----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:33:59.447 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node313 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111211111111 11111111111111111 # atoms in fragment 1/2: 88 1 fragment masses (1/2) : 742.75 1.01 CMA distance (Bohr) : 9.957 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 245 : : # atomic orbitals 244 : : # shells 140 : : # electrons 251 : : 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 -135.5837521 -0.135584E+03 0.567E+00 1.23 0.0 T 2 -134.3351544 0.124860E+01 0.639E+00 0.04 1.0 T 3 -136.7163141 -0.238116E+01 0.309E+00 0.57 1.0 T 4 -136.6703475 0.459666E-01 0.189E+00 0.70 1.0 T 5 -136.5134693 0.156878E+00 0.222E+00 0.04 1.0 T 6 -136.6873663 -0.173897E+00 0.925E-01 0.03 1.0 T 7 -136.7372923 -0.499260E-01 0.127E+00 0.49 1.0 T 8 -136.7571447 -0.198524E-01 0.633E-01 0.31 1.0 T 9 -136.7665669 -0.942218E-02 0.181E-01 0.08 1.0 T 10 -136.7668420 -0.275055E-03 0.183E-01 0.11 1.0 T 11 -136.7675015 -0.659575E-03 0.101E-01 0.15 1.0 T 12 -136.7676282 -0.126605E-03 0.593E-02 0.14 1.0 T 13 -136.7677377 -0.109548E-03 0.202E-02 0.13 1.0 T 14 -136.7677340 0.365783E-05 0.187E-02 0.12 1.0 T 15 -136.7677350 -0.973010E-06 0.195E-02 0.12 1.0 T 16 -136.7677461 -0.111268E-04 0.857E-03 0.12 1.2 T 17 -136.7677475 -0.133418E-05 0.589E-03 0.13 1.8 T 18 -136.7677484 -0.920054E-06 0.180E-03 0.13 5.9 T 19 -136.7677485 -0.758176E-07 0.585E-04 0.13 18.1 T 20 -136.7677485 -0.412558E-08 0.260E-04 0.13 40.8 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6977542 -18.9869 ... ... ... ... 120 2.0000 -0.3667724 -9.9804 121 2.0000 -0.3654520 -9.9445 122 2.0000 -0.3639307 -9.9031 123 2.0000 -0.3628434 -9.8735 124 2.0000 -0.3500458 -9.5252 125 2.0000 -0.3330438 -9.0626 126 0.9188 -0.3008904 -8.1876 (HOMO) 127 0.0796 -0.2962602 -8.0617 (LUMO) 128 0.0017 -0.2925107 -7.9596 129 -0.2518871 -6.8542 130 -0.2498937 -6.8000 131 -0.2489742 -6.7749 ... ... ... 244 1.8151164 49.3918 ------------------------------------------------------------- HL-Gap 0.0046302 Eh 0.1260 eV Fermi-level -0.3077784 Eh -8.3751 eV SCC (total) 0 d, 0 h, 0 min, 0.272 sec SCC setup ... 0 min, 0.003 sec ( 1.229%) Dispersion ... 0 min, 0.003 sec ( 1.076%) classical contributions ... 0 min, 0.000 sec ( 0.075%) integral evaluation ... 0 min, 0.010 sec ( 3.582%) iterations ... 0 min, 0.217 sec ( 79.965%) molecular gradient ... 0 min, 0.037 sec ( 13.585%) printout ... 0 min, 0.001 sec ( 0.471%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -134.844194863536 Eh :: :: total w/o Gsasa/hb -134.804969250532 Eh :: :: gradient norm 0.079890480228 Eh/a0 :: :: HOMO-LUMO gap 0.125995166184 eV :: ::.................................................:: :: SCC energy -136.767748474980 Eh :: :: -> isotropic ES 0.137442947608 Eh :: :: -> anisotropic ES 0.023104483532 Eh :: :: -> anisotropic XC 0.098980366745 Eh :: :: -> dispersion -0.148497792104 Eh :: :: -> Gsolv -0.063736131326 Eh :: :: -> Gelec -0.024510518322 Eh :: :: -> Gsasa -0.043749492876 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.915268203045 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000350 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 267 : : ANC micro-cycles 20 : : degrees of freedom 261 : :.................................................: : 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 1.0064378168419409E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010168 0.010391 0.010500 0.010584 0.010629 0.010880 0.011053 0.011146 0.011368 0.011630 0.012190 Highest eigenvalues 2.017950 2.070404 2.072018 2.136651 2.136991 2.139355 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -136.7677485 -0.136768E+03 0.860E-04 0.13 0.0 T 2 -136.7677478 0.686527E-06 0.562E-03 0.13 1.9 T 3 -136.7677485 -0.701670E-06 0.406E-04 0.13 26.1 T 4 -136.7677485 -0.613710E-08 0.766E-05 0.13 138.3 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.037 sec * total energy : -134.8441949 Eh change -0.2077229E-08 Eh gradient norm : 0.0798917 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3904337 α lambda -0.1961673E-01 maximum displ.: 0.1245624 α in ANC's #50, #136, #52, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -136.8643838 -0.136864E+03 0.586E-01 0.06 0.0 T 2 -136.8068692 0.575146E-01 0.194E+00 0.69 1.0 T 3 -136.8647212 -0.578520E-01 0.558E-01 0.33 1.0 T 4 -136.8724164 -0.769518E-02 0.278E-01 0.10 1.0 T 5 -136.8730456 -0.629199E-03 0.220E-01 0.09 1.0 T 6 -136.8743557 -0.131014E-02 0.567E-02 0.15 1.0 T 7 -136.8744659 -0.110186E-03 0.489E-02 0.12 1.0 T 8 -136.8745647 -0.988021E-04 0.154E-02 0.12 1.0 T 9 -136.8745664 -0.175290E-05 0.108E-02 0.12 1.0 T 10 -136.8745675 -0.106779E-05 0.506E-03 0.12 2.1 T 11 -136.8745682 -0.743116E-06 0.187E-03 0.12 5.7 T 12 -136.8745684 -0.177289E-06 0.855E-04 0.12 12.4 T 13 -136.8745684 0.251376E-07 0.100E-03 0.12 10.6 T 14 -136.8745684 -0.212238E-07 0.723E-04 0.12 14.7 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.036 sec * total energy : -134.8575832 Eh change -0.1338834E-01 Eh gradient norm : 0.0298336 Eh/α predicted -0.1130525E-01 ( -15.56%) displ. norm : 0.4146590 α lambda -0.6398215E-02 maximum displ.: 0.1403226 α in ANC's #50, #16, #32, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -136.9222751 -0.136922E+03 0.469E-01 0.07 0.0 T 2 -136.8754868 0.467883E-01 0.168E+00 0.62 1.0 T 3 -136.9206433 -0.451565E-01 0.529E-01 0.30 1.0 T 4 -136.9298868 -0.924350E-02 0.935E-02 0.13 1.0 T 5 -136.9299040 -0.171434E-04 0.689E-02 0.10 1.0 T 6 -136.9299240 -0.200418E-04 0.439E-02 0.12 1.0 T 7 -136.9300093 -0.852477E-04 0.168E-02 0.11 1.0 T 8 -136.9300339 -0.246827E-04 0.613E-03 0.12 1.7 T 9 -136.9300347 -0.792288E-06 0.561E-03 0.12 1.9 T 10 -136.9300349 -0.152960E-06 0.473E-03 0.12 2.2 T 11 -136.9300356 -0.677686E-06 0.111E-03 0.12 9.5 T 12 -136.9300356 -0.202895E-07 0.107E-03 0.12 9.9 T 13 -136.9300356 -0.147805E-07 0.404E-04 0.12 26.3 T 14 -136.9300356 -0.521248E-08 0.181E-04 0.12 58.6 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.036 sec * total energy : -134.8617824 Eh change -0.4199149E-02 Eh gradient norm : 0.0132391 Eh/α predicted -0.3753919E-02 ( -10.60%) displ. norm : 0.4011651 α lambda -0.2364647E-02 maximum displ.: 0.1307804 α in ANC's #16, #20, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -136.9347719 -0.136935E+03 0.425E-01 0.07 0.0 T 2 -136.8943229 