----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:49:59.012 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111111112111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111112222 # atoms in fragment 1/2: 118 5 fragment masses (1/2) : 694.99 31.04 CMA distance (Bohr) : 6.172 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 267 : : # atomic orbitals 266 : : # shells 170 : : # electrons 269 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -144.3851249 -0.144385E+03 0.187E-05 0.82 0.0 T 2 -144.3851249 0.133582E-11 0.227E-05 0.82 396.5 T 3 -144.3851249 -0.227374E-11 0.910E-06 0.82 990.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6577913 -17.8994 ... ... ... ... 129 2.0000 -0.3653263 -9.9410 130 2.0000 -0.3320524 -9.0356 131 2.0000 -0.3187297 -8.6731 132 2.0000 -0.3154246 -8.5831 133 2.0000 -0.3095114 -8.4222 134 2.0000 -0.2941164 -8.0033 135 1.0000 -0.2226588 -6.0589 (HOMO) 136 0.0000 -0.1926263 -5.2416 (LUMO) 137 -0.1721886 -4.6855 138 -0.1353526 -3.6831 139 -0.0607651 -1.6535 140 -0.0245048 -0.6668 ... ... ... 266 1.7348202 47.2069 ------------------------------------------------------------- HL-Gap 0.0300325 Eh 0.8172 eV Fermi-level -0.2330151 Eh -6.3407 eV SCC (total) 0 d, 0 h, 0 min, 0.147 sec SCC setup ... 0 min, 0.003 sec ( 2.224%) Dispersion ... 0 min, 0.002 sec ( 1.694%) classical contributions ... 0 min, 0.000 sec ( 0.252%) integral evaluation ... 0 min, 0.012 sec ( 8.103%) iterations ... 0 min, 0.044 sec ( 30.039%) molecular gradient ... 0 min, 0.083 sec ( 56.664%) printout ... 0 min, 0.001 sec ( 0.991%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.598458891364 Eh :: :: total w/o Gsasa/hb -142.559451571956 Eh :: :: gradient norm 0.086341047345 Eh/a0 :: :: HOMO-LUMO gap 0.817225921654 eV :: ::.................................................:: :: SCC energy -144.385124915021 Eh :: :: -> isotropic ES 0.088992044015 Eh :: :: -> anisotropic ES 0.051120075837 Eh :: :: -> anisotropic XC 0.089643500344 Eh :: :: -> dispersion -0.152931193761 Eh :: :: -> Gsolv -0.040988088957 Eh :: :: -> Gelec -0.001980769549 Eh :: :: -> Gsasa -0.043531199279 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.778061814246 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 369 : : ANC micro-cycles 20 : : degrees of freedom 363 : :.................................................: : 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 1.0019112679331170E-002 Lowest eigenvalues of input Hessian 0.010000 0.010019 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010045 0.010105 0.010187 0.010309 0.010373 0.010407 0.010531 0.010601 0.010648 0.010735 Highest eigenvalues 1.373433 1.385655 1.395114 1.395453 1.408352 1.866591 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -144.3851249 -0.144385E+03 0.509E-06 0.82 0.0 T 2 -144.3851249 0.426326E-12 0.924E-06 0.82 975.9 T 3 -144.3851249 -0.483169E-12 0.105E-06 0.82 8580.8 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.065 sec * total energy : -142.5984589 Eh change 0.8526513E-13 Eh gradient norm : 0.0863410 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3517139 α lambda -0.1468309E-01 maximum displ.: 0.1109302 α in ANC's #150, #62, #86, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -144.4681094 -0.144468E+03 0.151E-01 0.86 0.0 T 2 -144.4677848 0.324603E-03 0.235E-01 0.87 1.0 T 3 -144.4683643 -0.579524E-03 0.696E-02 0.87 1.0 T 4 -144.4683336 0.307422E-04 0.572E-02 0.86 1.0 T 5 -144.4683772 -0.435961E-04 0.124E-02 0.87 1.0 T 6 -144.4683787 -0.146802E-05 0.950E-03 0.87 1.0 T 7 -144.4683790 -0.376105E-06 0.263E-03 0.87 3.4 T 8 -144.4683791 -0.191814E-07 0.163E-03 0.87 5.5 T 9 -144.4683791 -0.166693E-07 0.777E-04 0.87 11.6 T 10 -144.4683791 -0.169009E-07 0.346E-04 0.87 26.1 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.076 sec * total energy : -142.6083551 Eh change -0.9896248E-02 Eh gradient norm : 0.0371679 Eh/α predicted -0.8249875E-02 ( -16.64%) displ. norm : 0.3284757 α lambda -0.4556523E-02 maximum displ.: 0.0998071 α in ANC's #42, #86, #22, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -144.5138321 -0.144514E+03 0.119E-01 0.88 0.0 T 2 -144.5135530 0.279065E-03 0.218E-01 0.90 1.0 T 3 -144.5139808 -0.427800E-03 0.420E-02 0.89 1.0 T 4 -144.5139719 0.890006E-05 0.413E-02 0.88 1.0 T 5 -144.5139850 -0.130623E-04 0.788E-03 0.89 1.1 T 6 -144.5139855 -0.569998E-06 0.576E-03 0.89 1.6 T 7 -144.5139857 -0.164714E-06 0.225E-03 0.89 4.0 T 8 -144.5139857 -0.298200E-07 0.117E-03 0.89 7.7 T 9 -144.5139857 0.905763E-08 0.623E-04 0.89 14.5 T 10 -144.5139858 -0.222914E-07 0.183E-04 0.89 49.2 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.067 sec * total energy : -142.6108653 Eh change -0.2510192E-02 Eh gradient norm : 0.0099351 Eh/α predicted -0.2524077E-02 ( 0.55%) displ. norm : 0.3231736 α lambda -0.1634496E-02 maximum displ.: 0.0882406 α in ANC's #62, #53, #47, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -144.5198158 -0.144520E+03 0.120E-01 0.92 0.0 T 2 -144.5197390 0.767563E-04 0.160E-01 0.94 1.0 T 3 -144.5199112 -0.172157E-03 0.520E-02 0.93 1.0 T 4 -144.5199151 -0.394264E-05 0.465E-02 0.93 1.0 T 5 -144.5199228 -0.763686E-05 0.136E-02 0.93 1.0 T 6 -144.5199246 -0.187325E-05 0.434E-03 0.93 2.1 T 7 -144.5199246 -0.480412E-08 0.338E-03 0.93 2.7 T 8 -144.5199247 -0.898341E-07 0.129E-03 0.93 7.0 T 9 -144.5199247 -0.846214E-08 0.674E-04 0.93 13.4 T 10 -144.5199247 -0.679674E-08 0.334E-04 0.93 27.0 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.067 sec * total energy : -142.6110319 Eh change -0.1665332E-03 Eh gradient norm : 0.0167482 Eh/α predicted -0.9027604E-03 ( 442.09%) displ. norm : 0.1863387 α lambda -0.1403618E-02 maximum displ.: 0.0566946 α in ANC's #42, #12, #43, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -144.5118176 -0.144512E+03 0.539E-02 0.92 0.0 T 2 -144.5118099 0.774477E-05 0.528E-02 0.92 1.0 T 3 -144.5118287 -0.188765E-04 0.393E-02 0.92 1.0 T 4 -144.5118339 -0.519281E-05 0.146E-02 0.92 1.0 T 5 -144.5118383 -0.441267E-05 0.680E-03 0.92 1.3 T 6 -144.5118387 -0.399874E-06 0.160E-03 0.92 5.6 T 7 -144.5118386 0.101585E-06 0.193E-03 0.92 4.7 T 8 -144.5118388 -0.138273E-06 0.624E-04 0.92 14.5 T 9 -144.5118388 -0.469717E-08 0.341E-04 0.92 26.5 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.080 sec * total energy : -142.6119049 Eh change -0.8730471E-03 Eh gradient norm : 0.0067660 Eh/α predicted -0.7261793E-03 ( -16.82%) displ. norm : 0.2255793 α lambda -0.4479710E-03 maximum displ.: 0.0745400 α in ANC's #16, #22, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -144.5074618 -0.144507E+03 0.314E-02 0.92 0.0 T 2 -144.5074492 0.125685E-04 0.414E-02 0.93 1.0 T 3 -144.5074682 -0.190252E-04 0.164E-02 0.93 1.0 T 4 -144.5074685 -0.240081E-06 0.133E-02 0.92 1.0 T 5 -144.5074696 -0.117824E-05 0.290E-03 0.93 3.1 T 6 -144.5074697 -0.976509E-07 0.176E-03 0.93 5.1 T 7 -144.5074697 -0.377287E-08 0.929E-04 0.93 9.7 T 8 -144.5074698 -0.117469E-07 0.243E-04 0.93 37.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -142.6122457 Eh change -0.3408374E-03 Eh gradient norm : 0.0051897 Eh/α predicted -0.2353853E-03 ( -30.94%) displ. norm : 0.3646947 α lambda -0.4812678E-03 maximum displ.: 0.1282890 α in ANC's #16, #12, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -144.5047052 -0.144505E+03 0.439E-02 0.93 0.0 T 2 -144.5046784 0.267739E-04 0.640E-02 0.93 1.0 T 3 -144.5047176 -0.391206E-04 0.199E-02 0.93 1.0 T 4 -144.5047177 -0.138919E-06 0.193E-02 0.93 1.0 T 5 -144.5047194 -0.167825E-05 0.357E-03 0.93 2.5 T 6 -144.5047195 -0.854369E-07 0.218E-03 0.93 4.1 T 7 -144.5047195 -0.605107E-08 0.135E-03 0.93 6.7 T 8 -144.5047195 -0.180671E-07 0.328E-04 0.93 27.4 T 9 -144.5047195 0.105189E-08 0.293E-04 0.93 30.7 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.080 sec * total energy : -142.6125950 Eh change -0.3492859E-03 Eh gradient norm : 0.0069681 Eh/α predicted -0.2726393E-03 ( -21.94%) displ. norm : 0.3499810 α lambda -0.3355838E-03 maximum displ.: 0.1250273 α in ANC's #16, #8, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -144.5059360 -0.144506E+03 0.361E-02 0.94 0.0 T 2 -144.5059240 0.120067E-04 0.503E-02 0.94 1.0 T 3 -144.5059419 -0.178992E-04 0.166E-02 0.94 1.0 T 4 -144.5059421 -0.181235E-06 0.154E-02 0.94 1.0 T 5 -144.5059430 -0.926836E-06 0.254E-03 0.94 3.6 T 6 -144.5059430 -0.270205E-07 0.162E-03 0.94 5.6 T 7 -144.5059430 0.333955E-09 0.120E-03 0.94 7.5 T 8 -144.5059430 -0.131168E-07 0.239E-04 0.94 37.7 T 9 -144.5059430 -0.122384E-09 0.195E-04 0.94 46.3 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.065 sec * total energy : -142.6128485 Eh change -0.2535012E-03 Eh gradient norm : 0.0069135 Eh/α predicted -0.1883492E-03 ( -25.70%) displ. norm : 0.3552458 α lambda -0.2826549E-03 maximum displ.: 0.1189495 α in ANC's #5, #16, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -144.5093860 -0.144509E+03 0.321E-02 0.95 0.0 T 2 -144.5093806 0.547248E-05 0.436E-02 0.95 1.0 T 3 -144.5093898 -0.920787E-05 0.149E-02 0.95 1.0 T 4 -144.5093900 -0.226355E-06 0.107E-02 0.95 1.0 T 5 -144.5093905 -0.496292E-06 0.178E-03 0.95 5.1 T 6 -144.5093905 -0.174921E-07 0.128E-03 0.95 7.0 T 7 -144.5093905 -0.602432E-08 0.993E-04 0.95 9.1 T 8 -144.5093905 -0.724816E-08 0.278E-04 0.95 32.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.075 sec * total energy : -142.6130576 Eh change -0.2090810E-03 Eh gradient norm : 0.0047915 Eh/α predicted -0.1591634E-03 ( -23.87%) displ. norm : 0.3205887 α lambda -0.1911367E-03 maximum displ.: 0.1241895 α in ANC's #5, #8, #16, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -144.5123349 -0.144512E+03 0.291E-02 0.97 0.0 T 2 -144.5123313 0.362697E-05 0.415E-02 0.97 1.0 T 3 -144.5123388 -0.747823E-05 0.127E-02 0.97 1.0 T 4 -144.5123387 0.115616E-06 0.742E-03 0.97 1.2 T 5 -144.5123393 -0.626500E-06 0.300E-03 0.97 3.0 T 6 -144.5123394 -0.594935E-07 0.958E-04 0.97 9.4 T 7 -144.5123394 -0.408377E-08 0.827E-04 0.97 10.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.074 sec * total energy : -142.6131964 Eh change -0.1387906E-03 Eh gradient norm : 0.0029549 Eh/α predicted -0.1053917E-03 ( -24.06%) displ. norm : 0.2703629 α lambda -0.1225884E-03 maximum displ.: 0.1167644 α in ANC's #5, #8, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -144.5136357 -0.144514E+03 0.231E-02 0.98 0.0 T 2 -144.5136343 0.139622E-05 0.315E-02 0.98 1.0 T 3 -144.5136393 -0.496409E-05 0.100E-02 0.98 1.0 T 4 -144.5136390 0.251959E-06 0.690E-03 0.98 1.3 T 5 -144.5136397 -0.702478E-06 0.295E-03 0.98 3.1 T 6 -144.5136398 -0.415423E-07 0.836E-04 0.98 10.8 T 7 -144.5136398 -0.100800E-08 0.563E-04 0.98 16.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.070 sec * total energy : -142.6132884 Eh change -0.9202934E-04 Eh gradient norm : 0.0027970 Eh/α predicted -0.6577681E-04 ( -28.53%) displ. norm : 0.2520796 α lambda -0.9780064E-04 maximum displ.: 0.1197012 α in ANC's #5, #8, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -144.5135205 -0.144514E+03 0.210E-02 0.99 0.0 T 2 -144.5135179 0.264475E-05 0.308E-02 0.99 1.0 T 3 -144.5135240 -0.609518E-05 0.838E-03 0.99 1.1 T 4 -144.5135238 0.120656E-06 0.601E-03 0.99 1.5 T 5 -144.5135242 -0.341872E-06 0.321E-03 0.99 2.8 T 6 -144.5135243 -0.136667E-06 0.580E-04 0.99 15.5 T 7 -144.5135243 0.642132E-08 0.637E-04 0.99 14.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.081 sec * total energy : -142.6133628 Eh change -0.7434367E-04 Eh gradient norm : 0.0030191 Eh/α predicted -0.5200819E-04 ( -30.04%) displ. norm : 0.2245878 α lambda -0.8440797E-04 maximum displ.: 0.1134847 α in ANC's #5, #8, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -144.5129956 -0.144513E+03 0.170E-02 0.99 0.0 T 2 -144.5129936 0.203419E-05 0.258E-02 0.99 1.0 T 3 -144.5129981 -0.453579E-05 0.661E-03 0.99 1.4 T 4 -144.5129981 0.362948E-07 0.473E-03 0.99 1.9 T 5 -144.5129982 -0.154331E-06 0.287E-03 0.99 3.1 T 6 -144.5129983 -0.770466E-07 0.464E-04 0.99 19.4 T 7 -144.5129983 0.242642E-08 0.504E-04 0.99 17.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.064 sec * total energy : -142.6134285 Eh change -0.6576756E-04 Eh gradient norm : 0.0033087 Eh/α predicted -0.4433427E-04 ( -32.59%) displ. norm : 0.2465481 α lambda -0.8586552E-04 maximum displ.: 0.1307598 α in ANC's #5, #8, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -144.5115091 -0.144512E+03 0.183E-02 1.00 0.0 T 2 -144.5114994 0.971073E-05 0.309E-02 1.00 1.0 T 3 -144.5115144 -0.149914E-04 0.771E-03 1.00 1.2 T 4 -144.5115141 0.279662E-06 0.672E-03 1.00 1.3 T 5 -144.5115145 -0.408967E-06 0.269E-03 1.00 3.4 T 6 -144.5115146 -0.753369E-07 0.671E-04 1.00 13.4 T 7 -144.5115146 0.475978E-09 0.776E-04 1.00 11.