6-Mo2-N1-C8=336.60 N6-Mo2-N1-C34=152.71 N11-Mo2-N1-C8= 27.32 N11-Mo2-N1-C34=203.42 C46-Mo2-N1-C8=125.43 C46-Mo2-N1-C34=301.54 O47-Mo2-N1-C8=164.98 O47-Mo2-N1-C34=341.09 N93-Mo2-N1-C8=121.64 N93-Mo2-N1-C34=297.75 C4-N3-Mo2-N1= 59.48 C4-N3-Mo2-N6=351.49 C4-N3-Mo2-N11=280.37 C4-N3-Mo2-C46=225.99 C4-N3-Mo2-O47=205.49 C4-N3-Mo2-N93=149.97 C62-N3-Mo2-N1=222.04 C62-N3-Mo2-N6=154.05 C62-N3-Mo2-N11= 82.93 C62-N3-Mo2-C46= 28.55 C62-N3-Mo2-O47= 8.05 C62-N3-Mo2-N93=312.53 C5-C4-N3-Mo2=348.44 C5-C4-N3-C62=183.83 H20-C4-N3-Mo2=227.34 H20-C4-N3-C62= 62.73 H21-C4-N3-Mo2=109.33 H21-C4-N3-C62=304.72 N6-C5-C4-N3= 34.23 N6-C5-C4-H20=156.02 N6-C5-C4-H21=274.35 H22-C5-C4-N3=275.13 H22-C5-C4-H20= 36.91 H22-C5-C4-H21=155.25 H23-C5-C4-N3=155.80 H23-C5-C4-H20=277.59 H23-C5-C4-H21= 35.92 C5-N6-Mo2-N1=279.15 C5-N6-Mo2-N3= 27.18 C5-N6-Mo2-N11=135.91 C5-N6-Mo2-C46=112.39 C5-N6-Mo2-O47= 91.49 C5-N6-Mo2-N93=225.09 C7-N6-Mo2-N1= 38.09 C7-N6-Mo2-N3=146.12 C7-N6-Mo2-N11=254.85 C7-N6-Mo2-C46=231.33 C7-N6-Mo2-O47=210.43 C7-N6-Mo2-N93=344.04 C9-N6-Mo2-N1=158.81 C9-N6-Mo2-N3=266.84 C9-N6-Mo2-N11= 15.57 C9-N6-Mo2-C46=352.05 C9-N6-Mo2-O47=331.15 C9-N6-Mo2-N93=104.75 Mo2-N6-C5-C4=319.86 Mo2-N6-C5-H22= 78.72 Mo2-N6-C5-H23=197.69 C7-N6-C5-C4=201.78 C7-N6-C5-H22=320.63 C7-N6-C5-H23= 79.61 C9-N6-C5-C4= 80.74 C9-N6-C5-H22=199.59 C9-N6-C5-H23=318.57 C8-C7-N6-Mo2=312.94 C8-C7-N6-C5= 70.97 C8-C7-N6-C9=191.85 H14-C7-N6-Mo2= 71.00 H14-C7-N6-C5=189.03 H14-C7-N6-C9=309.91 H15-C7-N6-Mo2=191.12 H15-C7-N6-C5=309.15 H15-C7-N6-C9= 70.03 C7-C8-N1-Mo2= 3.69 C7-C8-N1-C34=187.14 H12-C8-N1-Mo2=243.34 H12-C8-N1-C34= 66.79 H13-C8-N1-Mo2=125.42 H13-C8-N1-C34=308.87 N1-C8-C7-N6= 29.85 N1-C8-C7-H14=272.60 N1-C8-C7-H15=151.27 H12-C8-C7-N6=149.93 H12-C8-C7-H14= 32.68 H12-C8-C7-H15=271.35 H13-C8-C7-N6=269.07 H13-C8-C7-H14=151.81 H13-C8-C7-H15= 30.49 C10-C9-N6-Mo2=323.70 C10-C9-N6-C5=204.26 C10-C9-N6-C7= 83.42 H18-C9-N6-Mo2= 79.95 H18-C9-N6-C5=320.51 H18-C9-N6-C7=199.67 H19-C9-N6-Mo2=200.21 H19-C9-N6-C5= 80.76 H19-C9-N6-C7=319.92 N11-C10-C9-N6= 42.39 N11-C10-C9-H18=285.71 N11-C10-C9-H19=164.82 H16-C10-C9-N6=162.23 H16-C10-C9-H18= 45.55 H16-C10-C9-H19=284.66 H17-C10-C9-N6=281.64 H17-C10-C9-H18=164.95 H17-C10-C9-H19= 44.07 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 263 : : # atomic orbitals 262 : : # shells 150 : : # electrons 287 : : 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 -165.2608108 -0.165261E+03 0.445E-05 0.39 0.0 T 2 -165.2608108 0.136879E-09 0.107E-04 0.39 95.7 T 3 -165.2608108 -0.164192E-09 0.328E-05 0.39 313.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7688437 -20.9213 ... ... ... ... 138 2.0000 -0.4119639 -11.2101 139 2.0000 -0.4097524 -11.1499 140 2.0000 -0.4069686 -11.0742 141 2.0000 -0.4033840 -10.9766 142 2.0000 -0.4001334 -10.8882 143 2.0000 -0.3795259 -10.3274 144 0.9994 -0.3470640 -9.4441 (HOMO) 145 0.0006 -0.3328776 -9.0581 (LUMO) 146 0.0000 -0.3280757 -8.9274 147 0.0000 -0.3269111 -8.8957 148 -0.2837442 -7.7211 149 -0.2799443 -7.6177 ... ... ... 262 1.7474454 47.5504 ------------------------------------------------------------- HL-Gap 0.0141864 Eh 0.3860 eV Fermi-level -0.3516348 Eh -9.5685 eV SCC (total) 0 d, 0 h, 0 min, 0.071 sec SCC setup ... 0 min, 0.002 sec ( 2.263%) Dispersion ... 0 min, 0.002 sec ( 2.116%) classical contributions ... 0 min, 0.000 sec ( 0.169%) integral evaluation ... 0 min, 0.008 sec ( 10.625%) iterations ... 0 min, 0.028 sec ( 39.694%) molecular gradient ... 0 min, 0.031 sec ( 43.757%) printout ... 