0.404489E-01 0.156E+00 0.56 1.0 T 3 -136.9331134 -0.387905E-01 0.476E-01 0.27 1.0 T 4 -136.9407418 -0.762833E-02 0.801E-02 0.12 1.0 T 5 -136.9408409 -0.991712E-04 0.383E-02 0.11 1.0 T 6 -136.9408473 -0.633110E-05 0.216E-02 0.11 1.0 T 7 -136.9408530 -0.570622E-05 0.142E-02 0.11 1.0 T 8 -136.9408524 0.587145E-06 0.131E-02 0.11 1.0 T 9 -136.9408601 -0.771249E-05 0.271E-03 0.11 3.9 T 10 -136.9408601 0.275168E-07 0.251E-03 0.11 4.2 T 11 -136.9408603 -0.223388E-06 0.823E-04 0.11 12.9 T 12 -136.9408603 0.555627E-08 0.116E-03 0.11 9.2 T 13 -136.9408603 -0.814310E-08 0.712E-04 0.11 14.9 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.036 sec * total energy : -134.8635701 Eh change -0.1787720E-02 Eh gradient norm : 0.0121924 Eh/α predicted -0.1372629E-02 ( -23.22%) displ. norm : 0.4955158 α lambda -0.1880433E-02 maximum displ.: 0.1790613 α in ANC's #20, #16, #4, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -136.9350108 -0.136935E+03 0.363E-01 0.07 0.0 T 2 -136.9025348 0.324761E-01 0.136E+00 0.47 1.0 T 3 -136.9338369 -0.313022E-01 0.390E-01 0.23 1.0 T 4 -136.9386640 -0.482708E-02 0.143E-01 0.09 1.0 T 5 -136.9392294 -0.565377E-03 0.513E-02 0.11 1.0 T 6 -136.9391720 0.574526E-04 0.300E-02 0.10 1.0 T 7 -136.9392321 -0.601366E-04 0.167E-02 0.11 1.0 T 8 -136.9392472 -0.150782E-04 0.620E-03 0.10 1.7 T 9 -136.9392496 -0.246814E-05 0.339E-03 0.11 3.1 T 10 -136.9392495 0.117054E-06 0.298E-03 0.11 3.6 T 11 -136.9392499 -0.430388E-06 0.188E-03 0.11 5.6 T 12 -136.9392500 -0.837449E-07 0.996E-04 0.11 10.6 T 13 -136.9392501 -0.309665E-07 0.461E-04 0.11 23.0 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.036 sec * total energy : -134.8649594 Eh change -0.1389309E-02 Eh gradient norm : 0.0088194 Eh/α predicted -0.1171075E-02 ( -15.71%) displ. norm : 0.4912144 α lambda -0.1236415E-02 maximum displ.: 0.1889356 α in ANC's #4, #20, #8, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -136.9331453 -0.136933E+03 0.230E-01 0.08 0.0 T 2 -136.9153060 0.178394E-01 0.926E-01 0.31 1.0 T 3 -136.9329652 -0.176593E-01 0.209E-01 0.16 1.0 T 4 -136.9333936 -0.428332E-03 0.179E-01 0.07 1.0 T 5 -136.9345108 -0.111725E-02 0.701E-02 0.13 1.0 T 6 -136.9345157 -0.489834E-05 0.776E-02 0.12 1.0 T 7 -136.9347291 -0.213375E-03 0.163E-02 0.11 1.0 T 8 -136.9347416 -0.124959E-04 0.476E-03 0.11 2.2 T 9 -136.9347415 0.371397E-07 0.554E-03 0.11 1.9 T 10 -136.9347422 -0.692705E-06 0.115E-03 0.11 9.2 T 11 -136.9347422 0.436740E-07 0.167E-03 0.11 6.4 T 12 -136.9347422 -0.648351E-07 0.603E-04 0.11 17.6 T 13 -136.9347423 -0.927201E-09 0.574E-04 0.11 18.5 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.036 sec * total energy : -134.8659102 Eh change -0.9508608E-03 Eh gradient norm : 0.0072278 Eh/α predicted -0.7673772E-03 ( -19.30%) displ. norm : 0.5060285 α lambda -0.1016814E-02 maximum displ.: 0.2231643 α in ANC's #4, #8, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -136.9325707 -0.136933E+03 0.129E-01 0.10 0.0 T 2 -136.9270001 0.557066E-02 0.468E-01 0.19 1.0 T 3 -136.9328285 -0.582839E-02 0.822E-02 0.11 1.0 T 4 -136.9327892 0.392353E-04 0.635E-02 0.10 1.0 T 5 -136.9327057 0.835228E-04 0.572E-02 0.13 1.0 T 6 -136.9328820 -0.176278E-03 0.130E-02 0.10 1.0 T 7 -136.9329023 -0.203628E-04 0.769E-03 0.11 1.4 T 8 -136.9329036 -0.130964E-05 0.457E-03 0.11 2.3 T 9 -136.9329043 -0.629087E-06 0.134E-03 0.11 7.9 T 10 -136.9329043 -0.442820E-07 0.669E-04 0.11 15.9 T 11 -136.9329043 0.123675E-07 0.918E-04 0.11 11.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.037 sec * total energy : -134.8666862 Eh change -0.7759346E-03 Eh gradient norm : 0.0062654 Eh/α predicted -0.6386019E-03 ( -17.70%) displ. norm : 0.4758142 α lambda -0.7534868E-03 maximum displ.: 0.2329945 α in ANC's #4, #8, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -136.9334938 -0.136933E+03 0.896E-02 0.11 0.0 T 2 -136.9330832 0.410572E-03 0.130E-01 0.12 1.0 T 3 -136.9328684 0.214785E-03 0.175E-01 0.09 1.0 T 4 -136.9335303 -0.661892E-03 0.431E-02 0.11 1.0 T 5 -136.9335153 0.150084E-04 0.272E-02 0.11 1.0 T 6 -136.9335367 -0.214137E-04 0.117E-02 0.12 1.0 T 7 -136.9335463 -0.961542E-05 0.476E-03 0.11 2.2 T 8 -136.9335470 -0.670869E-06 0.207E-03 0.11 5.1 T 9 -136.9335467 0.274605E-06 0.361E-03 0.11 2.9 T 10 -136.9335472 -0.445055E-06 0.569E-04 0.11 18.6 T 11 -136.9335472 -0.649879E-08 0.390E-04 0.11 27.2 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.037 sec * total energy : -134.8672460 Eh change -0.5598170E-03 Eh gradient norm : 0.0055574 Eh/α predicted -0.4620380E-03 ( -17.47%) displ. norm : 0.4264211 α lambda -0.5490355E-03 maximum displ.: 0.2275398 α in ANC's #4, #6, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -136.9375034 -0.136938E+03 0.666E-02 0.11 0.0 T 2 -136.9374405 0.629448E-04 0.660E-02 0.11 1.0 T 3 -136.9373501 0.903982E-04 0.832E-02 0.11 1.0 T 4 -136.9374661 -0.116034E-03 0.710E-02 0.12 1.0 T 5 -136.9374939 -0.278130E-04 0.265E-02 0.11 1.0 T 6 -136.9375247 -0.308252E-04 0.859E-03 0.12 1.2 T 7 -136.9375275 -0.276497E-05 0.290E-03 0.11 3.7 T 8 -136.9375278 -0.253639E-06 0.119E-03 0.11 8.9 T 9 -136.9375276 0.127547E-06 0.203E-03 0.11 5.2 T 10 -136.9375278 -0.170308E-06 0.328E-04 0.11 32.3 T 11 -136.9375278 -0.361848E-08 0.114E-04 0.11 93.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.037 sec * total energy : -134.8676363 Eh change -0.3902885E-03 Eh gradient norm : 0.0070029 Eh/α predicted -0.3244386E-03 ( -16.87%) displ. norm : 0.4099371 α lambda -0.4595349E-03 maximum displ.: 0.2250666 α in ANC's #4, #6, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -136.9388667 -0.136939E+03 0.634E-02 0.12 0.0 T 2 -136.9387537 0.112932E-03 0.810E-02 0.11 1.0 T 3 -136.9387454 0.836031E-05 0.867E-02 0.11 1.0 T 4 -136.9388215 -0.761504E-04 0.548E-02 0.13 1.0 T 5 -136.9388752 -0.536641E-04 0.203E-02 0.11 1.0 T 6 -136.9388936 -0.184539E-04 0.669E-03 0.12 1.6 T 7 -136.9388951 -0.145234E-05 0.273E-03 0.11 3.9 T 8 -136.9388951 -0.453260E-07 0.294E-03 0.12 3.6 T 9 -136.9388953 -0.173401E-06 0.131E-03 0.11 8.1 T 10 -136.9388953 -0.448545E-07 0.500E-04 0.11 21.2 T 11 -136.9388954 -0.857870E-08 0.174E-04 0.11 61.