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.066 sec * total energy : -142.6134944 Eh change -0.6589829E-04 Eh gradient norm : 0.0027352 Eh/α predicted -0.4554704E-04 ( -30.88%) displ. norm : 0.2485410 α lambda -0.8218287E-04 maximum displ.: 0.1337095 α in ANC's #5, #11, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -144.5111534 -0.144511E+03 0.161E-02 1.00 0.0 T 2 -144.5111492 0.420991E-05 0.242E-02 1.00 1.0 T 3 -144.5111559 -0.667175E-05 0.772E-03 1.00 1.2 T 4 -144.5111553 0.541929E-06 0.684E-03 1.00 1.3 T 5 -144.5111560 -0.633878E-06 0.231E-03 1.00 3.9 T 6 -144.5111560 -0.464890E-07 0.541E-04 1.00 16.7 T 7 -144.5111560 -0.292232E-09 0.558E-04 1.00 16.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.065 sec * total energy : -142.6135565 Eh change -0.6205970E-04 Eh gradient norm : 0.0029608 Eh/α predicted -0.4363441E-04 ( -29.69%) displ. norm : 0.2495084 α lambda -0.7918201E-04 maximum displ.: 0.1412519 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -144.5104429 -0.144510E+03 0.175E-02 1.00 0.0 T 2 -144.5104240 0.188580E-04 0.319E-02 1.00 1.0 T 3 -144.5104520 -0.279902E-04 0.835E-03 1.00 1.1 T 4 -144.5104517 0.288672E-06 0.611E-03 1.00 1.5 T 5 -144.5104525 -0.716874E-06 0.313E-03 1.00 2.9 T 6 -144.5104526 -0.149633E-06 0.606E-04 1.00 14.9 T 7 -144.5104526 0.887013E-09 0.702E-04 1.00 12.8 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.064 sec * total energy : -142.6136177 Eh change -0.6118890E-04 Eh gradient norm : 0.0023220 Eh/α predicted -0.4205704E-04 ( -31.27%) displ. norm : 0.2366597 α lambda -0.7422780E-04 maximum displ.: 0.1362274 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -144.5110127 -0.144511E+03 0.152E-02 1.00 0.0 T 2 -144.5110032 0.951410E-05 0.242E-02 1.00 1.0 T 3 -144.5110180 -0.147769E-04 0.793E-03 1.00 1.1 T 4 -144.5110167 0.122446E-05 0.591E-03 1.00 1.5 T 5 -144.5110180 -0.123714E-05 0.258E-03 1.00 3.5 T 6 -144.5110182 -0.241226E-06 0.654E-04 1.00 13.8 T 7 -144.5110182 -0.638749E-09 0.432E-04 1.00 20.9 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.065 sec * total energy : -142.6136762 Eh change -0.5848065E-04 Eh gradient norm : 0.0020797 Eh/α predicted -0.3919345E-04 ( -32.98%) displ. norm : 0.2432178 α lambda -0.6902296E-04 maximum displ.: 0.1426830 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -144.5115809 -0.144512E+03 0.154E-02 1.00 0.0 T 2 -144.5115693 0.115701E-04 0.261E-02 1.00 1.0 T 3 -144.5115870 -0.176737E-04 0.769E-03 1.00 1.2 T 4 -144.5115860 0.100535E-05 0.576E-03 1.00 1.6 T 5 -144.5115871 -0.107867E-05 0.271E-03 1.00 3.3 T 6 -144.5115873 -0.262828E-06 0.764E-04 1.00 11.8 T 7 -144.5115873 -0.707473E-09 0.373E-04 1.00 24.2 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.065 sec * total energy : -142.6137304 Eh change -0.5424487E-04 Eh gradient norm : 0.0022528 Eh/α predicted -0.3655784E-04 ( -32.61%) displ. norm : 0.2411162 α lambda -0.6189846E-04 maximum displ.: 0.1424877 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -144.5121624 -0.144512E+03 0.136E-02 1.00 0.0 T 2 -144.5121572 0.516488E-05 0.190E-02 1.00 1.0 T 3 -144.5121654 -0.814968E-05 0.773E-03 1.00 1.2 T 4 -144.5121641 0.127484E-05 0.555E-03 1.00 1.6 T 5 -144.5121654 -0.129901E-05 0.212E-03 1.00 4.3 T 6 -144.5121655 -0.166525E-06 0.586E-04 1.00 15.4 T 7 -144.5121655 0.117703E-08 0.329E-04 1.00 27.4 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.065 sec * total energy : -142.6137813 Eh change -0.5092545E-04 Eh gradient norm : 0.0023154 Eh/α predicted -0.3275367E-04 ( -35.68%) displ. norm : 0.2798522 α lambda -0.7223329E-04 maximum displ.: 0.1647692 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -144.5124640 -0.144512E+03 0.151E-02 1.00 0.0 T 2 -144.5124616 0.239629E-05 0.170E-02 1.00 1.0 T 3 -144.5124654 -0.375244E-05 0.994E-03 1.00 1.0 T 4 -144.5124645 0.819757E-06 0.607E-03 1.00 1.5 T 5 -144.5124657 -0.118886E-05 0.152E-03 1.00 5.9 T 6 -144.5124658 -0.813796E-07 0.470E-04 1.00 19.2 T 7 -144.5124658 -0.101048E-08 0.479E-04 1.00 18.8 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.081 sec * total energy : -142.6138431 Eh change -0.6178188E-04 Eh gradient norm : 0.0022272 Eh/α predicted -0.3895001E-04 ( -36.96%) displ. norm : 0.3666555 α lambda -0.9660898E-04 maximum displ.: 0.2160176 α in ANC's #5, #7, #3, ... * RMSD in coord.: 0.3738831 α energy gain -0.1538424E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0088854488930979E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010102 0.010123 0.010132 0.010229 0.010340 0.010438 0.010460 0.010522 0.010640 0.010676 0.010739 Highest eigenvalues 1.425873 1.452305 1.467049 1.472229 1.488082 1.817593 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -144.5123535 -0.144512E+03 0.204E-02 1.01 0.0 T 2 -144.5123523 0.121184E-05 0.213E-02 1.01 1.0 T 3 -144.5123546 -0.226678E-05 0.131E-02 1.01 1.0 T 4 -144.5123544 0.117573E-06 0.780E-03 1.01 1.2 T 5 -144.5123551 -0.638710E-06 0.189E-03 1.01 4.8 T 6 -144.5123551 -0.425696E-07 0.576E-04 1.01 15.6 T 7 -144.5123551 0.687774E-08 0.623E-04 1.01 14.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.078 sec * total energy : -142.6139255 Eh change -0.8237628E-04 Eh gradient norm : 0.0021126 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0459885 α lambda -0.4647914E-05 maximum displ.: 0.0179113 α in ANC's #5, #1, #31, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -144.5122958 -0.144512E+03 0.609E-03 1.01 0.0 T 2 -144.5122953 0.530282E-06 0.982E-03 1.01 1.0 T 3 -144.5122963 -0.104912E-05 0.243E-03 1.01 3.7 T 4 -144.5122963 0.288588E-07 0.209E-03 1.01 4.3 T 5 -144.5122964 -0.405098E-07 0.108E-03 1.01 8.4 T 6 -144.5122964 -0.159218E-07 0.230E-04 1.01 39.2 T 7 -144.5122964 0.537824E-09 0.216E-04 1.01 41.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.068 sec * total energy : -142.6139549 Eh change -0.2936301E-04 Eh gradient norm : 0.0011488 Eh/α predicted -0.1717308E-04 ( -41.51%) displ. norm : 0.2729412 α lambda -0.1029551E-03 maximum displ.: 0.1146135 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -144.5113280 -0.144511E+03 0.461E-02 1.03 0.0 T 2 -144.5112916 0.364019E-04 0.812E-02 1.04 1.0 T 3 -144.5113448 -0.531685E-04 0.152E-02 1.03 1.0 T 4 -144.5113439 0.855080E-06 0.157E-02 1.03 1.0 T 5 -144.5113451 -0.122057E-05 0.517E-03 1.03 1.7 T 6 -144.5113455 -0.334273E-06 0.163E-03 1.03 5.5 T 7 -144.5113455 -0.208244E-07 0.106E-03 1.03 8.5 T 8 -144.5113455 -0.653091E-08 0.326E-04 1.03 27.7 T 9 -144.5113455 0.317729E-08 0.268E-04 1.03 33.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.066 sec * total energy : -142.6139654 Eh change -0.1049952E-04 Eh gradient norm : 0.0051571 Eh/α predicted -0.5318760E-04 ( 406.57%) displ. norm : 0.0602006 α lambda -0.1004641E-03 maximum displ.: 0.0278586 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -144.5115582 -0.144512E+03 0.191E-02 1.02 0.0 T 2 -144.5115581 0.110168E-06 0.203E-02 1.01 1.0 T 3 -144.5115603 -0.221632E-05 0.114E-02 1.02 1.0 T 4 -144.5115607 -0.450174E-06 0.570E-03 1.02 1.6 T 5 -144.5115609 -0.147020E-06 0.282E-03 1.01 3.2 T 6 -144.5115610 -0.729183E-07 0.589E-04 1.01 15.3 T 7 -144.5115610 -0.290271E-09 0.605E-04 1.01 14.9 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.077 sec * total energy : -142.6140168 Eh change -0.5144545E-04 Eh gradient norm : 0.0031525 Eh/α predicted -0.5042291E-04 ( -1.99%) displ. norm : 0.0502392 α lambda -0.3888125E-04 maximum displ.: 0.0184446 α in ANC's #31, #1, #32, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -144.5122795 -0.144512E+03 0.972E-03 1.01 0.0 T 2 -144.5122782 0.135741E-05 0.172E-02 1.01 1.0 T 3 -144.5122805 -0.231487E-05 0.321E-03 1.01 2.8 T 4 -144.5122805 0.243063E-07 0.290E-03 1.01 3.1 T 5 -144.5122805 -0.426903E-07 0.141E-03 1.01 6.4 T 6 -144.5122805 -0.267881E-07 0.271E-04 1.01 33.2 T 7 -144.5122805 0.403190E-09 0.301E-04 1.01 29.9 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.069 sec * total energy : -142.6140437 Eh change -0.2693725E-04 Eh gradient norm : 0.0011187 Eh/α predicted -0.1949441E-04 ( -27.63%) displ. norm : 0.1025486 α lambda -0.2734344E-04 maximum displ.: 0.0568436 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -144.5126115 -0.144513E+03 0.101E-02 1.01 0.0 T 2 -144.5126105 0.925453E-06 0.146E-02 1.01 1.0 T 3 -144.5126122 -0.169183E-05 0.445E-03 1.01 2.0 T 4 -144.5126121 0.107629E-06 0.330E-03 1.01 2.7 T 5 -144.5126123 -0.139562E-06 0.126E-03 1.01 7.1 T 6 -144.5126123 -0.256115E-07 0.300E-04 1.01 30.0 T 7 -144.5126123 0.149168E-08 0.237E-04 1.01 38.0 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.067 sec * total energy : -142.6140725 Eh change -0.2870514E-04 Eh gradient norm : 0.0014217 Eh/α predicted -0.1374865E-04 ( -52.10%) displ. norm : 0.1875527 α lambda -0.3046642E-04 maximum displ.: 0.1048941 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -144.5123693 -0.144512E+03 0.132E-02 1.02 0.0 T 2 -144.5123692 0.870647E-07 0.116E-02 1.02 1.0 T 3 -144.5123694 -0.148862E-06 0.844E-03 1.02 1.1 T 4 -144.5123695 -0.115719E-06 0.291E-03 1.02 3.1 T 5 -144.5123696 -0.598151E-07 0.602E-04 1.02 15.0 T 6 -144.5123696 -0.223312E-08 0.277E-04 1.02 32.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.076 sec * total energy : -142.6141126 Eh change -0.4017676E-04 Eh gradient norm : 0.0018309 Eh/α predicted -0.1547192E-04 ( -61.49%) displ. norm : 0.3766022 α lambda -0.5528636E-04 maximum displ.: 0.2066890 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -144.5116823 -0.144512E+03 0.272E-02 1.02 0.0 T 2 -144.5116814 0.935611E-06 0.269E-02 1.02 1.0 T 3 -144.5116829 -0.149972E-05 0.155E-02 1.02 1.0 T 4 -144.5116831 -0.233346E-06 0.627E-03 1.02 1.4 T 5 -144.5116834 -0.256427E-06 0.128E-03 1.02 7.0 T 6 -144.5116834 -0.149524E-07 0.451E-04 1.02 20.0 T 7 -144.5116834 -0.118149E-08 0.465E-04 1.02 19.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.074 sec * total energy : -142.6141819 Eh change -0.6923610E-04 Eh gradient norm : 0.0015596 Eh/α predicted -0.2938724E-04 ( -57.56%) displ. norm : 0.4818555 α lambda -0.5876390E-04 maximum displ.: 0.2685807 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -144.5110350 -0.144511E+03 0.348E-02 1.02 0.0 T 2 -144.5110337 0.126498E-05 0.340E-02 1.02 1.0 T 3 -144.5110359 -0.219085E-05 0.198E-02 1.02 1.0 T 4 -144.5110362 -0.335649E-06 0.848E-03 1.02 1.1 T 5 -144.5110367 -0.452755E-06 0.187E-03 1.02 4.8 T 6 -144.5110367 -0.306966E-07 0.569E-04 1.02 15.8 T 7 -144.5110367 -0.102179E-08 0.535E-04 1.02 16.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.070 sec * total energy : -142.6142516 Eh change -0.6974003E-04 Eh gradient norm : 0.0015383 Eh/α predicted -0.3241528E-04 ( -53.52%) displ. norm : 0.4334719 α lambda -0.4923999E-04 maximum displ.: 0.2482495 α in ANC's #5, #3, #10, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -144.5114338 -0.144511E+03 0.301E-02 1.02 0.0 T 2 -144.5114326 0.114449E-05 0.292E-02 1.03 1.0 T 3 -144.5114344 -0.174818E-05 0.176E-02 1.02 1.0 T 4 -144.5114345 -0.160441E-06 0.101E-02 1.02 1.0 T 5 -144.5114351 -0.575957E-06 0.160E-03 1.02 5.6 T 6 -144.5114351 -0.301573E-07 0.516E-04 1.02 17.5 T 7 -144.5114351 0.175018E-08 0.604E-04 1.02 14.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.066 sec * total energy : -142.6143122 Eh change -0.6060366E-04 Eh gradient norm : 0.0014409 Eh/α predicted -0.2667997E-04 ( -55.98%) displ. norm : 0.4519944 α lambda -0.5728050E-04 maximum displ.: 0.2636880 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -144.5123194 -0.144512E+03 0.305E-02 1.03 0.0 T 2 -144.5123191 0.310622E-06 0.245E-02 1.03 1.0 T 3 -144.5123195 -0.433035E-06 0.200E-02 1.03 1.0 T 4 -144.5123205 -0.942900E-06 0.967E-03 1.03 1.0 T 5 -144.5123209 -0.451805E-06 0.225E-03 1.03 4.0 T 6 -144.5123210 -0.496028E-07 0.539E-04 1.03 16.7 T 7 -144.5123210 0.333605E-08 0.383E-04 1.03 23.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.072 sec * total energy : -142.6143871 Eh change -0.7484574E-04 Eh gradient norm : 0.0012798 Eh/α predicted -0.3124411E-04 ( -58.26%) displ. norm : 0.6375505 α lambda -0.8684320E-04 maximum displ.: 0.3733032 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -144.5124109 -0.144512E+03 0.397E-02 1.03 0.0 T 2 -144.5124091 0.183728E-05 0.303E-02 1.03 1.0 T 3 -144.5124076 0.149026E-05 0.293E-02 1.03 1.0 T 4 -144.5124125 -0.484271E-05 0.160E-02 1.03 1.0 T 5 -144.5124137 -0.120268E-05 0.244E-03 1.03 3.7 T 6 -144.5124138 -0.976762E-07 0.669E-04 1.03 13.5 T 7 -144.5124138 0.477857E-08 0.656E-04 1.03 13.