0 min, 0.001 sec ( 1.333%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -163.362664826532 Eh :: :: total w/o Gsasa/hb -163.328154244726 Eh :: :: gradient norm 0.000201645619 Eh/a0 :: :: HOMO-LUMO gap 0.386031574446 eV :: ::.................................................:: :: SCC energy -165.260810757899 Eh :: :: -> isotropic ES 0.397992225365 Eh :: :: -> anisotropic ES -0.005249938429 Eh :: :: -> anisotropic XC 0.036848181631 Eh :: :: -> dispersion -0.154467960196 Eh :: :: -> Gsolv -0.097490533869 Eh :: :: -> Gelec -0.062979952063 Eh :: :: -> Gsasa -0.039034461678 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.889282805223 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999973 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00020 estimated CPU time 45.79 min estimated wall time 3.83 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.79 15.82 22.24 25.18 28.94 35.17 eigval : 38.35 46.47 50.50 52.94 57.49 64.22 eigval : 69.88 74.26 77.01 83.33 92.47 95.80 eigval : 98.53 102.00 112.22 131.77 141.06 152.18 eigval : 156.02 158.38 162.71 176.39 178.68 180.80 eigval : 186.42 188.20 191.14 197.22 199.30 205.92 eigval : 209.69 226.05 235.90 239.07 243.18 249.42 eigval : 275.86 280.02 288.88 295.68 299.04 316.95 eigval : 323.20 330.73 331.92 339.06 340.85 350.48 eigval : 360.23 362.02 368.25 373.28 374.87 385.90 eigval : 387.51 390.37 395.09 399.33 402.94 403.21 eigval : 404.70 407.96 412.95 430.36 436.83 443.68 eigval : 453.36 455.81 456.62 459.25 461.03 469.46 eigval : 474.59 479.90 485.58 492.58 499.43 504.04 eigval : 513.03 522.04 535.04 543.00 547.25 558.27 eigval : 566.98 572.21 591.68 594.64 606.41 616.19 eigval : 622.99 626.14 629.95 640.36 642.37 648.09 eigval : 658.58 659.18 681.06 684.13 685.46 696.72 eigval : 704.39 709.70 712.69 716.00 726.02 737.40 eigval : 763.46 776.56 777.56 781.18 801.12 834.86 eigval : 835.12 841.26 848.89 851.84 854.13 867.01 eigval : 873.43 874.75 887.90 901.54 924.51 942.98 eigval : 961.12 965.39 974.03 976.42 979.30 983.95 eigval : 986.11 994.39 1000.46 1006.96 1007.90 1013.15 eigval : 1034.98 1041.49 1049.08 1052.18 1066.71 1069.82 eigval : 1080.19 1087.64 1094.34 1098.98 1101.24 1107.80 eigval : 1116.64 1124.83 1129.42 1130.33 1132.70 1134.70 eigval : 1154.88 1158.59 1168.71 1172.26 1177.17 1183.02 eigval : 1184.20 1186.48 1188.84 1198.90 1203.49 1207.10 eigval : 1209.45 1216.37 1219.36 1223.41 1228.04 1232.20 eigval : 1238.45 1240.49 1243.58 1250.36 1250.72 1264.80 eigval : 1265.67 1279.68 1284.45 1302.66 1310.28 1318.72 eigval : 1319.07 1327.97 1331.87 1337.66 1341.07 1347.47 eigval : 1350.18 1351.07 1355.92 1360.54 1361.54 1363.62 eigval : 1378.26 1399.07 1404.84 1411.16 1424.45 1425.50 eigval : 1427.54 1436.36 1437.91 1440.76 1442.37 1443.94 eigval : 1447.02 1449.23 1453.03 1454.09 1457.09 1465.67 eigval : 1466.84 1475.05 1486.17 1487.08 1510.84 1518.31 eigval : 1528.49 1564.50 1568.94 1583.22 1591.75 1600.91 eigval : 1608.38 1636.60 1684.75 1686.88 2829.11 2850.06 eigval : 2857.78 2858.62 2883.00 2885.54 2887.20 2890.38 eigval : 2926.60 2929.72 2935.37 2940.27 2942.35 2951.38 eigval : 2974.65 2982.51 2982.82 2987.63 2988.70 3000.30 eigval : 3015.07 3027.73 3031.37 3033.29 3043.51 3043.59 eigval : 3048.86 3051.89 3053.57 3058.00 3066.26 3104.02 eigval : 3105.21 3107.67 3115.41 3129.96 3332.60 3366.01 eigval : 3467.35 3469.55 3500.11 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7688436 -20.9213 ... ... ... ... 132 2.0000 -0.4440372 -12.0829 133 2.0000 -0.4384822 -11.9317 134 2.0000 -0.4262888 -11.5999 135 2.0000 -0.4230397 -11.5115 136 2.0000 -0.4156705 -11.3110 137 2.0000 -0.4149738 -11.2920 138 2.0000 -0.4119639 -11.2101 139 2.0000 -0.4097524 -11.1499 140 2.0000 -0.4069687 -11.0742 141 2.0000 -0.4033840 -10.9766 142 2.0000 -0.4001332 -10.8882 143 2.0000 -0.3795257 -10.3274 144 0.9994 -0.3470638 -9.4441 (HOMO) 145 0.0006 -0.3328775 -9.0581 (LUMO) 146 0.0000 -0.3280757 -8.9274 147 0.0000 -0.3269111 -8.8957 148 -0.2837441 -7.7211 149 -0.2799443 -7.6177 150 -0.2755533 -7.4982 151 -0.2671774 -7.2703 152 -0.2546631 -6.9297 153 -0.2480113 -6.7487 154 -0.2451570 -6.6711 155 -0.2421118 -6.5882 ... ... ... 