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.037 sec * total energy : -134.8679700 Eh change -0.3336698E-03 Eh gradient norm : 0.0048367 Eh/α predicted -0.2684017E-03 ( -19.56%) displ. norm : 0.3882469 α lambda -0.4108694E-03 maximum displ.: 0.2194896 α in ANC's #4, #6, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -136.9402605 -0.136940E+03 0.638E-02 0.11 0.0 T 2 -136.9394119 0.848578E-03 0.196E-01 0.13 1.0 T 3 -136.9402901 -0.878202E-03 0.466E-02 0.11 1.0 T 4 -136.9402936 -0.349904E-05 0.375E-02 0.12 1.0 T 5 -136.9402744 0.191862E-04 0.328E-02 0.11 1.0 T 6 -136.9403144 -0.399501E-04 0.640E-03 0.12 1.7 T 7 -136.9403170 -0.260719E-05 0.171E-03 0.11 6.2 T 8 -136.9403171 -0.873764E-07 0.107E-03 0.11 9.9 T 9 -136.9403170 0.924863E-07 0.171E-03 0.11 6.2 T 10 -136.9403171 -0.923498E-07 0.817E-04 0.11 13.0 T 11 -136.9403171 -0.214540E-07 0.838E-05 0.11 126.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.037 sec * total energy : -134.8682979 Eh change -0.3279295E-03 Eh gradient norm : 0.0046812 Eh/α predicted -0.2364026E-03 ( -27.91%) displ. norm : 0.4137809 α lambda -0.4012147E-03 maximum displ.: 0.2390554 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -136.9388375 -0.136939E+03 0.887E-02 0.10 0.0 T 2 -136.9359304 0.290710E-02 0.375E-01 0.16 1.0 T 3 -136.9389666 -0.303615E-02 0.389E-02 0.11 1.0 T 4 -136.9387930 0.173586E-03 0.785E-02 0.11 1.0 T 5 -136.9389636 -0.170593E-03 0.337E-02 0.11 1.0 T 6 -136.9389964 -0.328445E-04 0.428E-03 0.11 2.5 T 7 -136.9389969 -0.456609E-06 0.359E-03 0.11 2.9 T 8 -136.9389973 -0.425260E-06 0.229E-03 0.11 4.6 T 9 -136.9389974 -0.133944E-06 0.695E-04 0.11 15.3 T 10 -136.9389974 0.164354E-08 0.113E-03 0.11 9.4 T 11 -136.9389975 -0.411678E-07 0.241E-04 0.11 43.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.037 sec * total energy : -134.8686057 Eh change -0.3078015E-03 Eh gradient norm : 0.0041460 Eh/α predicted -0.2349554E-03 ( -23.67%) displ. norm : 0.3747309 α lambda -0.2851063E-03 maximum displ.: 0.2223942 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -136.9375346 -0.136938E+03 0.694E-02 0.10 0.0 T 2 -136.9360087 0.152592E-02 0.273E-01 0.14 1.0 T 3 -136.9376084 -0.159970E-02 0.291E-02 0.11 1.0 T 4 -136.9375881 0.202732E-04 0.351E-02 0.11 1.0 T 5 -136.9375940 -0.590324E-05 0.250E-02 0.10 1.0 T 6 -136.9376153 -0.212675E-04 0.426E-03 0.11 2.5 T 7 -136.9376170 -0.172814E-05 0.317E-03 0.11 3.3 T 8 -136.9376175 -0.481812E-06 0.198E-03 0.11 5.4 T 9 -136.9376176 -0.115709E-06 0.567E-04 0.11 18.7 T 10 -136.9376176 0.151121E-07 0.727E-04 0.11 14.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.037 sec * total energy : -134.8688218 Eh change -0.2161166E-03 Eh gradient norm : 0.0037103 Eh/α predicted -0.1625727E-03 ( -24.78%) displ. norm : 0.3335566 α lambda -0.2152464E-03 maximum displ.: 0.2019538 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -136.9370314 -0.136937E+03 0.649E-02 0.10 0.0 T 2 -136.9355910 0.144034E-02 0.263E-01 0.14 1.0 T 3 -136.9370990 -0.150797E-02 0.254E-02 0.11 1.0 T 4 -136.9370795 0.195130E-04 0.359E-02 0.10 1.0 T 5 -136.9370987 -0.191949E-04 0.130E-02 0.11 1.0 T 6 -136.9371032 -0.455036E-05 0.391E-03 0.11 2.7 T 7 -136.9371036 -0.315287E-06 0.144E-03 0.11 7.4 T 8 -136.9371036 -0.212030E-07 0.114E-03 0.11 9.3 T 9 -136.9371036 -0.309125E-07 0.490E-04 0.11 21.6 T 10 -136.9371036 0.103747E-07 0.656E-04 0.11 16.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.037 sec * total energy : -134.8689967 Eh change -0.1749067E-03 Eh gradient norm : 0.0036565 Eh/α predicted -0.1195978E-03 ( -31.62%) displ. norm : 0.3700368 α lambda -0.2361055E-03 maximum displ.: 0.2221956 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -136.9375180 -0.136938E+03 0.609E-02 0.10 0.0 T 2 -136.9366738 0.844200E-03 0.197E-01 0.13 1.0 T 3 -136.9375541 -0.880306E-03 0.350E-02 0.10 1.0 T 4 -136.9375419 0.121396E-04 0.399E-02 0.10 1.0 T 5 -136.9375576 -0.156553E-04 0.103E-02 0.10 1.0 T 6 -136.9375620 -0.436097E-05 0.286E-03 0.11 3.7 T 7 -136.9375618 0.144257E-06 0.298E-03 0.10 3.6 T 8 -136.9375621 -0.304821E-06 0.129E-03 0.11 8.2 T 9 -136.9375621 -0.351090E-07 0.631E-04 0.11 16.8 T 10 -136.9375622 -0.183113E-07 0.463E-04 0.11 22.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.037 sec * total energy : -134.8691889 Eh change -0.1921507E-03 Eh gradient norm : 0.0035975 Eh/α predicted -0.1342200E-03 ( -30.15%) displ. norm : 0.4223098 α lambda -0.2425105E-03 maximum displ.: 0.2497257 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -136.9380362 -0.136938E+03 0.712E-02 0.10 0.0 T 2 -136.9367460 0.129024E-02 0.231E-01 0.14 1.0 T 3 -136.9380940 -0.134800E-02 0.414E-02 0.10 1.0 T 4 -136.9380340 0.599954E-04 0.531E-02 0.10 1.0 T 5 -136.9380956 -0.615691E-04 0.800E-03 0.10 1.3 T 6 -136.9380992 -0.360621E-05 0.321E-03 0.10 3.3 T 7 -136.9380995 -0.350095E-06 0.275E-03 0.10 3.9 T 8 -136.9380999 -0.421676E-06 0.106E-03 0.10 10.0 T 9 -136.9380999 0.636726E-08 0.139E-03 0.10 7.6 T 10 -136.9381000 -0.637121E-07 0.554E-04 0.10 19.1 T 11 -136.9381000 -0.100160E-07 0.120E-04 0.10 88.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.037 sec * total energy : -134.8693817 Eh change -0.1928749E-03 Eh gradient norm : 0.0037812 Eh/α predicted -0.1428821E-03 ( -25.92%) displ. norm : 0.4350345 α lambda -0.2141593E-03 maximum displ.: 0.2525495 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -136.9386477 -0.136939E+03 0.689E-02 0.10 0.0 T 2 -136.9374855 0.116220E-02 0.211E-01 0.13 1.0 T 3 -136.9386983 -0.121277E-02 0.396E-02 0.10 1.0 T 4 -136.9385254 0.172855E-03 0.692E-02 0.09 1.0 T 5 -136.9386981 -0.172676E-03 0.877E-03 0.10 1.2 T 6 -136.9387014 -0.329291E-05 0.421E-03 0.10 2.5 T 7 -136.9387029 -0.147944E-05 0.217E-03 0.10 4.9 T 8 -136.9387032 -0.368761E-06 0.125E-03 0.10 8.5 T 9 -136.9387032 -0.260084E-08 0.131E-03 0.10 8.1 T 10 -136.9387033 -0.433210E-07 0.458E-04 0.10 23.1 T 11 -136.9387033 -0.561019E-08 0.139E-04 0.10 76.1 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.037 sec * total energy : -134.8695536 Eh change -0.1718728E-03 Eh gradient norm : 0.0037349 Eh/α predicted -0.1273471E-03 ( -25.91%) displ. norm : 0.4473943 α lambda -0.2088968E-03 maximum displ.: 0.2517775 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -136.9389598 -0.136939E+03 0.779E-02 0.09 0.0 T 2 -136.9366763 0.228352E-02 0.289E-01 0.15 1.0 T 3 -136.9390186 -0.234238E-02 0.437E-02 0.11 1.0 T 4 -136.9385235 0.495153E-03 0.108E-01 0.08 1.0 T 5 -136.9389147 -0.391238E-03 0.378E-02 0.12 1.0 T 6 -136.9390579 -0.143212E-03 0.142E-02 0.10 1.0 T 7 -136.9390672 -0.929090E-05 0.354E-03 0.10 3.0 T 8 -136.9390674 -0.203402E-06 0.176E-03 0.10 6.0 T 9 -136.9390676 -0.115562E-06 0.114E-03 0.10 9.3 T 10 -136.9390676 -0.287461E-07 0.423E-04 0.10 25.0 T 11 -136.9390676 -0.172992E-08 0.279E-04 0.10 38.