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.069 sec * total energy : -142.6144996 Eh change -0.1125346E-03 Eh gradient norm : 0.0015720 Eh/α predicted -0.5126802E-04 ( -54.44%) displ. norm : 0.6969217 α lambda -0.1022901E-03 maximum displ.: 0.4113976 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -144.5128500 -0.144513E+03 0.406E-02 1.03 0.0 T 2 -144.5128441 0.592432E-05 0.304E-02 1.04 1.0 T 3 -144.5128338 0.102345E-04 0.370E-02 1.03 1.0 T 4 -144.5128509 -0.171070E-04 0.160E-02 1.03 1.0 T 5 -144.5128550 -0.404628E-05 0.337E-03 1.03 2.7 T 6 -144.5128552 -0.187555E-06 0.820E-04 1.03 11.0 T 7 -144.5128552 0.329123E-09 0.860E-04 1.03 10.5 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.069 sec * total energy : -142.6146289 Eh change -0.1293538E-03 Eh gradient norm : 0.0014816 Eh/α predicted -0.6218601E-04 ( -51.93%) displ. norm : 0.7771870 α lambda -0.1030895E-03 maximum displ.: 0.4584403 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -144.5111437 -0.144511E+03 0.447E-02 1.04 0.0 T 2 -144.5111333 0.104221E-04 0.370E-02 1.04 1.0 T 3 -144.5111345 -0.115954E-05 0.377E-02 1.04 1.0 T 4 -144.5111442 -0.968030E-05 0.179E-02 1.04 1.0 T 5 -144.5111508 -0.662525E-05 0.326E-03 1.04 2.8 T 6 -144.5111510 -0.208828E-06 0.863E-04 1.04 10.4 T 7 -144.5111510 0.149819E-08 0.106E-03 1.04 8.5 T 8 -144.5111510 -0.547877E-08 0.271E-04 1.04 33.3 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.067 sec * total energy : -142.6147597 Eh change -0.1307646E-03 Eh gradient norm : 0.0020640 Eh/α predicted -0.6538312E-04 ( -50.00%) displ. norm : 0.4964889 α lambda -0.1206052E-03 maximum displ.: 0.2884419 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -144.5133621 -0.144513E+03 0.292E-02 1.04 0.0 T 2 -144.5133511 0.110571E-04 0.342E-02 1.04 1.0 T 3 -144.5133672 -0.161390E-04 0.183E-02 1.04 1.0 T 4 -144.5133647 0.250970E-05 0.120E-02 1.04 1.0 T 5 -144.5133684 -0.374707E-05 0.291E-03 1.04 3.1 T 6 -144.5133687 -0.261251E-06 0.804E-04 1.04 11.2 T 7 -144.5133687 -0.108668E-08 0.806E-04 1.04 11.2 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.085 sec * total energy : -142.6148494 Eh change -0.8967086E-04 Eh gradient norm : 0.0017057 Eh/α predicted -0.7517077E-04 ( -16.17%) displ. norm : 0.9366849 α lambda -0.1049214E-03 maximum displ.: 0.5532552 α in ANC's #5, #3, #8, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -144.5083914 -0.144508E+03 0.569E-02 1.05 0.0 T 2 -144.5083514 0.400311E-04 0.609E-02 1.05 1.0 T 3 -144.5084062 -0.548500E-04 0.390E-02 1.04 1.0 T 4 -144.5084007 0.553505E-05 0.244E-02 1.04 1.0 T 5 -144.5084149 -0.142119E-04 0.583E-03 1.05 1.5 T 6 -144.5084158 -0.862207E-06 0.160E-03 1.04 5.6 T 7 -144.5084158 -0.452434E-08 0.144E-03 1.04 6.3 T 8 -144.5084158 -0.758527E-08 0.446E-04 1.04 20.2 T 9 -144.5084158 -0.208632E-08 0.181E-04 1.04 49.7 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.068 sec * total energy : -142.6149496 Eh change -0.1001997E-03 Eh gradient norm : 0.0033913 Eh/α predicted -0.7292114E-04 ( -27.22%) displ. norm : 0.2978851 α lambda -0.7603405E-04 maximum displ.: 0.1719164 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -144.5100737 -0.144510E+03 0.187E-02 1.04 0.0 T 2 -144.5100688 0.490203E-05 0.235E-02 1.05 1.0 T 3 -144.5100764 -0.763074E-05 0.107E-02 1.04 1.0 T 4 -144.5100759 0.577608E-06 0.816E-03 1.04 1.1 T 5 -144.5100769 -0.994258E-06 0.181E-03 1.05 5.0 T 6 -144.5100769 -0.789480E-07 0.594E-04 1.04 15.2 T 7 -144.5100769 -0.162572E-10 0.580E-04 1.04 15.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.078 sec * total energy : -142.6150122 Eh change -0.6266379E-04 Eh gradient norm : 0.0021392 Eh/α predicted -0.4139165E-04 ( -33.95%) displ. norm : 0.4219030 α lambda -0.1091603E-03 maximum displ.: 0.2395149 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -144.5122752 -0.144512E+03 0.277E-02 1.04 0.0 T 2 -144.5122635 0.116906E-04 0.348E-02 1.05 1.0 T 3 -144.5122815 -0.179613E-04 0.160E-02 1.04 1.0 T 4 -144.5122806 0.820291E-06 0.130E-02 1.04 1.0 T 5 -144.5122825 -0.185541E-05 0.298E-03 1.04 3.0 T 6 -144.5122826 -0.125233E-06 0.109E-03 1.04 8.3 T 7 -144.5122826 -0.290359E-08 0.794E-04 1.04 11.4 T 8 -144.5122826 -0.377631E-08 0.344E-04 1.04 26.2 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.075 sec * total energy : -142.6150973 Eh change -0.8506425E-04 Eh gradient norm : 0.0016067 Eh/α predicted -0.6429876E-04 ( -24.41%) displ. norm : 0.7722875 α lambda -0.1016753E-03 maximum displ.: 0.4360567 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -144.5112201 -0.144511E+03 0.499E-02 1.04 0.0 T 2 -144.5111818 0.383362E-04 0.591E-02 1.05 1.0 T 3 -144.5112385 -0.566763E-04 0.301E-02 1.04 1.0 T 4 -144.5112377 0.832363E-06 0.245E-02 1.04 1.0 T 5 -144.5112429 -0.528883E-05 0.616E-03 1.04 1.5 T 6 -144.5112434 -0.492008E-06 0.191E-03 1.04 4.7 T 7 -144.5112434 -0.495947E-08 0.138E-03 1.04 6.5 T 8 -144.5112435 -0.163762E-07 0.531E-04 1.04 17.0 T 9 -144.5112435 -0.182760E-08 0.310E-04 1.04 29.1 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.068 sec * total energy : -142.6152021 Eh change -0.1048238E-03 Eh gradient norm : 0.0026473 Eh/α predicted -0.6431466E-04 ( -38.64%) displ. norm : 0.2550541 α lambda -0.6246282E-04 maximum displ.: 0.1342550 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -144.5121006 -0.144512E+03 0.193E-02 1.04 0.0 T 2 -144.5120980 0.259508E-05 0.226E-02 1.04 1.0 T 3 -144.5121021 -0.417288E-05 0.105E-02 1.04 1.0 T 4 -144.5121022 -0.614232E-07 0.976E-03 1.04 1.0 T 5 -144.5121026 -0.418256E-06 0.184E-03 1.04 4.9 T 6 -144.5121027 -0.391460E-07 0.762E-04 1.04 11.8 T 7 -144.5121027 0.362917E-09 0.537E-04 1.04 16.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.071 sec * total energy : -142.6152531 Eh change -0.5095950E-04 Eh gradient norm : 0.0018842 Eh/α predicted -0.3326402E-04 ( -34.72%) displ. norm : 0.6655803 α lambda -0.9032081E-04 maximum displ.: 0.3586930 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -144.5097642 -0.144510E+03 0.484E-02 1.04 0.0 T 2 -144.5097510 0.132478E-04 0.582E-02 1.04 1.0 T 3 -144.5097724 -0.214595E-04 0.257E-02 1.04 1.0 T 4 -144.5097716 0.797662E-06 0.242E-02 1.04 1.0 T 5 -144.5097747 -0.309379E-05 0.430E-03 1.04 2.1 T 6 -144.5097750 -0.289418E-06 0.147E-03 1.04 6.1 T 7 -144.5097750 0.810860E-08 0.124E-03 1.04 7.3 T 8 -144.5097750 -0.187459E-07 0.524E-04 1.04 17.2 T 9 -144.5097750 -0.663135E-09 0.228E-04 1.04 39.6 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.072 sec * total energy : -142.6153344 Eh change -0.8129700E-04 Eh gradient norm : 0.0024286 Eh/α predicted -0.5405534E-04 ( -33.51%) displ. norm : 0.1194106 α lambda -0.3675813E-04 maximum displ.: 0.0667890 α in ANC's #3, #6, #14, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -144.5121896 -0.144512E+03 0.129E-02 1.04 0.0 T 2 -144.5121886 0.995991E-06 0.199E-02 1.04 1.0 T 3 -144.5121903 -0.171894E-05 0.511E-03 1.04 1.8 T 4 -144.5121903 0.385909E-07 0.362E-03 1.04 2.5 T 5 -144.5121904 -0.116073E-06 0.136E-03 1.04 6.6 T 6 -144.5121904 -0.133512E-07 0.380E-04 1.04 23.7 T 7 -144.5121904 -0.605922E-09 0.354E-04 1.04 25.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.068 sec * total energy : -142.6153609 Eh change -0.2650966E-04 Eh gradient norm : 0.0015080 Eh/α predicted -0.1864176E-04 ( -29.68%) displ. norm : 0.3133567 α lambda -0.4196229E-04 maximum displ.: 0.1923313 α in ANC's #3, #5, #9, ... * RMSD in coord.: 0.7332660 α energy gain -0.1517770E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0166112499274457E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010206 0.010214 0.010238 0.010306 0.010383 0.010541 0.010585 0.010656 0.010684 0.010741 0.010877 Highest eigenvalues 1.420431 1.457801 1.466800 1.477659 1.487999 1.813584 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -144.5138145 -0.144514E+03 0.227E-02 1.04 0.0 T 2 -144.5138128 0.171162E-05 0.277E-02 1.04 1.0 T 3 -144.5138163 -0.351590E-05 0.126E-02 1.04 1.0 T 4 -144.5138164 -0.972954E-07 0.527E-03 1.04 1.7 T 5 -144.5138167 -0.354043E-06 0.288E-03 1.04 3.1 T 6 -144.5138168 -0.108784E-06 0.650E-04 1.04 13.9 T 7 -144.5138168 0.332261E-08 0.505E-04 1.04 17.9 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.070 sec * total energy : -142.6154010 Eh change -0.4014112E-04 Eh gradient norm : 0.0021823 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0267624 α lambda -0.1879868E-04 maximum displ.: 0.0137056 α in ANC's #4, #12, #44, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -144.5133663 -0.144513E+03 0.540E-03 1.04 0.0 T 2 -144.5133662 0.824300E-07 0.768E-03 1.04 1.2 T 3 -144.5133664 -0.234210E-06 0.235E-03 1.04 3.8 T 4 -144.5133664 0.131356E-07 0.154E-03 1.04 5.9 T 5 -144.5133665 -0.255174E-07 0.605E-04 1.04 14.9 T 6 -144.5133665 -0.334319E-08 0.214E-04 1.04 42.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.090 sec * total energy : -142.6154151 Eh change -0.1407917E-04 Eh gradient norm : 0.0007417 Eh/α predicted -0.9477064E-05 ( -32.69%) displ. norm : 0.0881206 α lambda -0.1978312E-04 maximum displ.: 0.0479541 α in ANC's #4, #12, #44, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -144.5126955 -0.144513E+03 0.120E-02 1.04 0.0 T 2 -144.5126941 0.142503E-05 0.196E-02 1.04 1.0 T 3 -144.5126964 -0.227068E-05 0.427E-03 1.04 2.1 T 4 -144.5126961 0.253514E-06 0.378E-03 1.04 2.4 T 5 -144.5126964 -0.292014E-06 0.900E-04 1.04 10.0 T 6 -144.5126964 -0.678693E-08 0.492E-04 1.04 18.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.088 sec * total energy : -142.6154327 Eh change -0.1754499E-04 Eh gradient norm : 0.0019733 Eh/α predicted -0.9926228E-05 ( -43.42%) displ. norm : 0.0781389 α lambda -0.1265059E-04 maximum displ.: 0.0454374 α in ANC's #4, #12, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -144.5128232 -0.144513E+03 0.706E-03 1.04 0.0 T 2 -144.5128229 0.334423E-06 0.978E-03 1.04 1.0 T 3 -144.5128234 -0.500064E-06 0.335E-03 1.04 2.7 T 4 -144.5128233 0.993954E-07 0.213E-03 1.04 4.2 T 5 -144.5128234 -0.122433E-06 0.364E-04 1.04 24.8 T 6 -144.5128234 -0.132979E-08 0.281E-04 1.04 32.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.068 sec * total energy : -142.6154490 Eh change -0.1637139E-04 Eh gradient norm : 0.0017377 Eh/α predicted -0.6422019E-05 ( -60.77%) displ. norm : 0.1771969 α lambda -0.2687935E-04 maximum displ.: 0.1028767 α in ANC's #4, #7, #12, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -144.5131750 -0.144513E+03 0.146E-02 1.04 0.0 T 2 -144.5131751 -0.639298E-07 0.144E-02 1.04 1.0 T 3 -144.5131757 -0.583123E-06 0.870E-03 1.04 1.0 T 4 -144.5131757 -0.780016E-07 0.323E-03 1.04 2.8 T 5 -144.5131759 -0.121092E-06 0.176E-03 1.04 5.1 T 6 -144.5131759 -0.520361E-07 0.476E-04 1.04 18.9 T 7 -144.5131759 0.353862E-08 0.481E-04 1.04 18.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.079 sec * total energy : -142.6154727 Eh change -0.2365305E-04 Eh gradient norm : 0.0013538 Eh/α predicted -0.1363265E-04 ( -42.36%) displ. norm : 0.1901303 α lambda -0.2752877E-04 maximum displ.: 0.1142104 α in ANC's #4, #7, #12, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -144.5133298 -0.144513E+03 0.208E-02 1.05 0.0 T 2 -144.5133262 0.356301E-05 0.298E-02 1.05 1.0 T 3 -144.5133320 -0.583094E-05 0.962E-03 1.05 1.0 T 4 -144.5133321 -0.394014E-07 0.799E-03 1.05 1.1 T 5 -144.5133323 -0.195640E-06 0.303E-03 1.05 3.0 T 6 -144.5133324 -0.848145E-07 0.797E-04 1.05 11.3 T 7 -144.5133324 -0.216696E-08 0.536E-04 1.05 16.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.072 sec * total energy : -142.6154828 Eh change -0.1012407E-04 Eh gradient norm : 0.0022571 Eh/α predicted -0.1398770E-04 ( 38.16%) displ. norm : 0.0311729 α lambda -0.1676093E-04 maximum displ.: 0.0197182 α in ANC's #4, #7, #12, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -144.5134579 -0.144513E+03 0.573E-03 1.04 0.0 T 2 -144.5134578 0.158029E-06 0.646E-03 1.04 1.4 T 3 -144.5134581 -0.308186E-06 0.343E-03 1.04 2.6 T 4 -144.5134581 -0.158602E-07 0.214E-03 1.04 4.2 T 5 -144.5134581 -0.342714E-07 0.674E-04 1.04 13.4 T 6 -144.5134582 -0.609325E-08 0.246E-04 1.04 36.