262 1.7474457 47.5504 ------------------------------------------------------------- HL-Gap 0.0141863 Eh 0.3860 eV Fermi-level -0.3516347 Eh -9.5685 eV # Z covCN q C6AA α(0) 1 7 N 2.702 -0.253 26.571 7.656 2 42 Mo 5.875 0.670 353.513 38.671 3 7 N 2.678 -0.278 27.177 7.743 4 6 C 3.838 0.010 20.390 6.424 5 6 C 3.822 -0.026 21.013 6.523 6 7 N 3.536 -0.097 23.130 7.143 7 6 C 3.827 -0.026 21.017 6.523 8 6 C 3.817 0.003 20.513 6.446 9 6 C 3.812 -0.028 21.059 6.532 10 6 C 3.832 -0.006 20.661 6.467 11 7 N 2.695 -0.220 25.799 7.544 12 1 H 0.923 0.079 1.987 2.204 13 1 H 0.923 0.083 1.947 2.182 14 1 H 0.924 0.103 1.762 2.076 15 1 H 0.924 0.096 1.821 2.110 16 1 H 0.924 0.087 1.909 2.161 17 1 H 0.923 0.074 2.043 2.235 18 1 H 0.924 0.111 1.690 2.033 19 1 H 0.924 0.093 1.846 2.125 20 1 H 0.923 0.056 2.247 2.344 21 1 H 0.923 0.069 2.102 2.267 22 1 H 0.924 0.091 1.868 2.138 23 1 H 0.924 0.090 1.876 2.142 24 6 C 3.754 -0.149 23.446 6.905 25 6 C 2.819 0.246 22.885 7.838 26 8 O 0.858 -0.404 21.757 6.254 27 6 C 2.964 -0.026 28.644 8.779 28 6 C 2.924 -0.047 29.162 8.856 29 6 C 2.843 0.162 24.505 8.113 30 8 O 1.658 -0.389 20.642 6.133 31 6 C 2.962 -0.046 29.152 8.856 32 6 C 2.843 0.226 23.261 7.904 33 8 O 0.858 -0.421 22.114 6.305 34 6 C 3.825 -0.013 20.782 6.487 35 6 C 2.916 -0.073 29.812 8.954 36 6 C 2.839 0.145 24.833 8.167 37 8 O 1.660 -0.372 20.304 6.083 38 6 C 3.754 -0.140 23.253 6.876 39 6 C 2.819 0.239 23.013 7.860 40 8 O 0.858 -0.447 22.639 6.379 41 6 C 2.965 -0.049 29.215 8.866 42 6 C 2.916 -0.072 29.790 8.950 43 6 C 2.840 0.140 24.936 8.184 44 8 O 1.659 -0.375 20.376 6.094 45 6 C 2.964 -0.026 28.654 8.780 46 6 C 3.028 0.196 23.817 8.005 47 8 O 1.653 -0.348 19.879 6.019 48 6 C 3.872 -0.011 20.730 6.474 49 6 C 2.923 -0.065 29.618 8.925 50 6 C 2.841 0.152 24.703 8.145 51 8 O 1.657 -0.405 20.940 6.177 52 6 C 3.752 -0.148 23.414 6.900 53 6 C 2.821 0.242 22.962 7.852 54 8 O 0.858 -0.400 21.687 6.244 55 6 C 2.965 -0.042 29.051 8.841 56 6 C 2.927 -0.051 29.259 8.871 57 6 C 2.843 0.154 24.656 8.138 58 8 O 1.658 -0.391 20.679 6.139 59 6 C 2.965 -0.053 29.314 8.881 60 6 C 2.823 0.227 23.228 7.897 61 8 O 0.858 -0.385 21.375 6.199 62 6 C 3.841 -0.006 20.651 6.465 63 6 C 2.921 -0.056 29.394 8.891 64 6 C 2.839 0.150 24.743 8.152 65 8 O 1.661 -0.377 20.412 6.099 66 1 H 0.925 0.116 1.644 2.005 67 1 H 0.925 0.071 2.077 2.254 68 1 H 0.925 0.083 1.945 2.181 69 1 H 0.926 0.085 1.929 2.172 70 1 H 0.802 0.353 0.583 1.199 71 1 H 0.924 0.077 2.012 2.218 72 1 H 0.925 0.074 2.037 2.232 73 1 H 0.925 0.081 1.968 2.194 74 1 H 0.805 0.328 0.642 1.258 75 1 H 0.925 0.091 1.870 2.138 76 1 H 0.925 0.079 1.990 2.206 77 1 H 0.925 0.067 2.115 2.275 78 1 H 0.926 0.076 2.016 2.220 79 1 H 0.805 0.335 0.625 1.241 80 1 H 0.923 0.107 1.723 2.053 81 1 H 0.923 0.114 1.665 2.018 82 1 H 0.926 0.084 1.938 2.177 83 1 H 0.802 0.344 0.602 1.219 84 1 H 0.924 0.089 1.888 2.149 85 1 H 0.925 0.079 1.986 2.204 86 1 H 0.925 0.083 1.946 2.181 87 1 H 0.926 0.077 2.007 2.215 88 1 H 0.802 0.355 0.576 1.193 89 1 H 0.924 0.086 1.920 2.167 90 1 H 0.923 0.071 2.079 2.255 91 1 H 0.926 0.077 2.008 2.216 92 1 H 0.805 0.333 0.630 1.247 93 7 N 2.573 -0.423 31.037 8.274 94 1 H 0.860 0.165 1.304 1.789 95 1 H 0.861 0.168 1.285 1.776 Mol. C6AA /au·bohr⁶ : 109207.217766 Mol. C8AA /au·bohr⁸ : 2923713.306766 Mol. α(0) /au : 515.546052 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 3.294 -- 2 Mo 1.017 8 C 1.008 34 C 0.986 2 42 Mo 6.699 -- 11 N 1.149 93 N 1.135 1 N 1.017 3 N 1.016 47 O 0.651 6 N 0.522 3 7 N 3.312 -- 2 Mo 1.016 62 C 1.012 4 C 0.997 4 6 C 3.977 -- 3 N 0.997 5 C 0.993 20 H 0.955 21 H 0.948 5 6 C 3.957 -- 4 C 0.993 23 H 0.961 6 N 0.957 22 H 0.947 6 7 N 3.545 -- 7 C 0.965 9 C 0.958 5 C 0.957 2 Mo 0.522 7 6 C 3.958 -- 8 C 0.990 6 N 0.965 15 H 0.959 14 H 0.940 8 6 C 3.975 -- 1 N 1.008 7 C 0.990 12 H 0.943 13 H 