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.037 sec * total energy : -134.8697234 Eh change -0.1697786E-03 Eh gradient norm : 0.0035050 Eh/α predicted -0.1253582E-03 ( -26.16%) displ. norm : 0.4705204 α lambda -0.2210800E-03 maximum displ.: 0.2491869 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -136.9393630 -0.136939E+03 0.834E-02 0.09 0.0 T 2 -136.9365811 0.278187E-02 0.318E-01 0.15 1.0 T 3 -136.9393996 -0.281855E-02 0.522E-02 0.11 1.0 T 4 -136.9381977 0.120198E-02 0.160E-01 0.07 1.0 T 5 -136.9391978 -0.100019E-02 0.444E-02 0.12 1.0 T 6 -136.9394513 -0.253480E-03 0.304E-02 0.10 1.0 T 7 -136.9394903 -0.389307E-04 0.744E-03 0.10 1.4 T 8 -136.9394929 -0.261936E-05 0.259E-03 0.10 4.1 T 9 -136.9394932 -0.307794E-06 0.230E-03 0.10 4.6 T 10 -136.9394934 -0.172433E-06 0.488E-04 0.10 21.7 T 11 -136.9394933 0.141156E-08 0.349E-04 0.10 30.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.037 sec * total energy : -134.8699011 Eh change -0.1777602E-03 Eh gradient norm : 0.0037086 Eh/α predicted -0.1350142E-03 ( -24.05%) displ. norm : 0.4651660 α lambda -0.2144470E-03 maximum displ.: 0.2230679 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -136.9390347 -0.136939E+03 0.941E-02 0.09 0.0 T 2 -136.9348420 0.419270E-02 0.399E-01 0.16 1.0 T 3 -136.9390555 -0.421341E-02 0.667E-02 0.11 1.0 T 4 -136.9372917 0.176376E-02 0.188E-01 0.06 1.0 T 5 -136.9388445 -0.155281E-02 0.594E-02 0.11 1.0 T 6 -136.9391996 -0.355138E-03 0.286E-02 0.10 1.0 T 7 -136.9392298 -0.301703E-04 0.118E-02 0.10 1.0 T 8 -136.9392365 -0.665333E-05 0.407E-03 0.10 2.6 T 9 -136.9392373 -0.879802E-06 0.288E-03 0.10 3.7 T 10 -136.9392376 -0.287591E-06 0.875E-04 0.10 12.1 T 11 -136.9392376 -0.511506E-08 0.537E-04 0.10 19.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.037 sec * total energy : -134.8700721 Eh change -0.1709936E-03 Eh gradient norm : 0.0042189 Eh/α predicted -0.1304248E-03 ( -23.73%) displ. norm : 0.4628817 α lambda -0.2043087E-03 maximum displ.: 0.2207026 α in ANC's #1, #4, #2, ... * RMSD in coord.: 0.6799961 α energy gain -0.2587727E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0115831156564264E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010248 0.010554 0.010778 0.010835 0.011023 0.011309 0.011534 0.011740 0.012158 0.012332 0.012879 Highest eigenvalues 2.115261 2.152734 2.159922 2.256906 2.259820 2.260513 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -136.9390509 -0.136939E+03 0.878E-02 0.08 0.0 T 2 -136.9358429 0.320796E-02 0.352E-01 0.15 1.0 T 3 -136.9390860 -0.324308E-02 0.568E-02 0.11 1.0 T 4 -136.9372915 0.179452E-02 0.183E-01 0.05 1.0 T 5 -136.9388809 -0.158941E-02 0.587E-02 0.11 1.0 T 6 -136.9391897 -0.308768E-03 0.846E-03 0.10 1.3 T 7 -136.9391899 -0.249462E-06 0.112E-02 0.10 1.0 T 8 -136.9391962 -0.622510E-05 0.234E-03 0.09 4.5 T 9 -136.9391964 -0.236713E-06 0.154E-03 0.09 6.9 T 10 -136.9391964 -0.256068E-07 0.120E-03 0.09 8.9 T 11 -136.9391965 -0.383620E-07 0.453E-04 0.09 23.4 T 12 -136.9391965 -0.114755E-07 0.154E-04 0.09 69.0 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.037 sec * total energy : -134.8702354 Eh change -0.1632159E-03 Eh gradient norm : 0.0043643 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0602653 α lambda -0.8567894E-04 maximum displ.: 0.0216528 α in ANC's #4, #1, #11, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -136.9404730 -0.136940E+03 0.157E-02 0.09 0.0 T 2 -136.9404612 0.117667E-04 0.173E-02 0.09 1.0 T 3 -136.9404273 0.339562E-04 0.405E-02 0.10 1.0 T 4 -136.9404721 -0.448646E-04 0.799E-03 0.09 1.3 T 5 -136.9404707 0.141663E-05 0.786E-03 0.09 1.3 T 6 -136.9404723 -0.159108E-05 0.522E-03 0.09 2.0 T 7 -136.9404747 -0.240372E-05 0.743E-04 0.09 14.3 T 8 -136.9404747 -0.163840E-07 0.325E-04 0.09 32.6 T 9 -136.9404747 0.458536E-08 0.449E-04 0.09 23.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8703056 Eh change -0.7023947E-04 Eh gradient norm : 0.0020752 Eh/α predicted -0.4300870E-04 ( -38.77%) displ. norm : 0.1745060 α lambda -0.1482951E-03 maximum displ.: 0.0725754 α in ANC's #4, #1, #11, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -136.9418128 -0.136942E+03 0.420E-02 0.09 0.0 T 2 -136.9417777 0.351145E-04 0.668E-02 0.10 1.0 T 3 -136.9417610 0.166941E-04 0.493E-02 0.09 1.0 T 4 -136.9417690 -0.802195E-05 0.401E-02 0.10 1.0 T 5 -136.9417999 -0.308815E-04 0.225E-02 0.09 1.0 T 6 -136.9418093 -0.942776E-05 0.125E-02 0.09 1.0 T 7 -136.9418203 -0.109624E-04 0.207E-03 0.09 5.1 T 8 -136.9418205 -0.192456E-06 0.117E-03 0.09 9.1 T 9 -136.9418205 -0.251067E-07 0.107E-03 0.09 9.9 T 10 -136.9418205 -0.407863E-07 0.246E-04 0.09 43.2 T 11 -136.9418205 -0.203809E-08 0.115E-04 0.09 92.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.037 sec * total energy : -134.8704020 Eh change -0.9636236E-04 Eh gradient norm : 0.0025121 Eh/α predicted -0.7640584E-04 ( -20.71%) displ. norm : 0.1408607 α lambda -0.6081271E-04 maximum displ.: 0.0664508 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -136.9417238 -0.136942E+03 0.294E-02 0.09 0.0 T 2 -136.9415618 0.161976E-03 0.880E-02 0.10 1.0 T 3 -136.9417158 -0.153976E-03 0.281E-02 0.09 1.0 T 4 -136.9417274 -0.115942E-04 0.160E-02 0.09 1.0 T 5 -136.9417244 0.298716E-05 0.141E-02 0.09 1.0 T 6 -136.9417304 -0.596934E-05 0.253E-03 0.09 4.2 T 7 -136.9417305 -0.105761E-06 0.134E-03 0.09 7.9 T 8 -136.9417305 -0.243164E-07 0.838E-04 0.09 12.7 T 9 -136.9417306 -0.470195E-07 0.564E-04 0.09 18.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.037 sec * total energy : -134.8704516 Eh change -0.4967653E-04 Eh gradient norm : 0.0031129 Eh/α predicted -0.3115397E-04 ( -37.29%) displ. norm : 0.2393122 α lambda -0.9744034E-04 maximum displ.: 0.1157989 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -136.9408878 -0.136941E+03 0.453E-02 0.09 0.0 T 2 -136.9401196 0.768235E-03 0.176E-01 0.12 1.0 T 3 -136.9409147 -0.795090E-03 0.268E-02 0.09 1.0 T 4 -136.9409140 0.685724E-06 0.223E-02 0.09 1.0 T 5 -136.9409078 0.624883E-05 0.174E-02 0.09 1.0 T 6 -136.9409158 -0.807626E-05 0.470E-03 0.09 2.3 T 7 -136.9409162 -0.329335E-06 0.341E-03 0.09 3.1 T 8 -136.9409168 -0.603982E-06 0.880E-04 0.09 12.0 T 9 -136.9409168 -0.449566E-07 0.401E-04 0.09 26.