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.069 sec * total energy : -142.6154962 Eh change -0.1341158E-04 Eh gradient norm : 0.0013844 Eh/α predicted -0.8395689E-05 ( -37.40%) displ. norm : 0.1085003 α lambda -0.2491845E-04 maximum displ.: 0.0673878 α in ANC's #4, #7, #9, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -144.5136283 -0.144514E+03 0.141E-02 1.03 0.0 T 2 -144.5136265 0.175534E-05 0.196E-02 1.03 1.0 T 3 -144.5136293 -0.281581E-05 0.680E-03 1.03 1.3 T 4 -144.5136292 0.122377E-06 0.551E-03 1.03 1.6 T 5 -144.5136295 -0.263957E-06 0.124E-03 1.03 7.3 T 6 -144.5136295 -0.220940E-07 0.617E-04 1.03 14.6 T 7 -144.5136295 -0.422091E-09 0.447E-04 1.03 20.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.071 sec * total energy : -142.6155161 Eh change -0.1985060E-04 Eh gradient norm : 0.0013505 Eh/α predicted -0.1253290E-04 ( -36.86%) displ. norm : 0.0885058 α lambda -0.1117714E-04 maximum displ.: 0.0565501 α in ANC's #4, #7, #9, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -144.5135175 -0.144514E+03 0.677E-03 1.03 0.0 T 2 -144.5135172 0.316856E-06 0.941E-03 1.03 1.0 T 3 -144.5135177 -0.514782E-06 0.309E-03 1.03 2.9 T 4 -144.5135177 0.331327E-07 0.210E-03 1.03 4.3 T 5 -144.5135177 -0.481208E-07 0.848E-04 1.03 10.6 T 6 -144.5135177 -0.118199E-07 0.189E-04 1.03 47.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.078 sec * total energy : -142.6155316 Eh change -0.1557475E-04 Eh gradient norm : 0.0011541 Eh/α predicted -0.5608282E-05 ( -63.99%) displ. norm : 0.2263357 α lambda -0.3015998E-04 maximum displ.: 0.1403398 α in ANC's #4, #7, #9, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -144.5132242 -0.144513E+03 0.182E-02 1.04 0.0 T 2 -144.5132240 0.222352E-06 0.204E-02 1.04 1.0 T 3 -144.5132251 -0.115802E-05 0.931E-03 1.04 1.0 T 4 -144.5132250 0.151925E-06 0.579E-03 1.04 1.6 T 5 -144.5132254 -0.374894E-06 0.227E-03 1.04 4.0 T 6 -144.5132254 -0.365207E-07 0.512E-04 1.04 17.6 T 7 -144.5132254 -0.211239E-08 0.434E-04 1.04 20.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.085 sec * total energy : -142.6155664 Eh change -0.3473993E-04 Eh gradient norm : 0.0006472 Eh/α predicted -0.1542417E-04 ( -55.60%) displ. norm : 0.2887631 α lambda -0.2488037E-04 maximum displ.: 0.1809291 α in ANC's #4, #7, #9, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -144.5127510 -0.144513E+03 0.188E-02 1.04 0.0 T 2 -144.5127503 0.673182E-06 0.199E-02 1.04 1.0 T 3 -144.5127517 -0.135058E-05 0.108E-02 1.04 1.0 T 4 -144.5127515 0.205526E-06 0.810E-03 1.04 1.1 T 5 -144.5127520 -0.559550E-06 0.196E-03 1.04 4.6 T 6 -144.5127521 -0.618434E-07 0.414E-04 1.04 21.8 T 7 -144.5127521 0.202931E-10 0.363E-04 1.04 24.9 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.069 sec * total energy : -142.6155947 Eh change -0.2829052E-04 Eh gradient norm : 0.0011046 Eh/α predicted -0.1290539E-04 ( -54.38%) displ. norm : 0.2431056 α lambda -0.1750690E-04 maximum displ.: 0.1544527 α in ANC's #4, #7, #9, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -144.5127837 -0.144513E+03 0.146E-02 1.04 0.0 T 2 -144.5127832 0.505482E-06 0.111E-02 1.04 1.0 T 3 -144.5127829 0.282272E-06 0.112E-02 1.04 1.0 T 4 -144.5127841 -0.119978E-05 0.612E-03 1.04 1.5 T 5 -144.5127844 -0.259851E-06 0.116E-03 1.04 7.8 T 6 -144.5127844 -0.402173E-07 0.467E-04 1.04 19.3 T 7 -144.5127844 0.634685E-09 0.347E-04 1.04 26.0 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.068 sec * total energy : -142.6156172 Eh change -0.2248947E-04 Eh gradient norm : 0.0009930 Eh/α predicted -0.8986886E-05 ( -60.04%) displ. norm : 0.2351442 α lambda -0.1852185E-04 maximum displ.: 0.1511736 α in ANC's #4, #7, #9, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -144.5133391 -0.144513E+03 0.143E-02 1.03 0.0 T 2 -144.5133379 0.116122E-05 0.125E-02 1.03 1.0 T 3 -144.5133390 -0.108520E-05 0.101E-02 1.03 1.0 T 4 -144.5133397 -0.689146E-06 0.591E-03 1.03 1.5 T 5 -144.5133400 -0.363553E-06 0.106E-03 1.03 8.5 T 6 -144.5133401 -0.124496E-07 0.586E-04 1.03 15.4 T 7 -144.5133401 0.226265E-09 0.326E-04 1.03 27.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.070 sec * total energy : -142.6156406 Eh change -0.2347144E-04 Eh gradient norm : 0.0005614 Eh/α predicted -0.9490542E-05 ( -59.57%) displ. norm : 0.2299596 α lambda -0.1596549E-04 maximum displ.: 0.1507994 α in ANC's #4, #7, #9, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -144.5135292 -0.144514E+03 0.149E-02 1.03 0.0 T 2 -144.5135279 0.130248E-05 0.146E-02 1.03 1.0 T 3 -144.5135298 -0.186267E-05 0.949E-03 1.03 1.0 T 4 -144.5135300 -0.202252E-06 0.599E-03 1.03 1.5 T 5 -144.5135303 -0.350475E-06 0.129E-03 1.03 7.0 T 6 -144.5135303 -0.303745E-07 0.509E-04 1.03 17.7 T 7 -144.5135303 0.135790E-08 0.365E-04 1.03 24.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.078 sec * total energy : -142.6156596 Eh change -0.1898025E-04 Eh gradient norm : 0.0004294 Eh/α predicted -0.8171528E-05 ( -56.95%) displ. norm : 0.1665040 α lambda -0.9475363E-05 maximum displ.: 0.1131287 α in ANC's #4, #7, #9, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -144.5137780 -0.144514E+03 0.104E-02 1.03 0.0 T 2 -144.5137778 0.193829E-06 0.105E-02 1.03 1.0 T 3 -144.5137782 -0.398319E-06 0.638E-03 1.03 1.4 T 4 -144.5137782 0.279985E-08 0.292E-03 1.03 3.1 T 5 -144.5137783 -0.121062E-06 0.881E-04 1.03 10.2 T 6 -144.5137783 -0.172375E-07 0.332E-04 1.03 27.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.069 sec * total energy : -142.6156713 Eh change -0.1168905E-04 Eh gradient norm : 0.0004418 Eh/α predicted -0.4797044E-05 ( -58.96%) displ. norm : 0.1102190 α lambda -0.6203466E-05 maximum displ.: 0.0773593 α in ANC's #4, #7, #9, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -144.5139836 -0.144514E+03 0.651E-03 1.03 0.0 T 2 -144.5139835 0.649194E-07 0.628E-03 1.03 1.4 T 3 -144.5139836 -0.109981E-06 0.433E-03 1.03 2.1 T 4 -144.5139836 -0.175439E-07 0.179E-03 1.03 5.0 T 5 -144.5139837 -0.441360E-07 0.471E-04 1.03 19.1 T 6 -144.5139837 -0.497027E-08 0.182E-04 1.03 49.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.071 sec * total energy : -142.6156797 Eh change -0.8363616E-05 Eh gradient norm : 0.0003953 Eh/α predicted -0.3119388E-05 ( -62.70%) displ. norm : 0.0951736 α lambda -0.6105860E-05 maximum displ.: 0.0672695 α in ANC's #4, #7, #9, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -144.5139415 -0.144514E+03 0.546E-03 1.03 0.0 T 2 -144.5139414 0.762102E-07 0.519E-03 1.03 1.7 T 3 -144.5139415 -0.792469E-07 0.398E-03 1.03 2.3 T 4 -144.5139415 -0.562886E-07 0.104E-03 1.03 8.7 T 5 -144.5139416 -0.174477E-07 0.535E-04 1.03 16.9 T 6 -144.5139416 -0.759752E-08 0.121E-04 1.03 74.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.069 sec * total energy : -142.6156880 Eh change -0.8371913E-05 Eh gradient norm : 0.0002993 Eh/α predicted -0.3070155E-05 ( -63.33%) displ. norm : 0.1073563 α lambda -0.7053677E-05 maximum displ.: 0.0748051 α in ANC's #4, #6, #11, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -144.5138322 -0.144514E+03 0.596E-03 1.03 0.0 T 2 -144.5138322 0.297862E-07 0.491E-03 1.03 1.8 T 3 -144.5138322 0.199383E-07 0.485E-03 1.03 1.9 T 4 -144.5138323 -0.103703E-06 0.132E-03 1.03 6.8 T 5 -144.5138323 -0.199341E-07 0.483E-04 1.03 18.7 T 6 -144.5138323 -0.233970E-08 0.137E-04 1.03 65.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.072 sec * total energy : -142.6156973 Eh change -0.9293042E-05 Eh gradient norm : 0.0002535 Eh/α predicted -0.3548189E-05 ( -61.82%) displ. norm : 0.1176757 α lambda -0.6808948E-05 maximum displ.: 0.0814346 α in ANC's #4, #6, #11, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -144.5137756 -0.144514E+03 0.640E-03 1.03 0.0 T 2 -144.5137756 -0.678068E-08 0.467E-03 1.03 1.9 T 3 -144.5137755 0.109198E-06 0.589E-03 1.03 1.5 T 4 -144.5137757 -0.151458E-06 0.121E-03 1.03 7.5 T 5 -144.5137757 -0.226814E-07 0.502E-04 1.03 17.9 T 6 -144.5137757 -0.216374E-08 0.134E-04 1.03 67.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.069 sec * total energy : -142.6157060 Eh change -0.8706833E-05 Eh gradient norm : 0.0002876 Eh/α predicted -0.3427748E-05 ( -60.63%) displ. norm : 0.1063951 α lambda -0.5351767E-05 maximum displ.: 0.0738084 α in ANC's #4, #6, #11, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -144.5136555 -0.144514E+03 0.573E-03 1.03 0.0 T 2 -144.5136554 0.198899E-07 0.390E-03 1.03 2.3 T 3 -144.5136551 0.313009E-06 0.568E-03 1.03 1.6 T 4 -144.5136555 -0.351059E-06 0.142E-03 1.03 6.4 T 5 -144.5136555 -0.614013E-07 0.433E-04 1.03 20.8 T 6 -144.5136555 -0.407891E-08 0.161E-04 1.03 56.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.067 sec * total energy : -142.6157130 Eh change -0.6945990E-05 Eh gradient norm : 0.0002937 Eh/α predicted -0.2691527E-05 ( -61.25%) displ. norm : 0.0930449 α lambda -0.4632441E-05 maximum displ.: 0.0644075 α in ANC's #4, #11, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -144.5136518 -0.144514E+03 0.499E-03 1.03 0.0 T 2 -144.5136518 0.104021E-07 0.346E-03 1.03 2.6 T 3 -144.5136516 0.172522E-06 0.486E-03 1.03 1.9 T 4 -144.5136518 -0.200821E-06 0.104E-03 1.03 8.6 T 5 -144.5136518 -0.342607E-07 0.328E-04 1.03 27.5 T 6 -144.5136518 -0.257756E-08 0.134E-04 1.03 67.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.070 sec * total energy : -142.6157193 Eh change -0.6268329E-05 Eh gradient norm : 0.0002463 Eh/α predicted -0.2327493E-05 ( -62.87%) displ. norm : 0.1046542 α lambda -0.5562002E-05 maximum displ.: 0.0714252 α in ANC's #4, #11, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -144.5136792 -0.144514E+03 0.575E-03 1.03 0.0 T 2 -144.5136792 0.444034E-07 0.361E-03 1.03 2.5 T 3 -144.5136786 0.579729E-06 0.368E-03 1.03 2.5 T 4 -144.5136793 -0.650275E-06 0.230E-03 1.03 3.9 T 5 -144.5136793 -0.759072E-07 0.459E-04 1.03 19.7 T 6 -144.5136793 -0.144104E-07 0.144E-04 1.03 62.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.073 sec * total energy : -142.6157269 Eh change -0.7659856E-05 Eh gradient norm : 0.0002324 Eh/α predicted -0.2795880E-05 ( -63.50%) displ. norm : 0.1487293 α lambda -0.8038311E-05 maximum displ.: 0.1000201 α in ANC's #4, #11, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -144.5136039 -0.144514E+03 0.824E-03 1.03 0.0 T 2 -144.5136039 -0.966068E-08 0.596E-03 1.03 1.5 T 3 -144.5136038 0.117202E-06 0.631E-03 1.03 1.4 T 4 -144.5136040 -0.228729E-06 0.173E-03 1.03 5.2 T 5 -144.5136040 -0.340031E-07 0.569E-04 1.03 15.8 T 6 -144.5136041 -0.111898E-07 0.175E-04 1.03 51.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.067 sec * total energy : -142.6157376 Eh change -0.1068737E-04 Eh gradient norm : 0.0002752 Eh/α predicted -0.4059852E-05 ( -62.01%) displ. norm : 0.1985042 α lambda -0.9716925E-05 maximum displ.: 0.1327936 α in ANC's #4, #11, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -144.5136085 -0.144514E+03 0.114E-02 1.03 0.0 T 2 -144.5136085 -0.470087E-08 0.942E-03 1.03 1.0 T 3 -144.5136086 -0.444641E-07 0.815E-03 1.03 1.1 T 4 -144.5136087 -0.172436E-06 0.237E-03 1.03 3.8 T 5 -144.5136088 -0.731004E-07 0.101E-03 1.03 8.9 T 6 -144.5136088 -0.144964E-07 0.268E-04 1.03 33.7 T 7 -144.5136088 0.369766E-10 0.281E-04 1.03 32.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.084 sec * total energy : -142.6157498 Eh change -0.1214975E-04 Eh gradient norm : 0.0003407 Eh/α predicted -0.4944048E-05 ( -59.31%) displ. norm : 0.1955398 α lambda -0.7880115E-05 maximum displ.: 0.1314350 α in ANC's #4, #11, #2, ... * RMSD in coord.: 0.2687097 α energy gain -0.3888581E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0148930398806473E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010187 0.010200 0.010242 0.010306 0.010371 0.010513 0.010576 0.010652 0.010673 0.010734 0.010853 Highest eigenvalues 1.419639 1.456305 1.466399 1.476816 1.488306 1.815516 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -144.5136357 -0.144514E+03 0.110E-02 1.03 0.0 T 2 -144.5136355 0.155937E-06 0.102E-02 1.03 1.0 T 3 -144.5136357 -0.201173E-06 0.778E-03 1.03 1.2 T 4 -144.5136359 -0.207075E-06 0.230E-03 1.03 3.9 T 5 -144.5136360 -0.337523E-07 0.969E-04 1.03 9.3 T 6 -144.5136360 -0.610484E-08 0.227E-04 1.03 39.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.068 sec * total energy : -142.6157593 Eh change -0.9543461E-05 Eh gradient norm : 0.0003399 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0160834 α lambda -0.1355939E-06 maximum displ.: 0.0088569 α in ANC's #4, #10, #16, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -144.5137884 -0.144514E+03 0.207E-03 1.03 0.0 T 2 -144.5137883 0.854523E-07 0.306E-03 1.03 2.9 T 3 -144.5137885 -0.132619E-06 0.977E-04 1.03 9.2 T 4 -144.5137885 0.196495E-07 0.966E-04 1.03 9.