0.938 9 6 C 3.952 -- 10 C 0.989 19 H 0.959 6 N 0.958 18 H 0.947 10 6 C 3.974 -- 11 N 0.996 9 C 0.989 16 H 0.956 17 H 0.941 11 7 N 3.400 -- 2 Mo 1.149 48 C 1.006 10 C 0.996 12 1 H 0.985 -- 8 C 0.943 13 1 H 0.988 -- 8 C 0.938 14 1 H 0.989 -- 7 C 0.940 15 1 H 0.990 -- 7 C 0.959 16 1 H 0.992 -- 10 C 0.956 17 1 H 0.993 -- 10 C 0.941 18 1 H 0.987 -- 9 C 0.947 19 1 H 0.990 -- 9 C 0.959 20 1 H 0.995 -- 4 C 0.955 21 1 H 0.994 -- 4 C 0.948 22 1 H 0.991 -- 5 C 0.947 23 1 H 0.991 -- 5 C 0.961 24 6 C 3.989 -- 25 C 1.030 67 H 0.978 68 H 0.962 66 H 0.928 25 6 C 3.915 -- 26 O 1.792 24 C 1.030 27 C 1.013 26 8 O 2.029 -- 25 C 1.792 27 6 C 3.971 -- 28 C 1.436 36 C 1.262 25 C 1.013 28 6 C 3.981 -- 27 C 1.436 29 C 1.341 69 H 0.959 35 C 0.100 29 6 C 3.942 -- 28 C 1.341 31 C 1.271 30 O 1.152 30 8 O 2.167 -- 29 C 1.152 70 H 0.792 31 6 C 3.982 -- 35 C 1.321 29 C 1.271 32 C 1.090 32 6 C 3.894 -- 33 O 1.667 31 C 1.090 34 C 0.945 33 8 O 2.030 -- 32 C 1.667 34 6 C 3.975 -- 1 N 0.986 71 H 0.956 32 C 0.945 72 H 0.932 35 6 C 3.978 -- 36 C 1.410 31 C 1.321 73 H 0.924 28 C 0.100 36 6 C 3.948 -- 35 C 1.410 27 C 1.262 37 O 1.103 37 8 O 2.148 -- 36 C 1.103 74 H 0.866 38 6 C 3.990 -- 39 C 1.022 77 H 0.982 76 H 0.958 75 H 0.949 39 6 C 3.882 -- 40 O 1.679 41 C 1.094 38 C 1.022 40 8 O 2.000 -- 39 C 1.679 41 6 C 3.913 -- 42 C 1.342 50 C 1.250 39 C 1.094 42 6 C 3.959 -- 43 C 1.432 41 C 1.342 78 H 0.956 43 6 C 3.905 -- 42 C 1.432 45 C 1.222 44 O 1.104 44 8 O 2.136 -- 43 C 1.104 79 H 0.864 45 6 C 3.967 -- 49 C 1.312 43 C 1.222 46 C 1.188 46 6 C 3.791 -- 47 O 1.372 45 C 1.188 48 C 1.000 47 8 O 2.299 -- 46 C 1.372 2 Mo 0.651 48 6 C 3.971 -- 11 N 1.006 46 C 1.000 81 H 0.914 80 H 0.908 49 6 C 3.925 -- 50 C 1.405 45 C 1.312 82 H 0.954 50 6 C 3.944 -- 49 C 1.405 41 C 1.250 51 O 1.136 51 8 O 2.143 -- 50 C 1.136 83 H 0.791 52 6 C 3.990 -- 53 C 1.012 85 H 0.974 86 H 0.966 84 H 0.938 53 6 C 3.917 -- 54 O 1.799 55 C 1.023 52 C 1.012 54 8 O 2.035 -- 53 C 1.799 55 6 C 3.983 -- 56 C 1.408 64 C 1.280 53 C 1.023 56 6 C 3.985 -- 55 C 1.408 57 C 1.359 87 H 0.961 63 C 0.107 57 6 C 3.951 -- 56 C 1.359 59 C 1.267 58 O 1.146 58 8 O 2.158 -- 57 C 1.146 88 H 0.793 59 6 C 3.981 -- 63 C 1.362 57 C 1.267 60 C 1.091 60 6 C 3.921 -- 61 O 1.701 59 C 1.091 62 C 0.966 61 8 O 2.091 -- 60 C 1.701 62 6 C 3.988 -- 3 N 1.012 60 C 0.966 90 H 0.931 89 H 0.912 63 6 C 3.985 -- 64 C 1.394 59 C 1.362 91 H 0.958 56 C 0.107 64 6 C 3.949 -- 63 C 1.394 55 C 1.280 65 O 1.110 65 8 O 2.151 -- 64 C 1.110 92 H 0.854 66 1 H 0.985 -- 24 C 0.928 67 1 H 0.994 -- 24 C 0.978 68 1 H 0.993 -- 24 C 0.962 69 1 H 0.992 -- 28 C 0.959 70 1 H 0.875 -- 30 O 0.792 71 1 H 0.989 -- 34 C 0.956 72 1 H 0.991 -- 34 C 0.932 73 1 H 0.992 -- 35 C 0.924 74 1 H 0.892 -- 37 O 0.866 75 1 H 0.989 -- 38 C 0.949 76 1 H 0.992 -- 38 C 0.958 77 1 H 0.995 -- 38 C 0.982 78 1 H 0.994 -- 42 C 0.956 79 1 H 0.888 -- 44 O 0.864 80 1 H 0.979 -- 48 C 0.908 81 1 H 0.980 -- 48 C 0.914 82 1 H 0.992 -- 49 C 0.954 83 1 H 0.881 -- 51 O 0.791 84 1 H 0.991 -- 52 C 0.938 85 1 H 0.994 -- 52 C 0.974 86 1 H 0.992 -- 52 C 0.966 87 1 H 0.993 -- 56 C 0.961 88 1 H 0.873 -- 58 O 0.793 89 1 H 0.992 -- 62 C 0.912 90 1 H 0.992 -- 62 C 0.931 91 1 H 0.993 -- 63 C 0.958 92 1 H 0.889 -- 65 O 0.854 93 7 N 3.230 -- 2 Mo 1.135 94 H 0.929 95 H 0.924 94 1 H 0.969 -- 93 N 0.929 95 1 H 0.970 -- 93 N 0.924 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -4.442 5.724 13.221 full: -4.336 6.347 12.814 37.979 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -87.138 -59.023 -75.587 -87.003 108.233 162.725 q+dip: -81.388 -72.095 -62.696 -84.620 111.889 144.085 full: -81.729 -69.661 -64.168 -87.884 111.276 145.897 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 831.6982268 center of mass at/Å : -5.1112872 2.8398733 4.8486111 moments of inertia/u·Å² : 0.5866199E+04 0.1153511E+05 0.1441499E+05 rotational