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8705297 Eh change -0.7807958E-04 Eh gradient norm : 0.0026058 Eh/α predicted -0.5151095E-04 ( -34.03%) displ. norm : 0.2950882 α lambda -0.1072872E-03 maximum displ.: 0.1476882 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -136.9398442 -0.136940E+03 0.497E-02 0.09 0.0 T 2 -136.9386401 0.120417E-02 0.211E-01 0.12 1.0 T 3 -136.9398645 -0.122443E-02 0.334E-02 0.10 1.0 T 4 -136.9398295 0.350296E-04 0.416E-02 0.08 1.0 T 5 -136.9398626 -0.330937E-04 0.191E-02 0.10 1.0 T 6 -136.9398851 -0.225551E-04 0.103E-02 0.09 1.0 T 7 -136.9398895 -0.435012E-05 0.365E-03 0.09 2.9 T 8 -136.9398901 -0.637122E-06 0.660E-04 0.09 16.1 T 9 -136.9398901 -0.125929E-07 0.383E-04 0.09 27.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8706159 Eh change -0.8622449E-04 Eh gradient norm : 0.0020927 Eh/α predicted -0.5831748E-04 ( -32.37%) displ. norm : 0.3063061 α lambda -0.1052423E-03 maximum displ.: 0.1573223 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -136.9392959 -0.136939E+03 0.473E-02 0.09 0.0 T 2 -136.9380995 0.119632E-02 0.204E-01 0.12 1.0 T 3 -136.9393000 -0.120045E-02 0.354E-02 0.10 1.0 T 4 -136.9391357 0.164274E-03 0.657E-02 0.08 1.0 T 5 -136.9392978 -0.162089E-03 0.210E-02 0.10 1.0 T 6 -136.9393348 -0.369898E-04 0.111E-02 0.09 1.0 T 7 -136.9393417 -0.686301E-05 0.279E-03 0.09 3.8 T 8 -136.9393420 -0.323162E-06 0.109E-03 0.09 9.7 T 9 -136.9393420 -0.419275E-07 0.318E-04 0.09 33.3 T 10 -136.9393420 -0.295594E-08 0.212E-04 0.09 50.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.037 sec * total energy : -134.8707028 Eh change -0.8684850E-04 Eh gradient norm : 0.0024572 Eh/α predicted -0.5756156E-04 ( -33.72%) displ. norm : 0.3306978 α lambda -0.1136995E-03 maximum displ.: 0.1722129 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -136.9393840 -0.136939E+03 0.492E-02 0.09 0.0 T 2 -136.9382085 0.117548E-02 0.199E-01 0.12 1.0 T 3 -136.9393977 -0.118917E-02 0.329E-02 0.10 1.0 T 4 -136.9392416 0.156040E-03 0.617E-02 0.08 1.0 T 5 -136.9393821 -0.140503E-03 0.187E-02 0.10 1.0 T 6 -136.9394226 -0.404673E-04 0.896E-03 0.09 1.2 T 7 -136.9394304 -0.776939E-05 0.246E-03 0.09 4.3 T 8 -136.9394305 -0.150418E-06 0.167E-03 0.09 6.4 T 9 -136.9394306 -0.984377E-07 0.587E-04 0.09 18.1 T 10 -136.9394306 -0.132671E-07 0.186E-04 0.09 57.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.037 sec * total energy : -134.8707973 Eh change -0.9456583E-04 Eh gradient norm : 0.0027562 Eh/α predicted -0.6308511E-04 ( -33.29%) displ. norm : 0.3719776 α lambda -0.1220317E-03 maximum displ.: 0.1943707 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -136.9398467 -0.136940E+03 0.547E-02 0.09 0.0 T 2 -136.9385406 0.130616E-02 0.209E-01 0.13 1.0 T 3 -136.9398747 -0.133411E-02 0.331E-02 0.10 1.0 T 4 -136.9397152 0.159457E-03 0.599E-02 0.08 1.0 T 5 -136.9398166 -0.101414E-03 0.241E-02 0.10 1.0 T 6 -136.9398938 -0.771911E-04 0.787E-03 0.09 1.3 T 7 -136.9398991 -0.523120E-05 0.245E-03 0.09 4.3 T 8 -136.9398992 -0.122872E-06 0.191E-03 0.09 5.5 T 9 -136.9398993 -0.123773E-06 0.751E-04 0.09 14.1 T 10 -136.9398993 -0.211612E-07 0.226E-04 0.09 47.0 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.037 sec * total energy : -134.8708990 Eh change -0.1016859E-03 Eh gradient norm : 0.0026091 Eh/α predicted -0.6945895E-04 ( -31.69%) displ. norm : 0.4133087 α lambda -0.1268777E-03 maximum displ.: 0.2150680 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -136.9403930 -0.136940E+03 0.605E-02 0.08 0.0 T 2 -136.9387320 0.166098E-02 0.236E-01 0.13 1.0 T 3 -136.9404247 -0.169269E-02 0.361E-02 0.10 1.0 T 4 -136.9401232 0.301527E-03 0.749E-02 0.07 1.0 T 5 -136.9403075 -0.184294E-03 0.332E-02 0.10 1.0 T 6 -136.9404593 -0.151851E-03 0.517E-03 0.09 2.1 T 7 -136.9404597 -0.344739E-06 0.250E-03 0.09 4.2 T 8 -136.9404599 -0.259458E-06 0.141E-03 0.09 7.5 T 9 -136.9404600 -0.359619E-07 0.663E-04 0.09 16.0 T 10 -136.9404600 -0.159432E-07 0.185E-04 0.09 57.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.037 sec * total energy : -134.8710045 Eh change -0.1054788E-03 Eh gradient norm : 0.0022486 Eh/α predicted -0.7427707E-04 ( -29.58%) displ. norm : 0.4371498 α lambda -0.1259781E-03 maximum displ.: 0.2297720 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -136.9409406 -0.136941E+03 0.654E-02 0.08 0.0 T 2 -136.9388229 0.211765E-02 0.269E-01 0.14 1.0 T 3 -136.9409730 -0.215003E-02 0.391E-02 0.10 1.0 T 4 -136.9403874 0.585575E-03 0.965E-02 0.07 1.0 T 5 -136.9408537 -0.466270E-03 0.388E-02 0.10 1.0 T 6 -136.9410258 -0.172123E-03 0.427E-03 0.09 2.5 T 7 -136.9410255 0.312454E-06 0.349E-03 0.09 3.0 T 8 -136.9410262 -0.741438E-06 0.103E-03 0.09 10.2 T 9 -136.9410262 -0.345011E-08 0.539E-04 0.09 19.7 T 10 -136.9410262 -0.974444E-08 0.252E-04 0.09 42.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.037 sec * total energy : -134.8711080 Eh change -0.1035065E-03 Eh gradient norm : 0.0019831 Eh/α predicted -0.7502622E-04 ( -27.52%) displ. norm : 0.6451707 α lambda -0.1166188E-03 maximum displ.: 0.3472503 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -136.9413300 -0.136941E+03 0.104E-01 0.08 0.0 T 2 -136.9361955 0.513452E-02 0.431E-01 0.17 1.0 T 3 -136.9413513 -0.515585E-02 0.675E-02 0.11 1.0 T 4 -136.9392275 0.212388E-02 0.171E-01 0.05 1.0 T 5 -136.9412871 -0.205964E-02 0.614E-02 0.10 1.0 T 6 -136.9415714 -0.284239E-03 0.106E-02 0.09 1.0 T 7 -136.9415718 -0.402567E-06 0.955E-03 0.09 1.1 T 8 -136.9415777 -0.589990E-05 0.298E-03 0.09 3.6 T 9 -136.9415780 -0.378313E-06 0.154E-03 0.09 6.9 T 10 -136.9415781 -0.726982E-07 0.594E-04 0.09 17.8 T 11 -136.9415781 -0.272655E-08 0.290E-04 0.09 36.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.037 sec * total energy : -134.8712357 Eh change -0.1277062E-03 Eh gradient norm : 0.0021352 Eh/α predicted -0.6909668E-04 ( -45.89%) displ. norm : 0.2800978 α lambda -0.7139202E-04 maximum displ.: 0.1574734 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -136.9421909 -0.136942E+03 0.492E-02 0.09 0.0 T 2 -136.9406357 0.155519E-02 0.231E-01 0.13 1.0 T 3 -136.9422266 -0.159088E-02 0.274E-02 0.10 1.0 T 4 -136.9421461 0.804950E-04 0.430E-02 0.08 1.0 T 5 -136.9421823 -0.361666E-04 0.227E-02 0.10 1.0 T 6 -136.9422432 -0.609396E-04 0.953E-03 0.09 1.1 T 7 -136.9422473 -0.410371E-05 0.229E-03 0.09 4.6 T 8 -136.9422477 -0.326144E-06 0.633E-04 0.09 16.7 T 9 -136.9422476 0.313952E-08 0.571E-04 0.09 18.