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.072 sec * total energy : -142.6157614 Eh change -0.2086014E-05 Eh gradient norm : 0.0002499 Eh/α predicted -0.8560077E-06 ( -58.96%) displ. norm : 0.0705016 α lambda -0.5793387E-05 maximum displ.: 0.0356648 α in ANC's #4, #10, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0173025 Eh -10.8575 kcal/mol total RMSD : 1.1139239 a0 0.5895 Å total power (kW/mol): -0.6680543 (step) -3.0759 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 14.769 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.602 sec ( 4.075%) ANC generation ... 0 min, 0.093 sec ( 0.631%) coordinate transformation ... 0 min, 0.007 sec ( 0.046%) single point calculation ... 0 min, 13.992 sec ( 94.739%) optimization log ... 0 min, 0.042 sec ( 0.281%) hessian update ... 0 min, 0.009 sec ( 0.058%) rational function ... 0 min, 0.017 sec ( 0.113%) ================ final structure: ================ 123 xtb: 6.5.1 (b24c23e) N -2.86301555909396 -3.38774256271590 2.27189631979402 C -3.17383786388105 -4.01932513178031 1.01696474722263 C -2.96466864770392 -5.52261508931712 1.19904884357642 N -3.68739957699324 -5.94772315821585 2.39474625485873 C -5.01418012472208 -6.41011845464977 2.03780940069687 C -5.92519906713178 -6.41529611928048 3.25763855685408 N -5.84080289579234 -5.16786513678900 3.99118352678987 Mo -4.09055075596561 -4.09985019054674 3.78527129922701 N -2.67991616157514 -5.15017027484630 4.76880426081279 C -1.95387987925744 -6.16313149293213 4.03884807707598 C -2.93220428737265 -6.93420444761958 3.15296925086120 H -1.44097380161200 -6.87920695281629 4.69018862971709 H -1.18533615559750 -5.69372772787297 3.40174006309401 H -3.61552085830217 -7.48804633974034 3.80151285869091 H -2.41768552873856 -7.65234276683840 2.49307417253706 H -6.94066762035437 -6.60728851749463 2.87929724677125 H -5.67248092752605 -7.27611639063209 3.90706812096440 H -5.42867798473136 -5.70591693804560 1.30803088279730 H -4.98483467947696 -7.41514212273643 1.57774100266321 H -2.54001990439212 -3.68109732340463 0.18992753327001 H -4.22605573429592 -3.83291211112825 0.70945702798581 H -1.89635576465910 -5.69576631827367 1.34349224162612 H -3.28590427530295 -6.09220083309444 0.31334633975920 C -3.11222902683994 -1.03545192260337 1.58182522732490 C -2.17935035800180 -2.11179783071137 2.18241371509941 C -1.76987578147446 -1.67330403291169 3.59444593178858 C -0.88547800559244 -2.15808934670723 1.31760752098143 C 0.12986022473477 -3.19546522580085 1.79051258682909 C 1.27516535100662 -3.42477474439414 0.79702010258695 C 0.85872030265528 -4.27587759201969 -0.40231218450051 C 1.95341893363202 -4.26650137132224 -1.47680087337865 C 3.35241136753863 -4.18391527366482 -0.85249485742864 C 3.36270084450638 -4.86529108284451 0.51133850717138 C 2.46213788667215 -4.10899639671266 1.49711165927466 C -6.95015830783246 -3.83740517034374 5.75479726544497 C -7.12641386778173 -4.83956008778977 4.60923571461962 C -7.80596741041755 -6.07206087147403 5.25792599718827 C -8.11127678343220 -4.25013961057284 3.55576039073701 C -7.60243111791288 -2.96006185177756 2.91536429862552 C -8.21127078129261 -2.62827095374908 1.54562258035202 C -9.74043375282624 -2.66104846083904 1.55127621009821 C -10.29827918586742 -2.05610925738754 0.25633574186173 C -9.39034642589776 -2.35496910830184 -0.94447236327284 C -8.64896250294823 -3.67105810316082 -0.73632043531497 C -7.67377801721247 -3.55184978298675 0.44070042549531 C -3.10292946784268 -3.93412360120007 6.83959250497604 C -2.53141680590390 -5.21286756604575 6.21474052063665 C -3.35102878717025 -6.40685452425073 6.76058908396498 C -1.06708589075786 -5.36563251449583 6.71377641034298 C -0.12087458857353 -4.28655830630550 6.19178948235358 C 1.36201090670340 -4.60938631995717 6.40937539549208 C 1.72725852714603 -4.67668727325701 7.89384161500372 C 3.21288992678670 -4.97471144799981 8.08315085714953 C 4.06907749001178 -3.92015759560935 7.38934876321250 C 3.71833424339786 -3.85164448271442 5.90649820862973 C 2.23305448913939 -3.55442134759178 5.72193198699951 H -4.04682021342270 -1.04237599421468 2.14099642595836 H -3.32662061523920 -1.24394350104201 0.53497390308824 H -2.66107424616440 -0.04878964585426 1.65479104975135 H -1.00867835500201 -0.89660351788574 3.55054014150952 H -1.38477658648455 -2.53255883110034 4.13743899697896 H -2.63232685309423 -1.28814085783976 4.12512909524841 H -1.13953773018284 -2.34042125932669 0.27234353291552 H -0.42920265312549 -1.16608713695505 1.35337494360244 H -0.38754783931049 -4.13845398203270 1.97722349781920 H 0.55515970467302 -2.86114028034996 2.73851919043756 H 1.59746540736485 -2.44657027922309 0.42368759543687 H -0.07368016094768 -3.90799006422117 -0.83271370725324 H 0.67736046786809 -5.29715395826565 -0.05952885836280 H 1.86931078187622 -5.17267052752565 -2.08102968822467 H 1.80701174446500 -3.41501373024696 -2.14494889371223 H 3.64708749181877 -3.14021112917411 -0.72651134918793 H 4.08314497438132 -4.65243380153919 -1.51484446487761 H 3.01346175578474 -5.89314567475438 0.39274913063279 H 4.38119993728736 -4.91041764254765 0.90230780086579 H 2.08420273831514 -4.80977007422455 2.24539730955775 H 3.04614478939294 -3.35185269380345 2.02430524395820 H -6.44493259662836 -4.31682532715421 6.59171274494645 H -6.35368706231079 -3.00197278942726 5.41986631995394 H -7.92105432743474 -3.48066933546261 6.09337305180112 H -8.62631040679210 -5.73729167513433 5.88870941483298 H -7.09126740444874 -6.60433134428522 5.88291728843670 H -8.21493950463112 -6.76644648858023 4.52846389584381 H -9.07510922334049 -4.07780984634121 4.03874359287166 H -8.26962293994820 -5.00190316487148 2.77983511817304 H -7.80638093235783 -2.12679455240990 3.59222733460034 H -6.50670379184703 -3.04398991866248 2.80230272133894 H -7.90795403282408 -1.60163320346217 1.30819427814670 H -10.12112418286477 -2.10448393058787 2.40981769516053 H -10.07743553090347 -3.69317799387796 1.65409260719857 H -10.40073602864862 -0.97477743513713 0.36808053285190 H -11.29654923547213 -2.46070013984560 0.07627716692405 H -9.98564747443247 -2.39759381882214 -1.85863501866152 H -8.65624489237463 -1.55621529006490 -1.06847288675387 H -9.37811674284292 -4.46097907419432 -0.54405252019208 H -8.10267465333144 -3.94350174084173 -1.64209420835234 H -6.71715114134725 -3.15566713056513 0.09032598035636 H -7.48322756159204 -4.54645203557277 0.84836452878507 H -2.90805893807387 -3.91756388486662 7.90996596094797 H -2.65135252283441 -3.06156584815659 6.37353277747660 H -4.17641066501739 -3.89548270856744 6.66801576903346 H -2.92327634429920 -7.35626394308699 6.44221028110929 H -3.38163325402124 -6.39420980375695 7.84793312596218 H -4.36880607744162 -6.33317645993845 6.37400294620200 H -1.09291497474537 -5.33942575308783 7.80445662992647 H -0.67269681501748 -6.34528384499857 6.43419742083513 H -0.34817167932655 -3.33391056753845 6.67264822744693 H -0.29649958376760 -4.16701243024980 5.12062990592816 H 1.57867739118101 -5.58438765753329 5.95508165563219 H 1.48617822244234 -3.72045203993817 8.36460077336621 H 1.13976239824529 -5.45215332754021 8.38832344968158 H 3.45030051589639 -5.00495150029974 9.14938517001424 H 3.44088291938705 -5.95797335895761 7.66313449730142 H 5.12841079317753 -4.15737533793378 7.51346795970194 H 3.88761260867340 -2.94587943871173 7.84980096067525 H 4.31447820223656 -3.07714722071374 5.41794590458100 H 3.95962246369099 -4.80670989319337 5.43279311278763 H 1.99426795823833 -3.52047765803359 4.65682913364007 H 2.00516508517740 -2.57282465901586 6.14482721170993 N -4.58968867993962 -2.50718108610838 4.35664780918789 N -4.77583320233877 -1.25238697851824 4.85994264845225 H -5.66721691397678 -0.84181405452998 4.58260024553898 H -4.66411635399777 -1.21475626943167 5.87465224136219 Bond Distances (Angstroems) --------------------------- N1-C2=1.4389 N1-Mo8=2.0747 N1-C25=1.4503 C2-N1=1.4389 C2-C3=1.5287 C2-H20=1.0955 C2-H21=1.1120 C3-C2=1.5287 C3-N4=1.4604 C3-H22=1.0919 C3-H23=1.1009 N4-C3=1.4604 N4-C5=1.4497 N4-Mo8=2.3475 N4-C11=1.4555 C5-N4=1.4497 C5-C6=1.5225 C5-H18=1.0956 C5-H19=1.1057 C6-C5=1.5225 C6-N7=1.4496 C6-H16=1.1005 C6-H17=1.1075 N7-C6=1.4496 N7-Mo8=2.0607 N7-C36=1.4638 Mo8-N1=2.0747 Mo8-N4=2.3475 Mo8-N7=2.0607 Mo8-N9=2.0150 Mo8-N120=1.7641 N9-Mo8=2.0150 N9-C10=1.4443 N9-C47=1.4549 C10-N9=1.4443 C10-C11=1.5285 C10-H12=1.0955 C10-H13=1.1031 C11-N4=1.4555 C11-C10=1.5285 C11-H14=1.0928 C11-H15=1.1027 H12-C10=1.0955 H13-C10=1.1031 H14-C11=1.0928 H15-C11=1.1027 H16-C6=1.1005 H17-C6=1.1075 H18-C5=1.0956 H19-C5=1.1057 H20-C2=1.0955 H21-C2=1.1120 H22-C3=1.0919 H23-C3=1.1009 C24-C25=1.5458 C24-H57=1.0891 C24-H58=1.0887 C24-H59=1.0874 C25-N1=1.4503 C25-C24=1.5458 C25-C26=1.5342 C25-C27=1.5570 C26-C25=1.5342 C26-H60=1.0884 C26-H61=1.0870 C26-H62=1.0834 C27-C25=1.5570 C27-C28=1.5267 C27-H63=1.0910 C27-H64=1.0925 C28-C27=1.5267 C28-C29=1.5334 C28-H65=1.0917 C28-H66=1.0915 C29-C28=1.5334 C29-C30=1.5285 C29-C34=1.5386 C29-H67=1.0955 C30-C29=1.5285 C30-C31=1.5339 C30-H68=1.0909 C30-H69=1.0924 C31-C30=1.5339 C31-C32=1.5342 C31-H70=1.0924 C31-H71=1.0922 C32-C31=1.5342 C32-C33=1.5246 C32-H72=1.0918 C32-H73=1.0919 C33-C32=1.5246 C33-C34=1.5345 C33-H74=1.0920 C33-H75=1.0919 C34-C29=1.5386 C34-C33=1.5345 C34-H76=1.0926 C34-H77=1.0919 C35-C36=1.5322 C35-H78=1.0888 C35-H79=1.0798 C35-H80=1.0884 C36-N7=1.4638 C36-C35=1.5322 C36-C37=1.5497 C36-C38=1.5579 C37-C36=1.5497 C37-H81=1.0876 C37-H82=1.0884 C37-H83=1.0870 C38-C36=1.5579 C38-C39=1.5275 C38-H84=1.0918 C38-H85=1.0919 C39-C38=1.5275 C39-C40=1.5352 C39-H86=1.0927 C39-H87=1.1047 C40-C39=1.5352 C40-C41=1.5295 C40-C45=1.5371 C40-H88=1.0965 C41-C40=1.5295 C41-C42=1.5343 C41-H89=1.0917 C41-H90=1.0906 C42-C41=1.5343 C42-C43=1.5348 C42-H91=1.0919 C42-H92=1.0921 C43-C42=1.5348 C43-C44=1.5248 C43-H93=1.0917 C43-H94=1.0919 C44-C43=1.5248 C44-C45=1.5332 C44-H95=1.0921 C44-H96=1.0923 C45-C40=1.5371 C45-C44=1.5332 C45-H97=1.0931 C45-H98=1.0917 C46-C47=1.5337 C46-H99=1.0881 C46-H100=1.0874 C46-H101=1.0878 C47-N9=1.4549 C47-C46=1.5337 C47-C48=1.5477 C47-C49=1.5546 C48-C47=1.5477 C48-H102=1.0889 C48-H103=1.0878 C48-H104=1.0912 C49-C47=1.5546 C49-C50=1.5272 C49-H105=1.0913 C49-H106=1.0924 C50-C49=1.5272 C50-C51=1.5331 C50-H107=1.0911 C50-H108=1.0920 C51-C50=1.5331 C51-C52=1.5302 C51-C56=1.5311 C51-H109=1.0972 C52-C51=1.5302 C52-C53=1.5270 C52-H110=1.0928 C52-H111=1.0913 C53-C52=1.5270 C53-C54=1.5253 C53-H112=1.0928 C53-H113=1.0933 C54-C53=1.5253 C54-C55=1.5253 C54-H114=1.0926 C54-H115=1.0928 C55-C54=1.5253 C55-C56=1.5259 C55-H116=1.0927 C55-H117=1.0931 C56-C51=1.5311 C56-C55=1.5259 C56-H118=1.0921 C56-H119=1.0928 H57-C24=1.0891 H58-C24=1.0887 H59-C24=1.0874 H60-C26=1.0884 H61-C26=1.0870 H62-C26=1.0834 H63-C27=1.0910 H64-C27=1.0925 H65-C28=1.0917 H66-C28=1.0915 H67-C29=1.0955 H68-C30=1.0909 H69-C30=1.0924 H70-C31=1.0924 H71-C31=1.0922 H72-C32=1.0918 H73-C32=1.0919 H74-C33=1.0920 H75-C33=1.0919 H76-C34=1.0926 H77-C34=1.0919 H78-C35=1.0888 H79-C35=1.0798 H80-C35=1.0884 H81-C37=1.0876 H82-C37=1.0884 H83-C37=1.0870 H84-C38=1.0918 H85-C38=1.0919 H86-C39=1.0927 H87-C39=1.1047 H88-C40=1.0965 H89-C41=1.0917 H90-C41=1.0906 H91-C42=1.0919 H92-C42=1.0921 H93-C43=1.0917 H94-C43=1.0919 H95-C44=1.0921 H96-C44=1.0923 H97-C45=1.0931 H98-C45=1.0917 H99-C46=1.0881 H100-C46=1.0874 H101-C46=1.0878 H102-C48=1.0889 H103-C48=1.0878 H104-C48=1.0912 H105-C49=1.0913 H106-C49=1.0924 H107-C50=1.0911 H108-C50=1.0920 H109-C51=1.0972 H110-C52=1.0928 H111-C52=1.0913 H112-C53=1.0928 H113-C53=1.0933 H114-C54=1.0926 H115-C54=1.0928 H116-C55=1.0927 H117-C55=1.0931 H118-C56=1.0921 H119-C56=1.0928 N120-Mo8=1.7641 N120-N121=1.3647 N121-N120=1.3647 N121-H122=1.0198 N121-H123=1.0215 H122-N121=1.0198 H123-N121=1.0215 C H Rav=1.0926 sigma=0.0051 Rmin=1.0798 Rmax=1.1120 75 C C Rav=1.5341 sigma=0.0091 Rmin=1.5225 Rmax=1.5579 36 N H Rav=1.0207 sigma=0.0009 Rmin=1.0198 Rmax=1.0215 2 N C Rav=1.4519 sigma=0.0073 Rmin=1.4389 Rmax=1.4638 9 N N Rav=1.3647 sigma=0.0000 Rmin=1.3647 Rmax=1.3647 1 Mo N Rav=2.0524 sigma=0.1855 Rmin=1.7641 Rmax=2.3475 5 selected bond angles (degree) -------------------- Mo8-N1-C2=110.96 C25-N1-C2=115.73 C25-N1-Mo8=128.75 C3-C2-N1=107.35 H20-C2-N1=113.45 H20-C2-C3=108.32 H21-C2-N1=111.84 H21-C2-C3=109.10 