constants/cm⁻¹ : 0.2873689E-02 0.1461419E-02 0.1169452E-02 * 90 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9497858 2 42 Mo 3 7 N 1.9273681 3 7 N 4 6 C 1.4510947 4 6 C 5 6 C 1.5224690 5 6 C 6 7 N 1.4767745 6 7 N 7 6 C 1.4692564 1 7 N 8 6 C 1.4468007 7 6 C 8 6 C 1.5235902 6 7 N 9 6 C 1.4737076 9 6 C 10 6 C 1.5229569 2 42 Mo 11 7 N 1.9131795 10 6 C 11 7 N 1.4470058 8 6 C 12 1 H 1.1001101 8 6 C 13 1 H 1.1016522 7 6 C 14 1 H 1.0946131 7 6 C 15 1 H 1.0963626 10 6 C 16 1 H 1.0948579 10 6 C 17 1 H 1.1005256 9 6 C 18 1 H 1.0927882 9 6 C 19 1 H 1.0953356 4 6 C 20 1 H 1.1001710 4 6 C 21 1 H 1.0996335 5 6 C 22 1 H 1.0911286 5 6 C 23 1 H 1.0953180 25 6 C 26 8 O 1.2162380 27 6 C 28 6 C 1.3853086 28 6 C 29 6 C 1.3937512 29 6 C 30 8 O 1.3370881 29 6 C 31 6 C 1.4166740 32 6 C 33 8 O 1.2345431 1 7 N 34 6 C 1.4534239 31 6 C 35 6 C 1.4051831 27 6 C 36 6 C 1.4136045 35 6 C 36 6 C 1.3858454 36 6 C 37 8 O 1.3502573 39 6 C 40 8 O 1.2347357 41 6 C 42 6 C 1.4011142 42 6 C 43 6 C 1.3795410 43 6 C 44 8 O 1.3510639 43 6 C 45 6 C 1.4211154 45 6 C 46 6 C 1.4286983 2 42 Mo 47 8 O 1.9767039 (max) 46 6 C 47 8 O 1.2709247 11 7 N 48 6 C 1.4419675 46 6 C 48 6 C 1.4917664 45 6 C 49 6 C 1.4053160 41 6 C 50 6 C 1.4192885 49 6 C 50 6 C 1.3820081 50 6 C 51 8 O 1.3420888 53 6 C 54 8 O 1.2153389 55 6 C 56 6 C 1.3902629 56 6 C 57 6 C 1.3891437 57 6 C 58 8 O 1.3388435 57 6 C 59 6 C 1.4151140 60 6 C 61 8 O 1.2283375 3 7 N 62 6 C 1.4450684 59 6 C 63 6 C 1.3962037 55 6 C 64 6 C 1.4095479 63 6 C 64 6 C 1.3872506 64 6 C 65 8 O 1.3474089 24 6 C 66 1 H 1.0895857 24 6 C 67 1 H 1.0871495 24 6 C 68 1 H 1.0856683 28 6 C 69 1 H 1.0797123 30 8 O 70 1 H 0.9881256 34 6 C 71 1 H 1.0963860 34 6 C 72 1 H 1.0882611 35 6 C 73 1 H 1.0824997 37 8 O 74 1 H 0.9675586 38 6 C 75 1 H 1.0880161 38 6 C 76 1 H 1.0869722 38 6 C 77 1 H 1.0872491 42 6 C 78 1 H 1.0788086 44 8 O 79 1 H 0.9680964 48 6 C 80 1 H 1.1026775 48 6 C 81 1 H 1.0988204 49 6 C 82 1 H 1.0778560 51 8 O 83 1 H 0.9908190 52 6 C 84 1 H 1.0915825 52 6 C 85 1 H 1.0865269 52 6 C 86 1 H 1.0891438 56 6 C 87 1 H 1.0790450 58 8 O 88 1 H 0.9872498 62 6 C 89 1 H 1.0908770 62 6 C 90 1 H 1.0988398 63 6 C 91 1 H 1.0768768 65 8 O 92 1 H 0.9653273 (min) 2 42 Mo 93 7 N 1.9523259 93 7 N 94 1 H 1.0175144 93 7 N 95 1 H 1.0198623 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0910621 1.1026775 1.0768768 6 C 6 C 23 1.4211197 1.5235902 1.3795410 1 H 7 N 2 1.0186883 1.0198623 1.0175144 6 C 7 N 9 1.4561222 1.4767745 1.4419675 1 H 8 O 6 0.9778628 0.9908190 0.9653273 6 C 8 O 12 1.2889057 1.3510639 1.2153389 7 N 42 Mo 4 1.9356648 1.9523259 1.9131795 8 O 42 Mo 1 1.9767039 1.9767039 1.9767039 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.79 15.82 22.24 25.18 28.94 35.17 eigval : 38.35 46.47 50.50 52.94 57.49 64.22 eigval : 69.88 74.26 77.01 83.33 92.47 95.80 eigval : 98.53 102.00 112.22 131.77 141.06 152.18 eigval : 156.02 158.38 162.71 176.39 178.68 180.80 eigval : 186.42 188.20 191.14 197.22 199.30 205.92 eigval : 209.69 226.05 235.90 239.07 243.18 249.42 eigval : 275.86 280.02 288.88 295.68 299.04 316.95 eigval : 323.20 330.73 331.92 339.06 340.85 350.48 eigval : 360.23 362.02 368.25 373.28 374.87 385.90 eigval : 387.51 390.37 395.09 399.33 402.94 403.21 eigval : 404.70 407.96 412.95 430.36 436.83 443.68 eigval : 453.36 455.81 456.62 459.25 461.03 469.46 eigval : 474.59 479.90 485.58 492.58 499.43 504.04 eigval : 513.03 522.04 535.04 543.00 547.25 558.27 eigval : 566.98 572.21 591.68 594.64 606.41 616.19 eigval : 622.99 626.14 629.95 640.36 642.37 648.09 eigval : 658.58 659.18 681.06 684.13 685.46 696.72 eigval : 704.39 709.70 712.69 716.00 726.02 737.40 eigval : 763.46 776.56 777.56 781.18 801.12 834.86 eigval : 835.12 841.26 848.89 851.84 854.13 867.01 eigval : 873.43 874.75 887.90 901.54 924.51 942.98 eigval : 961.12 965.39 974.03 976.42 979.30 