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8712988 Eh change -0.6307368E-04 Eh gradient norm : 0.0017286 Eh/α predicted -0.3850052E-04 ( -38.96%) displ. norm : 0.5376933 α lambda -0.1057386E-03 maximum displ.: 0.3060946 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -136.9428790 -0.136943E+03 0.101E-01 0.08 0.0 T 2 -136.9379847 0.489435E-02 0.421E-01 0.16 1.0 T 3 -136.9430063 -0.502158E-02 0.564E-02 0.10 1.0 T 4 -136.9425209 0.485351E-03 0.912E-02 0.07 1.0 T 5 -136.9426393 -0.118364E-03 0.577E-02 0.11 1.0 T 6 -136.9430951 -0.455835E-03 0.139E-02 0.09 1.0 T 7 -136.9431004 -0.531489E-05 0.440E-03 0.09 2.4 T 8 -136.9431018 -0.142763E-05 0.169E-03 0.09 6.3 T 9 -136.9431019 -0.485118E-07 0.829E-04 0.09 12.8 T 10 -136.9431019 0.181430E-08 0.689E-04 0.09 15.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.037 sec * total energy : -134.8714223 Eh change -0.1235253E-03 Eh gradient norm : 0.0018733 Eh/α predicted -0.5966508E-04 ( -51.70%) displ. norm : 0.5519399 α lambda -0.8889446E-04 maximum displ.: 0.3199373 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -136.9402155 -0.136940E+03 0.975E-02 0.08 0.0 T 2 -136.9354032 0.481236E-02 0.401E-01 0.16 1.0 T 3 -136.9402890 -0.488577E-02 0.592E-02 0.10 1.0 T 4 -136.9389120 0.137697E-02 0.140E-01 0.06 1.0 T 5 -136.9399359 -0.102389E-02 0.649E-02 0.11 1.0 T 6 -136.9404315 -0.495636E-03 0.857E-03 0.09 1.2 T 7 -136.9404310 0.529538E-06 0.605E-03 0.09 1.8 T 8 -136.9404340 -0.297490E-05 0.200E-03 0.09 5.3 T 9 -136.9404341 -0.145050E-06 0.185E-03 0.09 5.7 T 10 -136.9404342 -0.108221E-06 0.735E-04 0.09 14.4 T 11 -136.9404342 -0.174099E-07 0.317E-04 0.09 33.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.037 sec * total energy : -134.8715316 Eh change -0.1092965E-03 Eh gradient norm : 0.0024385 Eh/α predicted -0.5046733E-04 ( -53.83%) displ. norm : 0.3383193 α lambda -0.1014155E-03 maximum displ.: 0.1999909 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -136.9417217 -0.136942E+03 0.547E-02 0.09 0.0 T 2 -136.9408422 0.879505E-03 0.168E-01 0.11 1.0 T 3 -136.9417512 -0.908990E-03 0.336E-02 0.09 1.0 T 4 -136.9416886 0.626166E-04 0.497E-02 0.09 1.0 T 5 -136.9417472 -0.586276E-04 0.155E-02 0.09 1.0 T 6 -136.9417578 -0.105674E-04 0.348E-03 0.09 3.0 T 7 -136.9417583 -0.505994E-06 0.326E-03 0.09 3.3 T 8 -136.9417591 -0.792845E-06 0.106E-03 0.09 10.0 T 9 -136.9417591 -0.185051E-07 0.136E-03 0.09 7.8 T 10 -136.9417591 -0.576335E-07 0.696E-04 0.09 15.2 T 11 -136.9417592 -0.215326E-07 0.188E-04 0.09 56.3 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.037 sec * total energy : -134.8716159 Eh change -0.8428536E-04 Eh gradient norm : 0.0025015 Eh/α predicted -0.5651605E-04 ( -32.95%) displ. norm : 0.3835067 α lambda -0.1176025E-03 maximum displ.: 0.2310029 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -136.9417367 -0.136942E+03 0.621E-02 0.09 0.0 T 2 -136.9405956 0.114106E-02 0.181E-01 0.12 1.0 T 3 -136.9417784 -0.118278E-02 0.377E-02 0.09 1.0 T 4 -136.9412340 0.544330E-03 0.933E-02 0.07 1.0 T 5 -136.9416819 -0.447839E-03 0.259E-02 0.10 1.0 T 6 -136.9417795 -0.976251E-04 0.698E-03 0.09 1.5 T 7 -136.9417851 -0.558373E-05 0.238E-03 0.09 4.4 T 8 -136.9417856 -0.503731E-06 0.132E-03 0.09 8.0 T 9 -136.9417856 0.159499E-07 0.146E-03 0.09 7.2 T 10 -136.9417856 -0.526225E-07 0.845E-04 0.09 12.5 T 11 -136.9417857 -0.380074E-07 0.207E-04 0.09 51.3 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.037 sec * total energy : -134.8717131 Eh change -0.9718574E-04 Eh gradient norm : 0.0020311 Eh/α predicted -0.6745491E-04 ( -30.59%) displ. norm : 0.3603996 α lambda -0.1035090E-03 maximum displ.: 0.2205486 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -136.9414927 -0.136941E+03 0.581E-02 0.09 0.0 T 2 -136.9406625 0.830146E-03 0.149E-01 0.11 1.0 T 3 -136.9415173 -0.854801E-03 0.405E-02 0.09 1.0 T 4 -136.9407913 0.725981E-03 0.101E-01 0.07 1.0 T 5 -136.9414159 -0.624590E-03 0.276E-02 0.10 1.0 T 6 -136.9415223 -0.106335E-03 0.981E-03 0.09 1.1 T 7 -136.9415284 -0.615891E-05 0.275E-03 0.09 3.9 T 8 -136.9415290 -0.603510E-06 0.132E-03 0.09 8.0 T 9 -136.9415290 0.294438E-08 0.129E-03 0.09 8.2 T 10 -136.9415291 -0.270993E-07 0.828E-04 0.09 12.8 T 11 -136.9415291 -0.410471E-07 0.190E-04 0.09 55.7 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.037 sec * total energy : -134.8717945 Eh change -0.8139418E-04 Eh gradient norm : 0.0017296 Eh/α predicted -0.5847920E-04 ( -28.15%) displ. norm : 0.4302712 α lambda -0.7468835E-04 maximum displ.: 0.2706451 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -136.9413030 -0.136941E+03 0.705E-02 0.08 0.0 T 2 -136.9400854 0.121763E-02 0.180E-01 0.12 1.0 T 3 -136.9413403 -0.125497E-02 0.496E-02 0.09 1.0 T 4 -136.9404219 0.918437E-03 0.116E-01 0.07 1.0 T 5 -136.9411468 -0.724892E-03 0.383E-02 0.10 1.0 T 6 -136.9413469 -0.200110E-03 0.117E-02 0.09 1.0 T 7 -136.9413546 -0.772307E-05 0.334E-03 0.09 3.2 T 8 -136.9413554 -0.804542E-06 0.156E-03 0.09 6.8 T 9 -136.9413555 -0.913537E-07 0.133E-03 0.09 8.0 T 10 -136.9413555 0.687436E-09 0.107E-03 0.09 9.9 T 11 -136.9413556 -0.659452E-07 0.324E-04 0.09 32.7 T 12 -136.9413556 -0.306531E-08 0.167E-04 0.09 63.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.037 sec * total energy : -134.8718764 Eh change -0.8188654E-04 Eh gradient norm : 0.0018677 Eh/α predicted -0.4041954E-04 ( -50.64%) displ. norm : 0.2908230 α lambda -0.5165319E-04 maximum displ.: 0.1903344 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -136.9425032 -0.136943E+03 0.485E-02 0.08 0.0 T 2 -136.9418147 0.688560E-03 0.139E-01 0.11 1.0 T 3 -136.9425239 -0.709205E-03 0.313E-02 0.09 1.0 T 4 -136.9423638 0.160093E-03 0.585E-02 0.08 1.0 T 5 -136.9425147 -0.150929E-03 0.135E-02 0.08 1.0 T 6 -136.9425237 -0.895219E-05 0.658E-03 0.09 1.6 T 7 -136.9425289 -0.523210E-05 0.203E-03 0.09 5.2 T 8 -136.9425292 -0.303689E-06 0.898E-04 0.09 11.8 T 9 -136.9425292 -0.273499E-07 0.774E-04 0.09 13.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8719395 Eh change -0.6310921E-04 Eh gradient norm : 0.0018450 Eh/α predicted -0.2680077E-04 ( -57.53%) displ. norm : 0.3203138 α lambda -0.6628653E-04 maximum displ.: 0.2130748 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -136.9423985 -0.136942E+03 0.595E-02 0.08 0.0 T 2 -136.9402426 0.215590E-02 0.246E-01 0.13 1.0 T 3 -136.9424306 -0.218801E-02 0.362E-02 0.09 1.0 T 4 -136.9419898 0.440776E-03 0.827E-02 0.07 1.0 T 5 -136.9421990 -0.209179E-03 0.437E-02 0.10 1.0 T 6 -136.9424771 -0.278139E-03 0.621E-03 0.09 1.7 T 7 -136.9424743 0.285647E-05 0.782E-03 0.09 1.4 T 8 -136.9424776 -0.337785E-05 0.139E-03 0.09 7.6 T 9 -136.9424777 -0.961014E-07 0.560E-04 0.08 18.9 T 10 -136.9424777 -0.881312E-08 0.284E-04 0.08 37.