H21-C2-H20=106.68 N4-C3-C2=108.43 H22-C3-C2=107.79 H22-C3-N4=109.25 H23-C3-C2=111.90 H23-C3-N4=111.33 H23-C3-H22=108.05 C5-N4-C3=110.13 Mo8-N4-C3=109.93 Mo8-N4-C5=103.87 C11-N4-C3=111.53 C11-N4-C5=112.77 C11-N4-Mo8=108.30 C6-C5-N4=110.58 H18-C5-N4=107.77 H18-C5-C6=108.03 H19-C5-N4=111.60 H19-C5-C6=110.25 H19-C5-H18=108.49 N7-C6-C5=111.57 H16-C6-C5=106.10 H16-C6-N7=112.20 H17-C6-C5=109.63 H17-C6-N7=111.03 H17-C6-H16=106.05 Mo8-N7-C6=116.42 C36-N7-C6=110.83 C36-N7-Mo8=132.22 N4-Mo8-N1= 74.72 N7-Mo8-N1=138.88 N7-Mo8-N4= 78.29 N9-Mo8-N1= 96.94 N9-Mo8-N4= 76.03 N9-Mo8-N7=106.00 N120-Mo8-N1= 95.38 N120-Mo8-N4=162.01 N120-Mo8-N7=101.26 N120-Mo8-N9=120.70 C10-N9-Mo8=118.09 C47-N9-Mo8=125.38 C47-N9-C10=114.88 C11-C10-N9=108.96 H12-C10-N9=113.16 H12-C10-C11=108.33 H13-C10-N9=110.10 H13-C10-C11=109.02 H13-C10-H12=107.18 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=300.33 C3-C2-N1-C25=142.11 H20-C2-N1-Mo8=180.69 H20-C2-N1-C25= 22.47 H21-C2-N1-Mo8= 59.98 H21-C2-N1-C25=261.75 N4-C3-C2-N1= 50.69 N4-C3-C2-H20=173.56 N4-C3-C2-H21=289.31 H22-C3-C2-N1=292.53 H22-C3-C2-H20= 55.39 H22-C3-C2-H21=171.15 H23-C3-C2-N1=173.86 H23-C3-C2-H20=296.72 H23-C3-C2-H21= 52.48 C5-N4-C3-C2= 93.24 C5-N4-C3-H22=210.47 C5-N4-C3-H23=329.72 Mo8-N4-C3-C2=339.38 Mo8-N4-C3-H22= 96.61 Mo8-N4-C3-H23=215.86 C11-N4-C3-C2=219.23 C11-N4-C3-H22=336.46 C11-N4-C3-H23= 95.72 C6-C5-N4-C3=198.79 C6-C5-N4-Mo8=316.47 C6-C5-N4-C11= 73.50 H18-C5-N4-C3=316.66 H18-C5-N4-Mo8= 74.34 H18-C5-N4-C11=191.37 H19-C5-N4-C3= 75.68 H19-C5-N4-Mo8=193.36 H19-C5-N4-C11=310.39 N7-C6-C5-N4= 48.09 N7-C6-C5-H18=290.37 N7-C6-C5-H19=171.97 H16-C6-C5-N4=170.56 H16-C6-C5-H18= 52.85 H16-C6-C5-H19=294.45 H17-C6-C5-N4=284.67 H17-C6-C5-H18=166.96 H17-C6-C5-H19= 48.56 Mo8-N7-C6-C5=334.81 Mo8-N7-C6-H16=215.90 Mo8-N7-C6-H17= 97.42 C36-N7-C6-C5=147.41 C36-N7-C6-H16= 28.51 C36-N7-C6-H17=270.03 N4-Mo8-N1-C2= 35.78 N4-Mo8-N1-C25=190.42 N7-Mo8-N1-C2=345.04 N7-Mo8-N1-C25=139.67 N9-Mo8-N1-C2=109.20 N9-Mo8-N1-C25=263.84 N120-Mo8-N1-C2=231.08 N120-Mo8-N1-C25= 25.71 N1-Mo8-N4-C3=353.01 N1-Mo8-N4-C5=235.19 N1-Mo8-N4-C11=115.09 N7-Mo8-N4-C3=141.67 N7-Mo8-N4-C5= 23.86 N7-Mo8-N4-C11=263.76 N9-Mo8-N4-C3=251.65 N9-Mo8-N4-C5=133.84 N9-Mo8-N4-C11= 13.73 N120-Mo8-N4-C3= 51.25 N120-Mo8-N4-C5=293.43 N120-Mo8-N4-C11=173.33 N1-Mo8-N7-C6= 50.52 N1-Mo8-N7-C36=239.87 N4-Mo8-N7-C6= 0.81 N4-Mo8-N7-C36=190.15 N9-Mo8-N7-C6=289.22 N9-Mo8-N7-C36=118.57 N120-Mo8-N7-C6=162.45 N120-Mo8-N7-C36=351.80 C10-N9-Mo8-N1=303.41 C10-N9-Mo8-N4= 15.72 C10-N9-Mo8-N7= 88.93 C10-N9-Mo8-N120=202.92 C47-N9-Mo8-N1=138.85 C47-N9-Mo8-N4=211.16 C47-N9-Mo8-N7=284.37 C47-N9-Mo8-N120= 38.36 C11-C10-N9-Mo8=318.10 C11-C10-N9-C47=124.25 H12-C10-N9-Mo8=197.52 H12-C10-N9-C47= 3.67 H13-C10-N9-Mo8= 77.61 H13-C10-N9-C47=243.76 CMA Distance (Angstroems) --------------------------- R(CMA): 3.1598 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 267 : : # atomic orbitals 266 : : # shells 170 : : # electrons 269 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -144.5137885 -0.144514E+03 0.276E-04 1.03 0.0 T 2 -144.5137885 0.189357E-08 0.622E-04 1.03 14.5 T 3 -144.5137885 -0.288912E-08 0.403E-05 1.03 223.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6646359 -18.0857 ... ... ... ... 129 2.0000 -0.3624183 -9.8619 130 2.0000 -0.3363306 -9.1520 131 2.0000 -0.3275478 -8.9130 132 2.0000 -0.3154057 -8.5826 133 2.0000 -0.3100866 -8.4379 134 2.0000 -0.2997786 -8.1574 135 1.0000 -0.2368008 -6.4437 (HOMO) 136 -0.1989346 -5.4133 (LUMO) 137 -0.1840694 -5.0088 138 -0.1288963 -3.5074 139 -0.0524975 -1.4285 140 -0.0045424 -0.1236 ... ... ... 266 1.9558419 53.2212 ------------------------------------------------------------- HL-Gap 0.0378661 Eh 1.0304 eV Fermi-level -0.2430787 Eh -6.6145 eV SCC (total) 0 d, 0 h, 0 min, 0.139 sec SCC setup ... 0 min, 0.003 sec ( 2.126%) Dispersion ... 0 min, 0.002 sec ( 1.616%) classical contributions ... 0 min, 0.000 sec ( 0.317%) integral evaluation ... 0 min, 0.016 sec ( 11.579%) iterations ... 0 min, 0.048 sec ( 34.804%) molecular gradient ... 0 min, 0.068 sec ( 48.768%) printout ... 0 min, 0.001 sec ( 0.749%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.615761407867 Eh :: :: total w/o Gsasa/hb -142.576434428863 Eh :: :: gradient norm 0.000241800685 Eh/a0 :: :: HOMO-LUMO gap 1.030390375181 eV :: ::.................................................:: :: SCC energy -144.513788483703 Eh :: :: -> isotropic ES 0.092121436218 Eh :: :: -> anisotropic ES 0.043854500029 Eh :: :: -> anisotropic XC 0.088608901284 Eh :: :: -> dispersion -0.153613236840 Eh :: :: -> Gsolv -0.041507638153 Eh :: :: -> Gelec -0.002180659150 Eh :: :: -> Gsasa -0.043850858875 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.889820376719 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00024 estimated CPU time 47.38 min estimated wall time 5.93 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 11.15 12.43 17.28 19.23 25.55 29.30 eigval : 32.37 36.00 37.36 39.94 50.96 56.90 eigval : 65.91 71.45 83.21 84.06 94.17 97.38 eigval : 100.10 107.05 116.79 126.92 134.52 141.42 eigval : 155.41 159.26 163.09 164.96 173.81 176.07 eigval : 182.76 193.40 197.63 201.54 203.74 210.40 eigval : 214.02 225.15 228.91 230.37 237.13 240.76 eigval : 244.91 248.38 251.87 260.62 267.04 268.70 eigval : 269.51 272.06 280.62 286.53 297.20 312.19 eigval : 319.05 323.03 323.81 329.13 354.12 359.17 eigval : 368.33 371.09 377.34 390.02 393.47 403.26 eigval : 406.58 414.05 418.87 423.13 424.26 434.41 eigval : 440.53 448.72 458.63 462.13 465.80 481.67 eigval : 488.88 504.28 512.89 514.63 521.17 533.41 eigval : 537.20 539.10 559.62 565.11 570.67 584.65 eigval : 587.34 599.63 614.96 772.20 781.92 790.04 eigval : 792.77 794.18 798.30 799.21 802.12 807.91 eigval : 821.15 822.30 825.67 830.23 841.27 864.68 eigval : 870.53 894.90 900.69 905.54 908.29 916.66 eigval : 917.07 918.15 929.20 932.92 934.12 935.16 eigval : 939.28 944.54 945.69 948.22 949.82 954.89 eigval : 956.68 966.07 968.68 970.60 971.51 978.10 eigval : 978.68 980.54 985.98 991.96 995.01 996.53 eigval : 1001.43 1009.13 1012.65 1022.48 1037.04 1040.38 eigval : 1050.74 1059.60 1065.54 1073.25 1075.37 1078.93 eigval : 1083.11 1087.65 1090.74 1098.63 1102.48 1106.03 eigval : 1106.72 1107.72 1112.19 1112.63 1115.55 1121.79 eigval : 1123.67 1128.08 1128.64 1138.93 1143.79 1145.17 eigval : 1146.17 1151.55 1152.80 1154.41 1155.72 1157.07 eigval : 1158.95 1162.64 1164.31 1175.38 1178.77 1188.91 eigval : 1192.11 1196.69 1198.14 1202.30 1206.50 1212.23 eigval : 1223.41 1225.73 1227.34 1229.28 1230.49 1233.37 eigval : 1235.14 1242.53 1246.11 1250.32 1251.01 1252.87 eigval : 1255.23 1259.54 1260.43 1265.53 1267.65 1268.10 eigval : 1272.13 1278.54 1285.69 1289.10 1294.86 1302.14 eigval : 1304.59 1310.31 1312.98 1317.11 1317.87 1319.55 eigval : 1321.07 1323.11 1333.71 1337.27 1337.83 1339.95 eigval : 1341.16 1343.45 1343.54 1345.75 1346.70 1350.23 eigval : 1350.42 1354.50 1355.33 1356.90 1360.15 1360.84 eigval : 1361.57 1362.69 1363.24 1366.04 1368.23 1370.63 eigval : 1372.75 1375.98 1377.47 1393.76 1394.50 1408.83 eigval : 1451.75 1452.96 1459.17 1462.82 1464.25 1466.37 eigval : 1468.52 1475.62 1478.56 1481.10 1481.66 1482.23 eigval : 1485.19 1485.94 1486.91 1487.12 1488.77 1489.39 eigval : 1490.28 1490.71 1491.23 1492.74 1493.19 1493.94 eigval : 1496.61 1497.15 1498.52 1500.79 1500.92 1502.43 eigval : 1502.69 1504.07 1505.43 1506.52 1509.74 1511.64 eigval : 1514.87 1514.96 1519.33 1526.14 2674.10 2743.66 eigval : 2800.71 2802.68 2805.62 2833.42 2853.45 2857.77 eigval : 2903.89 2908.67 2917.16 2918.02 2923.05 2930.84 eigval : 2948.95 2951.09 2951.64 2952.28 2952.66 2952.76 eigval : 2953.47 2954.98 2955.88 2958.49 2961.39 2962.05 eigval : 2962.24 2963.85 2963.98 2964.76 2965.50 2968.09 eigval : 2969.51 2969.67 2970.86 2972.81 2973.04 2973.72 eigval : 2973.76 2974.63 2975.16 2975.61 2976.71 2977.89 eigval : 2978.47 2978.69 2980.28 2980.96 2983.64 2983.80 eigval : 2984.12 2985.52 2986.24 2987.34 2988.22 2988.79 eigval : 2990.49 2993.99 3007.03 3008.29 3008.62 3010.94 eigval : 3011.84 3012.42 3015.51 3017.02 3020.38 3021.51 eigval : 3022.73 3023.86 3030.34 3035.18 3036.96 3087.75 eigval : 3137.85 3202.90 3237.63 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6646361 -18.0857 ... ... ... ... 123 2.0000 -0.4006726 -10.9029 124 2.0000 -0.3991951 -10.8627 125 2.0000 -0.3987389 -10.8502 126 2.0000 -0.3905108 -10.6263 127 2.0000 -0.3802632 -10.3475 128 2.0000 -0.3754874 -10.2175 129 2.0000 -0.3624188 -9.8619 130 2.0000 -0.3363304 -9.1520 131 2.0000 -0.3275472 -8.9130 132 2.0000 -0.3154058 -8.5826 133 2.0000 -0.3100863 -8.4379 134 2.0000 -0.2997786 -8.1574 135 1.0000 -0.2368006 -6.4437 (HOMO) 136 -0.1989345 -5.4133 (LUMO) 137 -0.1840690 -5.0088 138 -0.1288959 -3.5074 139 -0.0524975 -1.4285 140 -0.0045425 -0.1236 141 0.0342499 0.9320 142 0.0413932 1.1264 143 0.0423943 1.1536 144 0.0436466 1.1877 145 0.0466875 1.2704 146 0.0510852 1.3901 ... ... ... 266 1.9558422 53.2212 ------------------------------------------------------------- HL-Gap 0.0378661 Eh 1.0304 eV Fermi-level -0.2430786 Eh -6.6145 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.301 27.753 7.824 2 6 C 3.875 0.034 19.951 6.351 3 6 C 3.790 0.005 20.508 6.449 4 7 N 3.462 -0.102 23.238 7.160 5 6 C 3.820 0.011 20.371 6.423 6 6 C 3.824 0.042 19.846 6.339 7 7 N 2.666 -0.316 28.122 7.876 8 42 Mo 4.613 0.439 367.942 39.452 9 7 N 2.676 -0.292 27.526 7.792 10 6 C 3.832 0.035 19.968 6.358 11 6 C 3.788 0.008 20.457 6.442 12 1 H 0.924 0.021 2.717 2.578 13 1 H 0.923 0.025 2.657 2.549 14 1 H 0.924 0.050 2.319 2.382 15 1 H 0.923 0.016 2.793 2.613 16 1 H 0.923 0.013 2.836 2.634 17 1 H 0.922 0.008 2.924 2.674 18 1 H 0.924 0.053 2.285 2.364 19 1 H 0.922 0.017 2.784 2.610 20 1 H 0.924 0.024 2.670 2.555 21 1 H 0.921 0.012 2.860 2.645 22 1 H 0.924 0.052 2.298 2.371 23 1 H 0.923 0.021 2.723 2.580 24 6 C 3.757 -0.115 22.755 6.801 25 6 C 3.851 0.094 19.000 6.200 26 6 C 3.764 -0.131 23.054 6.844 27 6 C 3.806 -0.064 21.719 6.634 28 6 C 3.803 -0.056 21.579 6.613 29 6 C 3.853 -0.019 20.881 6.499 30 6 C 3.806 -0.054 21.539 6.607 31 6 C 3.803 -0.055 21.561 6.611 32 6 C 3.803 -0.055 21.567 6.611 33 6 C 3.803 -0.054 21.550 6.609 34 6 C 3.807 -0.057 21.602 6.616 35 6 C 3.764 -0.123 22.901 6.821 36 6 C 3.853 0.091 19.037 6.206 37 6 C 3.760 -0.106 22.582 6.774 38 6 C 3.803 -0.065 21.751 6.640 39 6 C 3.800 -0.065 21.745 6.639 40 6 C 3.852 -0.018 20.865 6.497 41 6 C 3.805 -0.058 21.623 6.620 42 6 C 3.803 -0.057 21.590 6.615 43 6 C 3.803 -0.056 21.581 6.614 44 6 C 3.803 -0.054 21.538 6.607 45 6 C 3.805 -0.054 21.533 6.606 46 6 C 3.773 -0.125 22.930 6.823 47 6 C 3.872 0.090 19.045 6.205 48 6 C 3.758 -0.106 22.574 6.774 49 6 C 3.805 -0.064 21.729 6.636 50 6 C 3.804 -0.061 21.663 6.626 51 6 C 3.854 -0.017 20.845 6.494 52 6 C 3.807 -0.060 21.641 6.622 53 6 C 3.805 -0.054 21.546 6.608 54 6 C 3.805 -0.056 21.572 6.612 55 6 C 3.805 -0.054 21.537 6.607 56 6 C 3.809 -0.059 21.622 6.619 57 1 H 0.925 0.052 2.299 2.371 58 1 H 0.925 0.023 2.684 2.562 59 1 H 0.925 0.033 2.551 2.497 60 1 H 0.925 0.035 2.521 2.483 61 1 H 0.925 0.061 2.182 2.310 62 1 H 0.925 0.081 1.968 2.194 63 1 H 0.924 0.021 2.722 2.580 64 1 H 0.924 0.027 2.632 2.537 65 1 H 0.924 0.032 2.559 2.502 66 1 H 0.924 0.032 2.553 2.499 67 1 H 0.924 0.029 2.603 2.523 68 1 H 0.924 0.022 2.698 2.568 69 1 H 0.924 0.026 2.645 2.543 70 1 H 0.924 0.026 2.651 2.546 71 1 H 0.924 0.025 2.657 2.549 72 1 H 0.924 0.031 2.579 2.511 73 1 H 0.924 0.025 2.654 2.547 74 1 H 0.924 0.030 2.588 2.516 75 1 H 0.924 0.026 2.639 2.540 76 1 H 0.924 0.026 2.640 2.541 77 1 H 0.924 0.026 2.638 2.540 78 1 H 0.925 0.039 2.468 2.457 79 1 H 0.926 0.077 2.012 2.218 80 1 H 0.925 0.034 2.532 2.488 81 1 H 0.925 0.035 2.516 2.480 82 1 H 0.925 0.032 2.556 2.500 83 1 H 0.925 0.025 2.662 2.551 84 1 H 0.924 0.027 2.625 2.534 85 1 H 0.924 0.025 2.661 2.551 86 1 H 0.924 0.025 2.663 2.552 87 1 H 0.923 0.069 2.094 2.263 88 1 H 0.924 0.028 2.619 2.531 89 1 H 0.924 0.028 2.618 2.530 90 1 H 0.924 0.033 2.542 2.493 91 1 H 0.924 0.027 2.622 2.532 92 1 H 0.924 0.028 2.614 2.528 93 1 H 0.924 0.027 2.625 2.534 94 1 H 0.924 0.031 2.576 2.510 95 1 H 0.924 0.031 2.568 2.506 96 1 H 0.924 0.025 2.658 2.549 97 1 H 0.924 0.021 2.723 2.580 98 1 H 0.924 0.024 2.666 2.554 99 1 H 0.925 0.046 2.377 2.411 100 1 H 0.925 0.067 2.117 2.275 101 1 H 0.925 0.067 2.116 2.275 102 1 H 0.925 0.025 2.659 2.550 103 1 