983.95 eigval : 986.11 994.39 1000.46 1006.96 1007.90 1013.15 eigval : 1034.98 1041.49 1049.08 1052.18 1066.71 1069.82 eigval : 1080.19 1087.64 1094.34 1098.98 1101.24 1107.80 eigval : 1116.64 1124.83 1129.42 1130.33 1132.70 1134.70 eigval : 1154.88 1158.59 1168.71 1172.26 1177.17 1183.02 eigval : 1184.20 1186.48 1188.84 1198.90 1203.49 1207.10 eigval : 1209.45 1216.37 1219.36 1223.41 1228.04 1232.20 eigval : 1238.45 1240.49 1243.58 1250.36 1250.72 1264.80 eigval : 1265.67 1279.68 1284.45 1302.66 1310.28 1318.72 eigval : 1319.07 1327.97 1331.87 1337.66 1341.07 1347.47 eigval : 1350.18 1351.07 1355.92 1360.54 1361.54 1363.62 eigval : 1378.26 1399.07 1404.84 1411.16 1424.45 1425.50 eigval : 1427.54 1436.36 1437.91 1440.76 1442.37 1443.94 eigval : 1447.02 1449.23 1453.03 1454.09 1457.09 1465.67 eigval : 1466.84 1475.05 1486.17 1487.08 1510.84 1518.31 eigval : 1528.49 1564.50 1568.94 1583.22 1591.75 1600.91 eigval : 1608.38 1636.60 1684.75 1686.88 2829.11 2850.06 eigval : 2857.78 2858.62 2883.00 2885.54 2887.20 2890.38 eigval : 2926.60 2929.72 2935.37 2940.27 2942.35 2951.38 eigval : 2974.65 2982.51 2982.82 2987.63 2988.70 3000.30 eigval : 3015.07 3027.73 3031.37 3033.29 3043.51 3043.59 eigval : 3048.86 3051.89 3053.57 3058.00 3066.26 3104.02 eigval : 3105.21 3107.67 3115.41 3129.96 3332.60 3366.01 eigval : 3467.35 3469.55 3500.11 reduced masses (amu) 1: 13.21 2: 22.38 3: 15.84 4: 20.48 5: 18.61 6: 24.13 7: 13.69 8: 15.76 9: 13.35 10: 14.21 11: 15.32 12: 14.45 13: 13.33 14: 15.86 15: 14.44 16: 14.02 17: 13.59 18: 15.81 19: 13.25 20: 15.44 21: 12.90 22: 14.91 23: 13.88 24: 13.82 25: 13.73 26: 14.83 27: 13.58 28: 12.95 29: 21.05 30: 15.76 31: 15.69 32: 13.40 33: 12.47 34: 10.81 35: 17.73 36: 13.96 37: 5.14 38: 13.99 39: 11.25 40: 21.61 41: 13.06 42: 3.13 43: 10.36 44: 20.09 45: 12.14 46: 8.47 47: 17.04 48: 22.69 49: 17.58 50: 20.60 51: 11.77 52: 14.63 53: 13.61 54: 12.39 55: 13.72 56: 12.56 57: 17.30 58: 16.83 59: 15.29 60: 16.07 61: 18.38 62: 13.78 63: 12.34 64: 13.69 65: 13.91 66: 12.51 67: 11.28 68: 11.91 69: 11.79 70: 9.36 71: 10.74 72: 10.52 73: 12.26 74: 7.89 75: 12.21 76: 13.39 77: 12.95 78: 8.80 79: 11.47 80: 13.18 81: 12.98 82: 4.28 83: 6.86 84: 11.17 85: 13.10 86: 9.31 87: 12.92 88: 10.74 89: 10.60 90: 10.01 91: 11.79 92: 12.62 93: 16.56 94: 23.49 95: 10.41 96: 10.99 97: 11.34 98: 10.36 99: 10.72 100: 11.52 101: 10.76 102: 10.91 103: 10.58 104: 8.52 105: 7.13 106: 10.98 107: 9.85 108: 10.52 109: 11.14 110: 10.47 111: 10.99 112: 10.94 113: 10.09 114: 11.22 115: 4.11 116: 4.36 117: 6.06 118: 11.26 119: 9.46 120: 9.39 121: 2.42 122: 12.06 123: 12.04 124: 4.80 125: 6.07 126: 8.38 127: 7.42 128: 9.20 129: 3.64 130: 7.62 131: 9.65 132: 4.41 133: 3.65 134: 4.87 135: 3.66 136: 7.14 137: 7.90 138: 8.04 139: 10.01 140: 9.11 141: 8.65 142: 8.43 143: 7.29 144: 6.57 145: 7.18 146: 8.02 147: 8.12 148: 8.63 149: 7.12 150: 7.40 151: 7.49 152: 7.18 153: 7.26 154: 7.84 155: 6.93 156: 8.11 157: 9.62 158: 8.39 159: 7.71 160: 7.95 161: 7.28 162: 7.24 163: 4.52 164: 6.88 165: 6.57 166: 6.52 167: 5.68 168: 8.13 169: 4.02 170: 6.51 171: 4.51 172: 4.52 173: 6.77 174: 7.35 175: 6.66 176: 6.67 177: 4.76 178: 8.73 179: 7.60 180: 8.52 181: 7.46 182: 5.27 183: 6.15 184: 7.21 185: 7.98 186: 6.72 187: 6.58 188: 5.18 189: 4.61 190: 5.91 191: 5.35 192: 5.86 193: 5.99 194: 6.12 195: 9.97 196: 11.63 197: 5.48 198: 5.44 199: 10.82 200: 3.94 201: 5.04 202: 6.68 203: 6.93 204: 10.80 205: 7.40 206: 8.41 207: 4.59 208: 5.60 209: 8.08 210: 3.74 211: 10.31 212: 5.73 213: 9.58 214: 9.84 215: 10.49 216: 3.13 217: 4.11 218: 2.08 219: 2.18 220: 5.09 221: 5.64 222: 2.40 223: 2.48 224: 6.30 225: 7.91 226: 2.66 227: 5.28 228: 1.86 229: 1.93 230: 1.89 231: 1.95 232: 1.88 233: 11.40 234: 11.32 235: 11.56 236: 6.11 237: 8.11 238: 12.16 239: 11.94 240: 11.79 241: 12.71 242: 12.99 