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.037 sec * total energy : -134.8720097 Eh change -0.7019935E-04 Eh gradient norm : 0.0022173 Eh/α predicted -0.3465555E-04 ( -50.63%) displ. norm : 0.1981005 α lambda -0.5584245E-04 maximum displ.: 0.1329029 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -136.9431850 -0.136943E+03 0.329E-02 0.08 0.0 T 2 -136.9428385 0.346530E-03 0.104E-01 0.09 1.0 T 3 -136.9431917 -0.353174E-03 0.196E-02 0.08 1.0 T 4 -136.9430826 0.109089E-03 0.336E-02 0.09 1.0 T 5 -136.9430751 0.745843E-05 0.387E-02 0.07 1.0 T 6 -136.9431982 -0.123052E-03 0.380E-03 0.08 2.8 T 7 -136.9431981 0.100562E-06 0.258E-03 0.08 4.1 T 8 -136.9431983 -0.280844E-06 0.755E-04 0.08 14.0 T 9 -136.9431984 -0.297932E-07 0.209E-04 0.08 50.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.039 sec * total energy : -134.8720549 Eh change -0.4521217E-04 Eh gradient norm : 0.0013372 Eh/α predicted -0.2902180E-04 ( -35.81%) displ. norm : 0.3028877 α lambda -0.5055196E-04 maximum displ.: 0.2051609 α in ANC's #1, #2, #6, ... * RMSD in coord.: 0.6811619 α energy gain -0.1982758E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0114278207890966E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010272 0.010582 0.010690 0.010910 0.011163 0.011372 0.011585 0.011836 0.012358 0.012467 0.012914 Highest eigenvalues 2.117200 2.150855 2.157906 2.260279 2.261848 2.263714 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -136.9436350 -0.136944E+03 0.504E-02 0.08 0.0 T 2 -136.9423497 0.128527E-02 0.195E-01 0.11 1.0 T 3 -136.9436681 -0.131837E-02 0.263E-02 0.09 1.0 T 4 -136.9434419 0.226186E-03 0.706E-02 0.07 1.0 T 5 -136.9436729 -0.231017E-03 0.151E-02 0.08 1.0 T 6 -136.9436766 -0.371748E-05 0.407E-03 0.08 2.6 T 7 -136.9436767 -0.105517E-06 0.467E-03 0.08 2.3 T 8 -136.9436784 -0.165351E-05 0.750E-04 0.08 14.1 T 9 -136.9436784 -0.409927E-07 0.294E-04 0.08 36.0 T 10 -136.9436784 0.247579E-08 0.281E-04 0.08 37.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.037 sec * total energy : -134.8721125 Eh change -0.5762311E-04 Eh gradient norm : 0.0019203 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0541975 α lambda -0.2404867E-04 maximum displ.: 0.0260382 α in ANC's #1, #2, #15, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -136.9431325 -0.136943E+03 0.142E-02 0.08 0.0 T 2 -136.9431173 0.152163E-04 0.278E-02 0.08 1.0 T 3 -136.9431230 -0.577331E-05 0.190E-02 0.09 1.0 T 4 -136.9431284 -0.531502E-05 0.119E-02 0.08 1.0 T 5 -136.9431216 0.675738E-05 0.969E-03 0.09 1.1 T 6 -136.9431334 -0.118302E-04 0.134E-03 0.08 7.9 T 7 -136.9431335 -0.378421E-07 0.805E-04 0.08 13.2 T 8 -136.9431335 -0.206399E-07 0.434E-04 0.08 24.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.037 sec * total energy : -134.8721398 Eh change -0.2729904E-04 Eh gradient norm : 0.0008532 Eh/α predicted -0.1204762E-04 ( -55.87%) displ. norm : 0.1394600 α lambda -0.3821780E-04 maximum displ.: 0.0703932 α in ANC's #1, #2, #15, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -136.9424234 -0.136942E+03 0.287E-02 0.09 0.0 T 2 -136.9423417 0.816808E-04 0.615E-02 0.08 1.0 T 3 -136.9423893 -0.475866E-04 0.373E-02 0.09 1.0 T 4 -136.9424104 -0.211327E-04 0.222E-02 0.08 1.0 T 5 -136.9423664 0.440806E-04 0.216E-02 0.09 1.0 T 6 -136.9424283 -0.619650E-04 0.307E-03 0.08 3.5 T 7 -136.9424284 -0.370522E-07 0.178E-03 0.09 5.9 T 8 -136.9424286 -0.191031E-06 0.715E-04 0.08 14.8 T 9 -136.9424286 -0.198257E-07 0.191E-04 0.08 55.5 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.037 sec * total energy : -134.8721779 Eh change -0.3807156E-04 Eh gradient norm : 0.0017434 Eh/α predicted -0.1927603E-04 ( -49.37%) displ. norm : 0.1284729 α lambda -0.2259989E-04 maximum displ.: 0.0728175 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -136.9425204 -0.136943E+03 0.226E-02 0.09 0.0 T 2 -136.9424256 0.947712E-04 0.588E-02 0.08 1.0 T 3 -136.9425015 -0.758634E-04 0.280E-02 0.09 1.0 T 4 -136.9425177 -0.161785E-04 0.144E-02 0.08 1.0 T 5 -136.9424981 0.195644E-04 0.135E-02 0.09 1.0 T 6 -136.9425239 -0.257817E-04 0.301E-03 0.09 3.5 T 7 -136.9425242 -0.308522E-06 0.130E-03 0.09 8.2 T 8 -136.9425243 -0.152237E-06 0.305E-04 0.09 34.8 T 9 -136.9425243 -0.139917E-08 0.351E-04 0.09 30.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8722034 Eh change -0.2554278E-04 Eh gradient norm : 0.0014421 Eh/α predicted -0.1138432E-04 ( -55.43%) displ. norm : 0.1375732 α lambda -0.2228023E-04 maximum displ.: 0.0830056 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -136.9427893 -0.136943E+03 0.189E-02 0.09 0.0 T 2 -136.9427575 0.318893E-04 0.348E-02 0.08 1.0 T 3 -136.9427654 -0.793049E-05 0.293E-02 0.09 1.0 T 4 -136.9427885 -0.231348E-04 0.120E-02 0.08 1.0 T 5 -136.9427813 0.721083E-05 0.891E-03 0.09 1.2 T 6 -136.9427901 -0.875748E-05 0.417E-03 0.08 2.5 T 7 -136.9427912 -0.115362E-05 0.108E-03 0.09 9.8 T 8 -136.9427913 -0.990040E-07 0.381E-04 0.09 27.8 T 9 -136.9427913 -0.178906E-08 0.350E-04 0.09 30.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8722324 Eh change -0.2893341E-04 Eh gradient norm : 0.0009852 Eh/α predicted -0.1123545E-04 ( -61.17%) displ. norm : 0.1950442 α lambda -0.3220962E-04 maximum displ.: 0.1206947 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -136.9431373 -0.136943E+03 0.235E-02 0.09 0.0 T 2 -136.9430950 0.422428E-04 0.369E-02 0.08 1.0 T 3 -136.9430881 0.695950E-05 0.407E-02 0.09 1.0 T 4 -136.9431385 -0.504292E-04 0.141E-02 0.09 1.0 T 5 -136.9431355 0.304118E-05 0.904E-03 0.09 1.2 T 6 -136.9431369 -0.145213E-05 0.526E-03 0.08 2.0 T 7 -136.9431398 -0.290351E-05 0.175E-03 0.09 6.1 T 8 -136.9431400 -0.228199E-06 0.527E-04 0.09 20.1 T 9 -136.9431400 -0.224830E-08 0.545E-04 0.09 19.