H 0.925 0.033 2.540 2.492 104 1 H 0.924 0.043 2.411 2.428 105 1 H 0.924 0.031 2.572 2.508 106 1 H 0.924 0.022 2.702 2.570 107 1 H 0.924 0.034 2.532 2.488 108 1 H 0.924 0.039 2.457 2.451 109 1 H 0.924 0.023 2.695 2.567 110 1 H 0.924 0.032 2.562 2.503 111 1 H 0.924 0.027 2.625 2.534 112 1 H 0.924 0.025 2.661 2.551 113 1 H 0.924 0.027 2.627 2.535 114 1 H 0.924 0.024 2.673 2.557 115 1 H 0.924 0.031 2.574 2.509 116 1 H 0.924 0.025 2.654 2.547 117 1 H 0.924 0.028 2.612 2.527 118 1 H 0.924 0.027 2.632 2.537 119 1 H 0.924 0.031 2.571 2.507 120 7 N 1.836 -0.338 29.631 8.067 121 7 N 2.713 -0.222 25.854 7.552 122 1 H 0.860 0.146 1.428 1.872 123 1 H 0.860 0.149 1.409 1.859 Mol. C6AA /au·bohr⁶ : 123805.993037 Mol. C8AA /au·bohr⁸ : 3024751.250512 Mol. α(0) /au : 533.510955 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 3.149 -- 2 C 1.024 25 C 1.004 8 Mo 0.891 2 6 C 3.993 -- 1 N 1.024 3 C 0.982 20 H 0.953 21 H 0.926 3 6 C 3.976 -- 2 C 0.982 4 N 0.981 23 H 0.967 22 H 0.959 4 7 N 3.393 -- 5 C 0.988 11 C 0.982 3 C 0.981 8 Mo 0.300 5 6 C 3.981 -- 4 N 0.988 6 C 0.985 19 H 0.963 18 H 0.950 6 6 C 3.994 -- 7 N 1.016 5 C 0.985 16 H 0.953 17 H 0.945 7 7 N 3.193 -- 6 C 1.016 36 C 0.997 8 Mo 0.931 8 42 Mo 6.238 -- 120 N 1.892 9 N 0.970 7 N 0.931 1 N 0.891 4 N 0.300 121 N 0.185 9 7 N 3.230 -- 10 C 1.014 47 C 0.997 8 Mo 0.970 10 6 C 3.987 -- 9 N 1.014 11 C 0.981 12 H 0.957 13 H 0.939 11 6 C 3.978 -- 4 N 0.982 10 C 0.981 15 H 0.966 14 H 0.954 12 1 H 0.997 -- 10 C 0.957 13 1 H 0.999 -- 10 C 0.939 14 1 H 0.997 -- 11 C 0.954 15 1 H 0.998 -- 11 C 0.966 16 1 H 0.998 -- 6 C 0.953 17 1 H 0.999 -- 6 C 0.945 18 1 H 0.997 -- 5 C 0.950 19 1 H 0.998 -- 5 C 0.963 20 1 H 0.998 -- 2 C 0.953 21 1 H 0.996 -- 2 C 0.926 22 1 H 0.997 -- 3 C 0.959 23 1 H 0.998 -- 3 C 0.967 24 6 C 3.989 -- 59 H 0.986 58 H 0.985 25 C 0.970 57 H 0.967 25 6 C 3.983 -- 1 N 1.004 26 C 0.987 24 C 0.970 27 C 0.960 26 6 C 3.989 -- 25 C 0.987 60 H 0.984 62 H 0.953 61 H 0.953 27 6 C 3.992 -- 28 C 1.008 64 H 0.975 63 H 0.963 25 C 0.960 28 6 C 3.996 -- 27 C 1.008 29 C 0.994 66 H 0.972 65 H 0.962 29 6 C 3.995 -- 30 C 0.999 28 C 0.994 34 C 0.993 67 H 0.969 30 6 C 3.998 -- 31 C 1.004 29 C 0.999 69 H 0.978 68 H 0.974 31 6 C 3.998 -- 32 C 1.005 30 C 1.004 71 H 0.982 70 H 0.981 32 6 C 3.998 -- 33 C 1.010 31 C 1.005 72 H 0.980 73 H 0.979 33 6 C 3.998 -- 32 C 1.010 34 C 1.004 74 H 0.980 75 H 0.979 34 6 C 3.997 -- 33 C 1.004 29 C 0.993 77 H 0.981 76 H 0.978 35 6 C 3.989 -- 36 C 0.989 80 H 0.984 78 H 0.974 79 H 0.941 36 6 C 3.983 -- 7 N 0.997 35 C 0.989 37 C 0.979 38 C 0.956 37 6 C 3.995 -- 81 H 0.985 82 H 0.984 83 H 0.983 36 C 0.979 38 6 C 3.991 -- 39 C 1.009 84 H 0.976 85 H 0.964 36 C 0.956 39 6 C 3.986 -- 38 C 1.009 40 C 0.993 86 H 0.976 87 H 0.913 40 6 C 3.995 -- 41 C 0.998 45 C 0.994 39 C 0.993 88 H 0.969 41 6 C 3.996 -- 42 C 1.004 40 C 0.998 89 H 0.978 90 H 0.978 42 6 C 3.998 -- 43 C 1.004 41 C 1.004 91 H 0.982 92 H 0.981 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.979 44 6 C 3.998 -- 43 C 1.010 45 C 1.005 95 H 0.979 96 H 0.979 45 6 C 3.997 -- 44 C 1.005 40 C 0.994 97 H 0.979 98 H 0.970 46 6 C 3.991 -- 47 C 0.985 99 H 0.983 100 H 0.959 101 H 0.943 47 6 C 3.983 -- 9 N 0.997 46 C 0.985 48 C 0.969 49 C 0.965 48 6 C 3.993 -- 103 H 0.986 102 H 0.984 47 C 0.969 104 H 0.966 49 6 C 3.995 -- 50 C 1.008 105 H 0.974 106 H 0.968 47 C 0.965 50 6 C 3.995 -- 49 C 1.008 51 C 0.994 107 H 0.975 108 H 0.962 51 6 C 3.995 -- 52 C 0.998 56 C 0.996 50 C 0.994 109 H 0.967 52 6 C 3.997 -- 53 C 1.008 51 C 0.998 110 H 0.977 111 H 0.975 53 6 C 3.998 -- 54 C 1.009 52 C 1.008 113 H 0.978 112 H 0.978 54 6 C 3.998 -- 53 C 1.009 55 C 1.009 114 H 0.978 115 H 0.978 55 6 C 3.998 -- 54 C 1.009 56 C 1.008 117 H 0.978 116 H 0.978 56 6 C 3.997 -- 55 C 1.008 51 C 0.996 119 H 0.977 118 H 0.974 57 1 H 0.996 -- 24 C 0.967 58 1 H 0.999 -- 24 C 0.985 59 1 H 0.999 -- 24 C 0.986 60 1 H 0.998 -- 26 C 0.984 61 1 H 0.996 -- 26 C 0.953 62 1 H 0.993 -- 26 C 0.953 63 1 H 0.999 -- 27 C 0.963 64 1 H 0.999 -- 27 C 0.975 65 1 H 0.999 -- 28 C 0.962 66 1 H 0.999 -- 28 C 0.972 67 1 H 0.999 -- 29 C 0.969 68 1 H 0.999 -- 30 C 0.974 69 1 H 0.999 -- 30 C 0.978 70 1 H 0.999 -- 31 C 0.981 71 1 H 0.999 -- 31 C 0.982 72 1 H 0.999 -- 32 C 0.980 73 1 H 0.999 -- 32 C 0.979 74 1 H 0.999 -- 33 C 0.980 75 1 H 0.999 -- 33 C 0.979 76 1 H 0.999 -- 34 C 0.978 77 1 H 0.999 -- 34 C 0.981 78 1 H 0.998 -- 35 C 0.974 79 1 H 0.993 -- 35 C 0.941 80 1 H 0.998 -- 35 C 0.984 81 1 H 0.998 -- 37 C 0.985 82 1 H 0.998 -- 37 C 0.984 83 1 H 0.999 -- 37 C 0.983 84 1 H 0.999 -- 38 C 0.976 85 1 H 0.999 -- 38 C 0.964 86 1 H 0.999 -- 39 C 0.976 87 1 H 0.994 -- 39 C 0.913 88 1 H 0.999 -- 40 C 0.969 89 1 H 0.999 -- 41 C 0.978 90 1 H 0.999 -- 41 C 0.978 91 1 H 0.999 -- 42 C 0.982 92 1 H 0.999 -- 42 C 0.981 93 1 H 0.999 -- 43 C 0.979 94 1 H 0.999 -- 43 C 0.980 95 1 H 0.999 -- 44 C 0.979 96 1 H 0.999 -- 44 C 0.979 97 1 H 0.999 -- 45 C 0.979 98 1 H 0.999 -- 45 C 0.970 99 1 H 0.997 -- 46 C 0.983 100 1 H 0.995 -- 46 C 0.959 101 1 H 0.996 -- 46 C 0.943 102 1 H 0.999 -- 48 C 0.984 103 1 H 0.999 -- 48 C 0.986 104 1 H 0.997 -- 48 C 0.966 105 1 H 0.999 -- 49 C 0.974 106 1 H 0.999 -- 49 C 0.968 107 1 H 0.999 -- 50 C 0.975 108 1 H 0.998 -- 50 C 0.962 109 1 H 0.999 -- 51 C 0.967 110 1 H 0.999 -- 52 C 0.977 111 1 H 0.999 -- 52 C 0.975 112 1 H 0.999 -- 53 C 0.978 113 1 H 0.999 -- 53 C 0.978 114 1 H 0.999 -- 54 C 0.978 115 1 H 0.999 -- 54 C 0.978 116 1 H 0.999 -- 55 C 0.978 117 1 H 0.999 -- 55 C 0.978 118 1 H 0.999 -- 56 C 0.974 119 1 H 0.999 -- 56 C 0.977 120 7 N 3.190 -- 8 Mo 1.892 121 N 1.095 121 7 N 3.192 -- 120 N 1.095 122 H 0.940 123 H 0.936 8 Mo 0.185 122 1 H 0.974 -- 121 N 0.940 123 1 H 0.971 -- 121 N 0.936 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.004 -0.300 0.097 full: -0.312 -1.349 -0.368 3.642 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -5.951 0.868 4.717 -0.031 2.667 1.234 q+dip: -8.874 15.415 25.860 -0.090 -0.909 -16.986 full: -8.261 14.921 24.525 -0.118 -0.978 -16.263 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 726.0301456 center of mass at/Å : -2.9914293 -4.0817267 3.3307933 moments of inertia/u·Å² : 0.5511012E+04 0.1233870E+05 0.1525923E+05 rotational constants/cm⁻¹ : 0.3058900E-02 0.1366241E-02 0.1104750E-02 * 118 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4388748 2 6 C 3 6 C 1.5286555 3 6 C 4 7 N 1.4603936 4 7 N 5 6 C 1.4496759 5 6 C 6 6 C 1.5224868 6 6 C 7 7 N 1.4495846 8 42 Mo 9 7 N 2.0150434 (max) 9 7 N 10 6 C 1.4443184 4 7 N 11 6 C 1.4554614 10 6 C 11 6 C 1.5285463 10 6 C 12 1 H 1.0954823 10 6 C 13 1 H 1.1031347 11 6 C 14 1 H 1.0928273 11 6 C 15 1 H 1.1026849 6 6 C 16 1 H 1.1005362 6 6 C 17 1 H 1.1075364 5 6 C 18 1 H 1.0955753 5 6 C 19 1 H 1.1057110 2 6 C 20 1 H 1.0954972 2 6 C 21 1 H 1.1119683 3 6 C 22 1 H 1.0918507 3 6 C 23 1 H 1.1009493 1 7 N 25 6 C 1.4503243 25 6 C 26 6 C 1.5342039 27 6 C 28 6 C 1.5266631 28 6 C 29 6 C 1.5334062 29 6 C 30 6 C 1.5284636 30 6 C 31 6 C 1.5339424 31 6 C 32 6 C 1.5341964 32 6 C 33 6 C 1.5246051 29 6 C 34 6 C 1.5385681 33 6 C 34 6 C 1.5345177 7 7 N 36 6 C 1.4637516 35 6 C 36 6 C 1.5322181 38 6 C 39 6 C 1.5275248 39 6 C 40 6 C 1.5352406 40 6 C 41 6 C 1.5295248 41 6 C 42 6 C 1.5342797 42 6 C 43 6 C 1.5347963 43 6 C 44 6 C 1.5248174 40 6 C 45 6 C 1.5371239 44 6 C 45 6 C 1.5331582 9 7 N 47 6 C 1.4548935 46 6 C 47 6 C 1.5337057 49 6 C 50 6 C 1.5271502 50 6 C 51 6 C 1.5331378 51 6 C 52 6 C 1.5302208 52 6 C 53 6 C 1.5270093 53 6 C 54 6 C 1.5252878 54 6 C 55 6 C 1.5253069 51 6 C 56 6 C 1.5310934 55 6 C 56 6 C 1.5259301 24 6 C 57 1 H 1.0891195 24 6 C 58 1 H 1.0887288 24 6 C 59 1 H 1.0873671 26 6 C 60 1 H 1.0883994 26 6 C 61 1 H 1.0869507 26 6 C 62 1 H 1.0834193 27 6 C 63 1 H 1.0910400 27 6 C 64 1 H 1.0924903 28 6 C 65 1 H 1.0916960 28 6 C 66 1 H 1.0914988 29 6 C 67 1 H 1.0955084 30 6 C 68 1 H 1.0908518 30 6 C 69 1 H 1.0924273 31 6 C 70 1 H 1.0923870 31 6 C 71 1 H 1.0921942 32 6 C 72 1 H 1.0917987 32 6 C 73 1 H 1.0918738 33 6 C 74 1 H 1.0920241 33 6 C 75 1 H 1.0918947 34 6 C 76 1 H 1.0926346 34 6 C 77 1 H 1.0919084 35 6 C 78 1 H 1.0888179 35 6 C 79 1 H 1.0797704 35 6 C 80 1 H 1.0883627 37 6 C 81 1 H 1.0876217 37 6 C 82 1 H 1.0884495 37 6 C 83 1 H 1.0869888 38 6 C 84 1 H 1.0917617 38 6 C 85 1 H 1.0919168 39 6 C 86 1 H 1.0927368 39 6 C 87 1 H 1.1047377 40 6 C 88 1 H 1.0965211 41 6 C 89 1 H 1.0916881 41 6 C 90 1 H 1.0906113 42 6 C 91 1 H 1.0919080 42 6 C 92 1 H 1.0920889 43 6 C 93 1 H 1.0917389 43 6 C 94 1 H 1.0919199 44 6 C 95 1 H 1.0920660 44 6 C 96 1 H 1.0922831 45 6 C 97 1 H 1.0930957 45 6 C 98 1 H 1.0916654 46 6 C 99 1 H 1.0880939 46 6 C 100 1 H 1.0874239 46 6 C 101 1 H 1.0877931 48 6 C 102 1 H 1.0889057 48 6 C 103 1 H 1.0878482 48 6 C 104 1 H 1.0912141 49 6 C 105 1 H 1.0913008 49 6 C 106 1 H 1.0924395 50 6 C 107 1 H 1.0910669 50 6 C 108 1 H 1.0920249 51 6 C 109 1 H 1.0972488 52 6 C 110 1 H 1.0927580 52 6 C 111 1 H 1.0913349 53 6 C 112 1 H 1.0927644 53 6 C 113 1 H 1.0932515 54 6 C 114 1 H 1.0926413 54 6 C 115 1 H 1.0927781 55 6 C 116 1 H 1.0926652 55 6 C 117 1 H 1.0930538 56 6 C 118 1 H 1.0920694 56 6 C 119 1 H 1.0928432 8 42 Mo 120 7 N 1.7641443 121 7 N 122 1 H 1.0198304 (min) 121 7 N 123 1 H 1.0215344 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0926432 1.1119683 1.0797704 6 C 6 C 30 1.5305260 1.5385681 1.5224868 1 H 7 N 2 1.0206824 1.0215344 1.0198304 6 C 7 N 9 1.4519198 1.4637516 1.4388748 7 N 42 Mo 2 1.8895939 2.0150434 1.7641443 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 11.15 12.43 17.28 19.23 25.55 29.30 eigval : 32.37 36.00 37.36 39.94 50.96 56.90 eigval : 65.91 71.45 83.21 84.06 94.17 97.38 eigval : 100.10 107.05 116.79 126.92 134.52 141.42 eigval : 155.41 159.26 163.09 164.96 173.81 176.07 eigval : 182.76 193.40 197.63 201.54 203.74 210.40 eigval : 214.02 225.15 228.91 230.37 237.13 240.76 eigval : 244.91 248.38 251.87 260.62 267.04 268.70 eigval : 269.51 272.06 280.62 286.53 297.20 312.19 eigval : 319.05 323.03 323.81 329.13 354.12 359.17 eigval : 368.33 371.09 377.34 390.02 393.47 403.26 eigval : 406.58 414.05 418.87 423.13 424.26 434.41 eigval : 440.53 448.72 458.63 462.13 465.80 481.67 eigval : 488.88 504.28 512.89 514.63 521.17 533.41 eigval : 537.20 539.10 559.62 565.11 570.67 584.65 eigval : 587.34 599.63 614.96 772.20 781.92 790.04 eigval : 792.77 794.18 798.30 799.21 802.12 807.91 eigval : 821.15 822.30 825.67 830.23 841.27 864.68 eigval : 870.53 894.90 900.69 905.54 908.29 916.66 eigval : 917.07 918.15 929.20 932.92 934.12 935.16 eigval : 939.28 944.54 945.69 948.22 949.82 954.89 eigval : 956.68 966.07 968.68 970.60 971.51 978.10 eigval : 978.68 980.54 985.98 991.96 995.01 996.53 eigval : 1001.43 1009.13 1012.65 1022.48 1037.04 1040.38 eigval : 1050.74 1059.60 1065.54 1073.25 1075.37 1078.93 eigval : 1083.11 1087.65 1090.74 1098.63 1102.48 1106.03 eigval : 1106.72 1107.72 1112.19 1112.63 1115.55 1121.79 eigval : 1123.67 1128.08 1128.64 1138.93 1143.79 1145.17 eigval : 1146.17 1151.55 1152.80 1154.41 1155.72 1157.07 eigval : 1158.95 1162.64 1164.31 1175.38 1178.77 1188.91 eigval : 1192.11 1196.69 1198.14 1202.30 1206.50 1212.23 eigval : 1223.41 1225.73 1227.34 1229.28 1230.49 1233.37 eigval : 1235.14 1242.53 1246.11 1250.32 1251.01 1252.87 eigval : 1255.23 1259.54 1260.43 1265.53 1267.65 1268.10 eigval : 1272.13 1278.54 1285.69 1289.10 1294.86 1302.14 eigval : 1304.59 1310.31 1312.98 1317.11 1317.87 1319.55 eigval : 1321.07 1323.11 1333.71 1337.27 1337.83 1339.95 eigval : 1341.16 1343.45 1343.54 1345.75 1346.70 1350.23 eigval : 1350.42 1354.50 1355.33 1356.90 1360.15 1360.84 eigval : 1361.57 1362.69 1363.24 1366.04 1368.23 1370.63 eigval : 1372.75 1375.98 1377.47 1393.76 1394.50 1408.83 eigval : 1451.75 1452.96 1459.17 1462.82 1464.25 1466.37 eigval : 1468.52 1475.62 1478.56 1481.10 1481.66 1482.23 eigval : 1485.19 1485.94 1486.91 1487.12 1488.77 1489.39 eigval : 1490.28 1490.71 1491.23 1492.74 1493.19 1493.94 eigval : 1496.61 1497.15 1498.52 1500.79 1500.92 1502.43 eigval : 1502.69 1504.07 1505.43 1506.52 1509.74 1511.64 eigval : 1514.87 1514.96 1519.33 1526.14 2674.10 2743.66 eigval : 2800.71 2802.68 2805.62 2833.42 2853.45 2857.77 eigval : 2903.89 2908.67 2917.16 2918.02 2923.05 2930.84 eigval : 2948.95 2951.09 2951.64 2952.28 2952.66 2952.76 eigval : 2953.47 2954.98 2955.88 2958.49 2961.39 2962.05 eigval : 2962.24 2963.85 2963.98 2964.76 2965.50 2968.09 eigval : 2969.51 2969.67 2970.86 2972.81 2973.04 2973.72 eigval : 2973.76 2974.63 