243: 13.31 244: 13.41 245: 1.85 246: 1.96 247: 1.97 248: 1.78 249: 1.48 250: 1.71 251: 1.57 252: 1.48 253: 1.73 254: 1.75 255: 1.73 256: 1.76 257: 1.68 258: 1.73 259: 1.70 260: 1.77 261: 1.76 262: 1.90 263: 1.74 264: 1.72 265: 1.78 266: 1.76 267: 1.68 268: 1.55 269: 1.89 270: 1.86 271: 1.42 272: 1.80 273: 1.73 274: 1.97 275: 1.89 276: 1.82 277: 1.83 278: 1.83 279: 1.82 280: 1.82 281: 1.70 282: 1.89 283: 1.86 284: 1.86 285: 1.85 IR intensities (km·mol⁻¹) 1: 12.98 2: 1.26 3: 0.44 4: 2.12 5: 0.42 6: 9.09 7: 2.04 8: 18.82 9: 1.86 10: 9.51 11: 0.63 12: 42.21 13: 20.25 14: 38.49 15: 6.86 16: 4.26 17: 4.03 18: 7.66 19: 0.72 20: 2.34 21: 18.92 22: 22.30 23: 18.39 24: 1.65 25: 16.72 26: 11.74 27: 2.33 28: 0.74 29: 1.24 30: 6.39 31: 5.37 32: 2.30 33: 10.04 34: 0.46 35: 12.50 36: 9.09 37: 7.15 38: 9.29 39: 4.50 40: 0.16 41: 5.72 42: 9.55 43: 4.44 44: 27.80 45: 5.81 46: 12.70 47: 3.87 48: 8.03 49: 8.47 50: 1.56 51: 28.20 52: 1.30 53: 38.82 54: 2.10 55: 4.45 56: 15.21 57: 30.11 58: 16.86 59:102.09 60: 52.09 61: 25.28 62: 8.70 63: 22.89 64: 1.31 65: 12.93 66: 15.69 67: 14.38 68: 5.61 69: 37.33 70: 41.08 71: 9.96 72: 60.54 73: 13.45 74: 48.45 75: 48.06 76: 57.47 77: 13.02 78: 32.34 79: 76.70 80: 19.68 81: 31.91 82:134.34 83:142.44 84: 23.76 85:131.43 86: 31.55 87: 3.29 88: 12.52 89: 22.14 90: 2.38 91: 11.27 92: 79.65 93: 81.74 94:140.51 95: 6.89 96: 35.54 97: 42.73 98: 9.49 99: 15.47 100: 65.78 101: 2.00 102: 22.79 103: 29.79 104: 42.43 105: 96.97 106: 8.06 107: 13.42 108: 6.16 109: 51.39 110: 98.69 111: 4.12 112: 39.32 113: 41.71 114: 14.56 115:159.43 116:130.01 117: 48.57 118: 2.88 119:115.79 120:127.01 121:274.56 122: 24.26 123: 56.45 124: 22.83 125:109.71 126:126.83 127: 47.17 128: 84.70 129: 14.01 130: 27.02 131:141.58 132: 20.67 133: 4.50 134: 7.97 135: 17.80 136: 14.85 137:107.38 138:134.14 139: 22.03 140:128.64 141: 16.56 142:122.66 143: 47.31 144: 48.65 145: 56.74 146: 13.85 147: 55.35 148:165.66 149: 48.55 150:103.26 151: 97.15 152: 72.14 153: 67.85 154: 21.44 155: 19.74 156:169.00 157: 39.58 158: 58.78 159: 61.14 160: 8.01 161: 99.61 162: 7.30 163:553.98 164:103.48 165:113.23 166:272.28 167: 99.35 168: 4.43 169:****** 170: 76.26 171: 91.33 172:153.34 173:137.92 174:149.55 175:180.21 176:178.90 177:213.28 178: 88.17 179:166.01 180:178.69 181:153.07 182: 27.47 183:123.18 184:****** 185:766.11 186:287.55 187:102.44 188: 71.80 189: 33.58 190:444.67 191: 43.56 192:****** 193:363.60 194: 8.61 195:185.79 196: 63.67 197:117.60 198: 16.37 199: 26.26 200: 3.57 201: 53.12 202:103.44 203: 62.46 204:133.57 205:141.49 206:105.44 207:342.82 208: 61.12 209: 10.92 210:154.18 211:615.81 212:162.90 213:497.15 214:194.71 215:187.05 216:126.65 217: 26.29 218: 14.33 219: 11.99 220:192.22 221:286.75 222: 25.68 223: 33.77 224: 55.69 225:700.19 226: 74.81 227:223.50 228: 51.11 229: 25.28 230: 15.74 231: 1.87 232: 22.43 233: 17.98 234: 76.32 235: 34.51 236:****** 237:****** 238:196.55 239:633.99 240: 0.83 241:****** 242:328.89 243:633.91 244:427.40 245: 3.00 246: 10.85 247: 23.16 248:150.16 249:114.52 250: 3.12 251: 42.68 252: 68.32 253: 66.58 254: 77.57 255: 11.50 256: 97.83 257:105.05 258: 50.40 259: 13.78 260: 3.12 261: 11.65 262:****** 263: 9.98 264: 3.04 265: 8.20 266: 4.08 267: 7.38 268: 62.22 269:515.94 270: 23.12 271: 23.47 272: 16.83 273:296.77 274: 11.46 275:****** 276: 19.11 277: 13.69 278: 9.54 279: 4.99 280: 9.90 281:153.97 282:107.87 283:153.96 284: 77.40 285:183.82 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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 279 : : # 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 9.79 -2.40093 ( 0.15%) -1.53951 ( 99.85%) -1.54077 2 15.82 -2.11673 ( 0.99%) -1.39738 ( 99.01%) -1.40452 3 22.24 -1.91516 ( 3.77%) -1.29653 ( 96.23%) -1.31983 4 25.18 -1.84158 ( 6.05%) -1.25970 ( 93.95%) -1.29489 5 28.94 -1.75931 ( 10.09%) -1.21851 ( 89.91%) -1.27309 6 35.17 -1.64400 ( 19.67%) -1.16075 ( 80.33%) -1.25580 7 38.35 -1.59293 ( 25.70%) -1.13515 ( 74.30%) -1.25282 8 46.47 -1.47952 ( 42.72%) -1.07825 ( 57.28%) -1.24969 9 50.50 -1.43049 ( 50.99%) -1.05362 ( 49.01%) -1.24577 10 52.94 -1.40262 ( 55.69%) -1.03961 ( 44.31%) -1.24177 11 57.49 -1.35404 ( 63.61%) -1.01518 ( 36.39%) -1.23073 12 64.22 -1.28891 ( 73.13%) -0.98238 ( 26.87%) -1.20656 13 69.88 -1.23935 ( 79.23%) -0.95738 ( 20.77%) -1.18079 14 74.26 -1.20368 ( 82.95%) -0.93937 ( 17.05%) -1.15861 15 77.01 -1.18238 ( 84.91%) -0.92860 ( 15.09%) -1.14408 16 83.33 -1.13618 ( 88.53%) -0.90521 ( 11.47%) -1.10968 17 92.47 -1.07544 ( 92.13%) -0.87438 ( 7.87%) -1.05961 18 95.80 -1.05488 ( 93.09%) -0.86393 ( 6.91%) -1.04168 19 98.53 -1.03853 ( 93.78%) -0.85560 ( 6.22%) -1.02715 20 102.00 -1.01841 ( 94.54%) -0.84535 ( 5.46%) -1.00896 21 112.22 -0.96308 ( 96.21%) -0.81706 ( 3.79%) -0.95754 22 131.77 -0.87061 ( 97.97%) -0.76948 ( 2.03%) -0.86856 23 141.06 -0.83166 ( 98.45%) -0.74929 ( 1.55%) -0.83038 24 152.18 -0.78855 ( 98.85%) -0.72682 ( 1.15%) -0.78784 25 156.02 -0.77443 ( 98.96%) -0.71943 ( 1.04%) -0.77385 26 158.38 -0.76595 ( 99.02%) -0.71498 ( 0.98%) -0.76545 27 162.71 -0.75076 ( 99.12%) -0.70700 ( 0.88%) -0.75037 28 176.39 -0.70551 ( 99.36%) -0.68309 ( 0.64%) -0.70537 29 178.68 -0.69830 ( 99.39%) -0.67925 ( 0.61%) -0.69818 30 180.80 -0.69174 ( 99.42%) -0.67576 ( 0.58%) -0.69164 31 186.42 -0.67474 ( 99.49%) -0.66669 ( 0.51%) -0.67470 32 188.20 -0.66948 ( 99.50%) -0.66388 ( 0.50%) -0.66945 33 191.14 -0.66093 ( 99.53%) -0.65929 ( 0.47%) -0.66092 34 197.22 -0.64367 ( 99.59%) -0.65002 ( 0.41%) -0.64370 35 199.30 -0.63790 ( 99.61%) -0.64690 ( 0.39%) -0.63793 36 205.92 -0.62003 ( 99.65%) -0.63723 ( 0.35%) -0.62009 37 209.69 -0.61012 ( 99.68%) -0.63185 ( 0.32%) -0.61019 38 226.05 -0.56949 ( 99.76%) -0.60959 ( 0.24%) -0.56958 39 235.90 -0.54670 ( 99.80%) -0.59697 ( 0.20%) -0.54680 40 239.07 -0.53958 ( 99.81%) -0.59301 ( 0.19%) -0.53969 41 243.18 -0.53056 ( 99.82%) -0.58796 ( 0.18%) -0.53067 42 249.42 -0.51720 ( 99.84%) -0.58046 ( 0.16%) -0.51730 43 275.86 -0.46487 ( 99.89%) -0.55060 ( 0.11%) -0.46496 44 280.02 -0.45723 ( 99.90%) -0.54618 ( 0.10%) -0.45732 45 288.88 -0.44141 ( 99.91%) -0.53694 ( 0.09%) -0.44150 46 295.68 -0.42971 ( 99.92%) -0.53005 ( 0.08%) -0.42979 47 299.04 -0.42405 ( 99.92%) -0.52670 ( 0.08%) -0.42413 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.108E+24 31354.470 192.166 193.999 ROT 0.754E+08 888.752 2.981 39.028 INT 0.814E+31 32243.223 195.147 233.027 TR 0.232E+29 1481.254 4.968 46.011 TOT 33724.4767 200.1147 279.0382 1167.4957 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.537434E-01 0.773454E+00 0.132580E+00 0.640874E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -162.721790476612 Eh :: ::.................................................:: :: total energy -163.362664825472 Eh :: :: zero point energy 0.719711009601 Eh :: :: G(RRHO) w/o ZPVE -0.078836660740 Eh :: :: G(RRHO) contrib. 0.640874348861 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -163.362664825472 Eh | | TOTAL ENTHALPY -162.589210441396 Eh | | TOTAL FREE ENERGY -162.721790476612 Eh | | GRADIENT NORM 0.000201703392 Eh/α | | HOMO-LUMO GAP 0.386028760686 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:21.937 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 27.663 sec * cpu-time: 0 d, 0 h, 5 min, 15.460 sec * ratio c/w: 11.403 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.205 sec * cpu-time: 0 d, 0 h, 0 min, 2.425 sec * ratio c/w: 11.805 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.733 sec * cpu-time: 0 d, 0 h, 1 min, 32.637 sec * ratio c/w: 11.979 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.833 sec * cpu-time: 0 d, 0 h, 3 min, 37.928 sec * ratio c/w: 11.572 speedup