2975.16 2975.61 2976.71 2977.89 eigval : 2978.47 2978.69 2980.28 2980.96 2983.64 2983.80 eigval : 2984.12 2985.52 2986.24 2987.34 2988.22 2988.79 eigval : 2990.49 2993.99 3007.03 3008.29 3008.62 3010.94 eigval : 3011.84 3012.42 3015.51 3017.02 3020.38 3021.51 eigval : 3022.73 3023.86 3030.34 3035.18 3036.96 3087.75 eigval : 3137.85 3202.90 3237.63 reduced masses (amu) 1: 14.26 2: 16.78 3: 21.54 4: 12.77 5: 17.67 6: 16.71 7: 12.71 8: 14.65 9: 12.76 10: 10.25 11: 10.14 12: 10.56 13: 9.79 14: 9.39 15: 11.15 16: 10.43 17: 11.80 18: 14.09 19: 12.62 20: 9.90 21: 11.55 22: 9.46 23: 15.01 24: 10.62 25: 13.15 26: 11.02 27: 11.31 28: 9.58 29: 16.38 30: 15.77 31: 15.14 32: 11.78 33: 26.55 34: 15.71 35: 8.05 36: 9.26 37: 18.32 38: 11.91 39: 18.42 40: 8.99 41: 8.00 42: 14.00 43: 12.32 44: 6.39 45: 6.30 46: 5.19 47: 12.84 48: 17.45 49: 7.66 50: 10.80 51: 6.78 52: 7.43 53: 6.03 54: 7.71 55: 8.77 56: 13.45 57: 5.88 58: 10.87 59: 11.92 60: 10.59 61: 8.58 62: 11.89 63: 7.61 64: 8.06 65: 11.07 66: 10.01 67: 9.73 68: 9.48 69: 9.64 70: 9.49 71: 10.90 72: 12.76 73: 11.40 74: 8.49 75: 8.56 76: 9.00 77: 9.58 78: 9.10 79: 9.32 80: 9.42 81: 9.61 82: 8.27 83: 9.77 84: 8.89 85: 9.09 86: 9.64 87: 9.34 88: 8.45 89: 9.71 90: 9.28 91: 9.57 92: 7.95 93: 9.39 94: 17.79 95: 24.13 96: 8.32 97: 8.81 98: 7.48 99: 8.47 100: 7.26 101: 4.30 102: 5.32 103: 3.65 104: 7.11 105: 6.95 106: 3.13 107: 4.68 108: 5.93 109: 4.53 110: 8.09 111: 6.43 112: 6.09 113: 7.36 114: 6.62 115: 6.58 116: 6.02 117: 7.45 118: 8.10 119: 7.85 120: 6.68 121: 6.93 122: 7.10 123: 6.05 124: 6.49 125: 5.36 126: 4.61 127: 5.84 128: 5.68 129: 5.88 130: 5.42 131: 5.98 132: 6.89 133: 7.52 134: 7.07 135: 7.65 136: 7.20 137: 7.49 138: 6.68 139: 6.86 140: 6.73 141: 6.31 142: 6.45 143: 5.91 144: 5.55 145: 6.60 146: 4.65 147: 4.99 148: 5.39 149: 7.53 150: 7.40 151: 8.13 152: 7.80 153: 7.07 154: 1.97 155: 8.96 156: 8.77 157: 5.21 158: 6.04 159: 6.82 160: 8.36 161: 7.53 162: 6.75 163: 7.79 164: 7.58 165: 3.70 166: 6.00 167: 2.16 168: 6.68 169: 9.20 170: 7.50 171: 6.70 172: 7.82 173: 7.99 174: 7.34 175: 7.94 176: 4.27 177: 8.01 178: 7.20 179: 7.53 180: 8.07 181: 4.80 182: 7.23 183: 8.40 184: 7.23 185: 7.30 186: 8.10 187: 6.30 188: 5.68 189: 4.43 190: 5.36 191: 5.03 192: 6.55 193: 3.67 194: 4.90 195: 4.73 196: 5.69 197: 6.68 198: 4.82 199: 4.49 200: 3.30 201: 4.79 202: 4.89 203: 3.68 204: 2.87 205: 3.34 206: 4.00 207: 4.82 208: 4.51 209: 3.63 210: 5.46 211: 4.21 212: 4.56 213: 3.51 214: 4.01 215: 3.55 216: 3.64 217: 3.42 218: 3.82 219: 3.98 220: 3.28 221: 3.67 222: 6.32 223: 4.03 224: 10.32 225: 4.50 226: 4.34 227: 4.24 228: 4.32 229: 3.83 230: 4.56 231: 4.46 232: 3.94 233: 3.66 234: 4.31 235: 4.80 236: 4.87 237: 4.91 238: 4.79 239: 4.85 240: 5.20 241: 4.84 242: 4.38 243: 4.81 244: 5.43 245: 5.50 246: 4.50 247: 3.48 248: 3.18 249: 3.28 250: 3.10 251: 3.18 252: 2.91 253: 1.69 254: 1.90 255: 1.88 256: 1.67 257: 1.74 258: 1.82 259: 1.82 260: 1.72 261: 1.76 262: 1.76 263: 1.85 264: 1.72 265: 1.95 266: 1.86 267: 1.81 268: 1.82 269: 1.71 270: 1.71 271: 1.98 272: 1.90 273: 1.79 274: 1.85 275: 1.89 276: 1.81 277: 1.71 278: 1.78 279: 1.71 280: 1.89 281: 1.89 282: 1.91 283: 1.97 284: 1.69 285: 2.00 286: 1.61 287: 1.80 288: 1.83 289: 1.93 290: 1.96 291: 1.84 292: 1.67 293: 1.70 294: 1.78 295: 1.74 296: 1.71 297: 1.75 298: 1.71 299: 1.72 300: 1.58 301: 1.74 302: 1.75 303: 1.66 304: 1.64 305: 1.74 306: 1.71 307: 1.91 308: 1.93 309: 1.93 310: 1.92 311: 1.83 312: 1.90 313: 1.91 314: 1.95 315: 1.94 316: 1.94 317: 1.93 318: 1.94 319: 1.89 320: 1.71 321: 1.98 322: 1.82 323: 1.93 324: 1.92 325: 1.63 326: 1.78 327: 1.80 328: 1.77 329: 1.62 330: 1.57 331: 1.66 332: 1.67 333: 1.65 334: 1.66 335: 1.59 336: 1.61 337: 1.53 338: 1.57 339: 1.62 340: 1.59 341: 1.57 342: 1.72 343: 1.55 344: 1.58 345: 1.55 346: 1.54 347: 1.55 348: 1.52 349: 1.53 350: 1.55 351: 1.90 352: 1.74 353: 1.84 354: 1.92 355: 1.61 356: 1.66 357: 1.60 358: 1.83 359: 1.60 360: 1.87 361: 1.80 362: 1.59 363: 1.57 364: 1.36 365: 1.73 366: 1.71 367: 1.70 368: 1.59 369: 1.94 IR intensities (km·mol⁻¹) 1: 0.07 2: 0.03 3: 0.06 4: 0.03 5: 0.11 6: 0.18 7: 0.11 8: 0.03 9: 0.09 10: 0.10 11: 0.01 12: 0.07 13: 0.11 14: 0.21 15: 0.03 16: 0.03 17: 0.22 18: 0.19 19: 0.95 20: 0.16 21: 1.35 22: 0.20 23: 0.44 24: 0.57 25: 0.74 26: 1.90 27: 1.79 28: 1.27 29: 9.61 30: 0.42 31: 0.96 32: 1.53 33: 6.43 34: 2.22 35: 1.03 36: 0.20 37: 1.10 38: 2.48 39: 2.98 40: 0.71 41: 4.71 42: 2.55 43: 3.86 44: 0.14 45: 0.17 46: 2.22 47: 5.04 48: 22.38 49: 10.74 50: 6.38 51: 5.31 52: 2.89 53: 5.94 54: 12.51 55: 12.24 56: 15.15 57: 19.13 58: 5.68 59: 18.22 60: 14.81 61: 2.21 62: 24.31 63: 2.57 64: 11.72 65: 12.00 66: 15.10 67: 15.04 68: 12.31 69: 25.47 70: 7.25 71: 22.97 72: 30.30 73: 31.84 74: 13.90 75: 2.82 76: 2.90 77: 8.45 78: 0.41 79: 3.78 80: 4.14 81: 7.15 82: 3.53 83: 3.12 84: 4.30 85: 2.40 86: 7.89 87: 8.51 88: 5.96 89: 20.88 90: 13.33 91: 11.83 92: 5.22 93: 10.97 94: 45.41 95:140.27 96: 8.58 97: 0.29 98: 1.25 99: 3.03 100: 8.17 101: 2.29 102:338.24 103: 37.46 104: 69.86 105: 68.12 106: 5.93 107: 9.73 108: 18.65 109: 0.32 110: 5.78 111: 5.88 112: 1.47 113: 9.72 114: 22.08 115: 16.54 116: 3.61 117: 0.50 118: 14.18 119: 0.92 120: 1.77 121: 4.17 122: 1.69 123: 3.37 124: 2.39 125: 1.89 126: 13.64 127: 5.80 128: 7.06 129: 1.86 130: 1.03 131: 2.81 132: 4.13 133: 3.32 134: 7.14 135: 8.49 136: 6.53 137: 7.60 138: 5.50 139: 15.03 140: 7.06 141: 24.00 142: 6.53 143: 5.38 144: 6.38 145: 24.15 146: 3.35 147: 1.83 148: 4.47 149: 1.29 150: 4.17 151: 5.88 152: 3.98 153: 8.16 154: 2.08 155: 23.73 156: 8.19 157: 13.23 158: 5.97 159: 7.59 160: 11.62 161: 1.62 162: 12.62 163: 21.51 164: 15.93 165: 3.07 166: 9.55 167: 2.22 168: 15.23 169: 36.30 170: 4.02 171: 19.73 172: 29.26 173: 14.64 174: 17.15 175: 19.47 176: 2.48 177: 31.61 178: 15.69 179: 17.91 180: 25.80 181: 14.52 182: 8.99 183: 31.62 184: 7.85 185: 16.31 186:118.02 187: 77.10 188: 10.74 189: 26.75 190: 41.42 191: 9.45 192: 29.55 193: 5.10 194: 25.49 195: 12.57 196: 16.18 197: 11.91 198: 7.91 199: 15.44 200: 0.39 201: 28.87 202: 9.09 203: 0.71 204: 3.80 205: 0.82 206: 19.25 207: 11.23 208: 11.57 209: 4.23 210: 8.46 211: 5.60 212: 20.52 213: 21.24 214: 12.92 215: 10.67 216: 2.94 217: 7.50 218: 10.58 219: 43.50 220: 2.32 221: 11.28 222: 35.99 223: 4.28 224: 62.75 225: 3.61 226: 8.04 227: 11.88 228: 10.05 229: 21.69 230: 5.67 231: 2.64 232: 20.22 233: 1.68 234: 2.94 235: 2.16 236: 3.26 237: 3.44 238: 0.37 239: 6.67 240: 0.01 241: 4.35 242: 13.58 243: 1.24 244: 0.64 245: 1.30 246: 2.73 247: 4.41 248: 1.53 249: 1.66 250: 3.42 251: 3.03 252: 2.81 253: 0.61 254: 1.69 255: 1.82 256: 1.90 257: 5.29 258: 0.84 259: 3.60 260: 1.99 261: 9.90 262: 5.15 263: 1.62 264: 12.14 265: 0.16 266: 0.27 267: 0.92 268: 0.43 269: 10.84 270: 0.97 271: 0.03 272: 0.89 273: 0.43 274: 0.55 275: 1.99 276: 0.22 277: 2.35 278: 4.15 279: 1.65 280: 1.85 281: 0.78 282: 1.16 283: 0.32 284: 0.22 285: 0.33 286: 3.13 287: 0.81 288: 3.20 289: 2.62 290: 0.12 291: 8.39 292: 8.84 293:146.43 294:138.59 295: 16.75 296:146.48 297: 74.17 298:176.50 299:161.20 300:225.99 301: 85.18 302: 43.80 303:115.86 304: 85.32 305: 35.12 306: 44.04 307: 24.49 308: 2.56 309: 31.15 310: 35.33 311: 23.42 312: 58.79 313: 30.01 314: 21.84 315: 7.98 316: 18.96 317: 12.60 318: 24.06 319:135.16 320: 42.19 321: 47.40 322: 34.11 323: 37.47 324: 40.24 325: 45.92 326: 57.33 327: 54.02 328: 2.58 329: 54.66 330:203.85 331: 59.33 332:191.14 333: 71.05 334:140.83 335: 8.05 336:132.35 337:109.00 338: 44.73 339: 8.91 340:135.24 341:206.30 342: 56.27 343: 76.39 344:168.65 345:205.09 346:175.56 347:134.39 348:165.86 349: 59.88 350:150.57 351: 54.53 352: 82.68 353: 25.90 354:118.38 355: 51.38 356: 48.89 357: 43.94 358:100.39 359: 96.68 360: 97.38 361: 17.95 362:102.77 363: 36.97 364: 86.81 365: 12.48 366: 2.93 367: 2.82 368: 20.79 369: 9.03 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 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 363 : : # 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 11.15 -2.32419 ( 0.25%) -1.50114 ( 99.75%) -1.50316 2 12.43 -2.25978 ( 0.38%) -1.46893 ( 99.62%) -1.47193 3 17.28 -2.06449 ( 1.41%) -1.37125 ( 98.59%) -1.38100 4 19.23 -2.00109 ( 2.14%) -1.33953 ( 97.86%) -1.35371 5 25.55 -1.83310 ( 6.38%) -1.25546 ( 93.62%) -1.29232 6 29.30 -1.75203 ( 10.55%) -1.21487 ( 89.45%) -1.27152 7 32.37 -1.69308 ( 14.94%) -1.18534 ( 85.06%) -1.26121 8 36.00 -1.63026 ( 21.18%) -1.15386 ( 78.82%) -1.25476 9 37.36 -1.60831 ( 23.77%) -1.14286 ( 76.23%) -1.25348 10 39.94 -1.56890 ( 28.93%) -1.12310 ( 71.07%) -1.25208 11 50.96 -1.42512 ( 51.90%) -1.05092 ( 48.10%) -1.24511 12 56.90 -1.36011 ( 62.65%) -1.01824 ( 37.35%) -1.23242 13 65.91 -1.27364 ( 75.13%) -0.97468 ( 24.87%) -1.19927 14 71.45 -1.22628 ( 80.66%) -0.95079 ( 19.34%) -1.17300 15 83.21 -1.13706 ( 88.47%) -0.90566 ( 11.53%) -1.11037 16 84.06 -1.13108 ( 88.88%) -0.90263 ( 11.12%) -1.10567 17 94.17 -1.06485 ( 92.64%) -0.86900 ( 7.36%) -1.05043 18 97.38 -1.04533 ( 93.50%) -0.85907 ( 6.50%) -1.03323 19 100.10 -1.02933 ( 94.14%) -0.85092 ( 5.86%) -1.01888 20 107.05 -0.99037 ( 95.46%) -0.83102 ( 4.54%) -0.98313 21 116.79 -0.94001 ( 96.75%) -0.80523 ( 3.25%) -0.93563 22 126.92 -0.89214 ( 97.65%) -0.78059 ( 2.35%) -0.88951 23 134.52 -0.85879 ( 98.13%) -0.76336 ( 1.87%) -0.85700 24 141.42 -0.83021 ( 98.46%) -0.74854 ( 1.54%) -0.82896 25 155.41 -0.77667 ( 98.94%) -0.72060 ( 1.06%) -0.77608 26 159.26 -0.76282 ( 99.04%) -0.71334 ( 0.96%) -0.76234 27 163.09 -0.74945 ( 99.12%) -0.70631 ( 0.88%) -0.74907 28 164.96 -0.74303 ( 99.16%) -0.70293 ( 0.84%) -0.74269 29 173.81 -0.71374 ( 99.32%) -0.68745 ( 0.68%) -0.71356 30 176.07 -0.70651 ( 99.35%) -0.68362 ( 0.65%) -0.70636 31 182.76 -0.68574 ( 99.44%) -0.67257 ( 0.56%) -0.68567 32 193.40 -0.65442 ( 99.56%) -0.65580 ( 0.44%) -0.65443 33 197.63 -0.64252 ( 99.59%) -0.64940 ( 0.41%) -0.64254 34 201.54 -0.63177 ( 99.62%) -0.64360 ( 0.38%) -0.63182 35 203.74 -0.62584 ( 99.64%) -0.64039 ( 0.36%) -0.62589 36 210.40 -0.60829 ( 99.68%) -0.63086 ( 0.32%) -0.60837 37 214.02 -0.59901 ( 99.70%) -0.62579 ( 0.30%) -0.59909 38 225.15 -0.57163 ( 99.76%) -0.61078 ( 0.24%) -0.57173 39 228.91 -0.56274 ( 99.77%) -0.60587 ( 0.23%) -0.56284 40 230.37 -0.55935 ( 99.78%) -0.60399 ( 0.22%) -0.55945 41 237.13 -0.54391 ( 99.80%) -0.59542 ( 0.20%) -0.54401 42 240.76 -0.53584 ( 99.81%) -0.59092 ( 0.19%) -0.53595 43 244.91 -0.52682 ( 99.83%) -0.58586 ( 0.17%) -0.52692 44 248.38 -0.51938 ( 99.84%) -0.58169 ( 0.16%) -0.51949 45 251.87 -0.51206 ( 99.84%) -0.57756 ( 0.16%) -0.51216 46 260.62 -0.49421 ( 99.86%) -0.56744 ( 0.14%) -0.49431 47 267.04 -0.48159 ( 99.88%) -0.56023 ( 0.12%) -0.48168 48 268.70 -0.47840 ( 99.88%) -0.55840 ( 0.12%) -0.47850 49 269.51 -0.47685 ( 99.88%) -0.55751 ( 0.12%) -0.47694 50 272.06 -0.47200 ( 99.89%) -0.55472 ( 0.11%) -0.47209 51 280.62 -0.45614 ( 99.90%) -0.54554 ( 0.10%) -0.45623 52 286.53 -0.44554 ( 99.91%) -0.53936 ( 0.09%) -0.44563 53 297.20 -0.42713 ( 99.92%) -0.52853 ( 0.08%) -0.42721 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.136E+25 31280.644 190.023 195.286 ROT 0.778E+08 888.752 2.981 39.089 INT 0.106E+33 32169.397 193.003 234.375 TR 0.189E+29 1481.254 4.968 45.606 TOT 33650.6508 197.9716 279.9815 1171.4428 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.536257E-01 0.116400E+01 0.133028E+00 0.103097E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -141.584791920318 Eh :: ::.................................................:: :: total energy -142.615761407968 Eh :: :: zero point energy 1.110372029188 Eh :: :: G(RRHO) w/o ZPVE -0.079402541538 Eh :: :: G(RRHO) contrib. 1.030969487650 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -142.615761407968 Eh | | TOTAL ENTHALPY -141.451763653382 Eh | | TOTAL FREE ENERGY -141.584791920318 Eh | | GRADIENT NORM 0.000242045810 Eh/α | | HOMO-LUMO GAP 1.030388347802 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:57.007 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 57.994 sec * cpu-time: 0 d, 0 h, 7 min, 16.252 sec * ratio c/w: 7.522 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.147 sec * cpu-time: 0 d, 0 h, 0 min, 0.918 sec * ratio c/w: 6.229 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 14.925 sec * cpu-time: 0 d, 0 h, 1 min, 44.442 sec * ratio c/w: 6.998 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 42.688 sec * cpu-time: 0 d, 0 h, 5 min, 29.430 sec * ratio c/w: 7.717 speedup