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8722740 Eh change -0.4165096E-04 Eh gradient norm : 0.0009517 Eh/α predicted -0.1637795E-04 ( -60.68%) displ. norm : 0.2674169 α lambda -0.3916037E-04 maximum displ.: 0.1680870 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -136.9432926 -0.136943E+03 0.297E-02 0.09 0.0 T 2 -136.9432432 0.493466E-04 0.442E-02 0.08 1.0 T 3 -136.9432160 0.272213E-04 0.499E-02 0.09 1.0 T 4 -136.9432917 -0.757013E-04 0.210E-02 0.08 1.0 T 5 -136.9432949 -0.319305E-05 0.678E-03 0.09 1.6 T 6 -136.9432958 -0.911539E-06 0.207E-03 0.09 5.1 T 7 -136.9432957 0.100190E-06 0.191E-03 0.09 5.6 T 8 -136.9432960 -0.338091E-06 0.601E-04 0.09 17.6 T 9 -136.9432961 -0.221243E-07 0.663E-04 0.09 16.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8723238 Eh change -0.4976107E-04 Eh gradient norm : 0.0013350 Eh/α predicted -0.2020339E-04 ( -59.40%) displ. norm : 0.2935031 α lambda -0.3783368E-04 maximum displ.: 0.1883344 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -136.9433552 -0.136943E+03 0.295E-02 0.09 0.0 T 2 -136.9431898 0.165384E-03 0.700E-02 0.08 1.0 T 3 -136.9433372 -0.147363E-03 0.308E-02 0.09 1.0 T 4 -136.9433576 -0.204351E-04 0.191E-02 0.09 1.0 T 5 -136.9433553 0.227761E-05 0.729E-03 0.09 1.5 T 6 -136.9433598 -0.451948E-05 0.308E-03 0.09 3.4 T 7 -136.9433607 -0.909775E-06 0.202E-03 0.09 5.2 T 8 -136.9433610 -0.254989E-06 0.486E-04 0.09 21.8 T 9 -136.9433610 0.561735E-08 0.694E-04 0.09 15.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8723731 Eh change -0.4929254E-04 Eh gradient norm : 0.0013306 Eh/α predicted -0.1970287E-04 ( -60.03%) displ. norm : 0.2991177 α lambda -0.3749114E-04 maximum displ.: 0.1951517 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -136.9434659 -0.136943E+03 0.300E-02 0.09 0.0 T 2 -136.9431665 0.299452E-03 0.977E-02 0.07 1.0 T 3 -136.9434582 -0.291740E-03 0.246E-02 0.09 1.0 T 4 -136.9434595 -0.132298E-05 0.223E-02 0.08 1.0 T 5 -136.9434605 -0.101072E-05 0.119E-02 0.09 1.0 T 6 -136.9434736 -0.130648E-04 0.383E-03 0.09 2.8 T 7 -136.9434744 -0.791962E-06 0.187E-03 0.09 5.7 T 8 -136.9434746 -0.216971E-06 0.483E-04 0.09 21.9 T 9 -136.9434746 -0.566411E-08 0.369E-04 0.09 28.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.037 sec * total energy : -134.8724232 Eh change -0.5015391E-04 Eh gradient norm : 0.0010636 Eh/α predicted -0.1949579E-04 ( -61.13%) displ. norm : 0.3328841 α lambda -0.4276637E-04 maximum displ.: 0.2199341 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -136.9434698 -0.136943E+03 0.317E-02 0.09 0.0 T 2 -136.9430588 0.410987E-03 0.114E-01 0.07 1.0 T 3 -136.9434695 -0.410724E-03 0.214E-02 0.09 1.0 T 4 -136.9434495 0.199827E-04 0.263E-02 0.08 1.0 T 5 -136.9434644 -0.148878E-04 0.133E-02 0.09 1.0 T 6 -136.9434798 -0.153681E-04 0.487E-03 0.09 2.2 T 7 -136.9434810 -0.115328E-05 0.198E-03 0.09 5.3 T 8 -136.9434812 -0.230070E-06 0.593E-04 0.09 17.9 T 9 -136.9434812 -0.155209E-07 0.163E-04 0.09 64.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8724808 Eh change -0.5758061E-04 Eh gradient norm : 0.0007683 Eh/α predicted -0.2244003E-04 ( -61.03%) displ. norm : 0.4150017 α lambda -0.5395863E-04 maximum displ.: 0.2750842 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -136.9432933 -0.136943E+03 0.392E-02 0.09 0.0 T 2 -136.9426082 0.685058E-03 0.145E-01 0.07 1.0 T 3 -136.9432922 -0.683954E-03 0.269E-02 0.09 1.0 T 4 -136.9432647 0.274583E-04 0.308E-02 0.08 1.0 T 5 -136.9432907 -0.260283E-04 0.134E-02 0.09 1.0 T 6 -136.9433101 -0.193362E-04 0.452E-03 0.09 2.3 T 7 -136.9433114 -0.131554E-05 0.211E-03 0.09 5.0 T 8 -136.9433116 -0.253155E-06 0.498E-04 0.09 21.3 T 9 -136.9433116 -0.528158E-08 0.257E-04 0.09 41.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.037 sec * total energy : -134.8725535 Eh change -0.7268569E-04 Eh gradient norm : 0.0009218 Eh/α predicted -0.2904516E-04 ( -60.04%) displ. norm : 0.5440757 α lambda -0.6921354E-04 maximum displ.: 0.3601251 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -136.9427795 -0.136943E+03 0.476E-02 0.09 0.0 T 2 -136.9423841 0.395405E-03 0.122E-01 0.07 1.0 T 3 -136.9427110 -0.326856E-03 0.491E-02 0.10 1.0 T 4 -136.9426859 0.251331E-04 0.530E-02 0.08 1.0 T 5 -136.9427908 -0.104948E-03 0.751E-03 0.09 1.4 T 6 -136.9427896 0.119397E-05 0.658E-03 0.09 1.6 T 7 -136.9427921 -0.253476E-05 0.161E-03 0.09 6.6 T 8 -136.9427924 -0.258126E-06 0.994E-04 0.09 10.7 T 9 -136.9427925 -0.112868E-06 0.326E-04 0.09 32.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8726427 Eh change -0.8925824E-04 Eh gradient norm : 0.0013387 Eh/α predicted -0.3916208E-04 ( -56.12%) displ. norm : 0.6182880 α lambda -0.7130919E-04 maximum displ.: 0.4079463 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -136.9423341 -0.136942E+03 0.520E-02 0.09 0.0 T 2 -136.9419452 0.388925E-03 0.115E-01 0.08 1.0 T 3 -136.9422421 -0.296929E-03 0.595E-02 0.10 1.0 T 4 -136.9423226 -0.804757E-04 0.423E-02 0.09 1.0 T 5 -136.9423418 -0.192315E-04 0.118E-02 0.09 1.0 T 6 -136.9423466 -0.481405E-05 0.455E-03 0.09 2.3 T 7 -136.9423479 -0.122437E-05 0.174E-03 0.09 6.1 T 8 -136.9423481 -0.226083E-06 0.129E-03 0.09 8.2 T 9 -136.9423483 -0.160692E-06 0.488E-04 0.09 21.7 T 10 -136.9423483 -0.783209E-08 0.217E-04 0.09 48.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.037 sec * total energy : -134.8727325 Eh change -0.8973745E-04 Eh gradient norm : 0.0015969 Eh/α predicted -0.4171669E-04 ( -53.51%) displ. norm : 0.7100989 α lambda -0.7415355E-04 maximum displ.: 0.4664638 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -136.9420036 -0.136942E+03 0.591E-02 0.09 0.0 T 2 -136.9419728 0.307849E-04 0.622E-02 0.09 1.0 T 3 -136.9418751 0.976687E-04 0.702E-02 0.10 1.0 T 4 -136.9415727 0.302415E-03 0.108E-01 0.08 1.0 T 5 -136.9419966 -0.423837E-03 0.169E-02 0.09 1.0 T 6 -136.9420079 -0.113575E-04 0.576E-03 0.09 1.8 T 7 -136.9420101 -0.221727E-05 0.198E-03 0.09 5.4 T 8 -136.9420104 -0.279045E-06 0.139E-03 0.09 7.6 T 9 -136.9420106 -0.226378E-06 0.455E-04 0.09 23.3 T 10 -136.9420107 -0.809743E-08 0.343E-04 0.09 30.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.037 sec * total energy : -134.8728210 Eh change -0.8846560E-04 Eh gradient norm : 0.0016051 Eh/α predicted -0.4539088E-04 ( -48.69%) displ. norm : 0.7501552 α lambda -0.7094638E-04 maximum displ.: 0.4898494 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -136.9420637 -0.136942E+03 0.626E-02 0.09 0.0 T 2 -136.9420590 0.471433E-05 0.516E-02 0.09 1.0 T 3 -136.9420074 0.516090E-04 0.593E-02 0.10 1.0 T 4 -136.9415074 0.499934E-03 0.123E-01 0.08 1.0 T 5 -136.9420626 -0.555153E-03 0.180E-02 0.09 1.0 T 6 -136.9420705 -0.793660E-05 0.473E-03 0.09 2.2 T 7 -136.9420711 -0.548138E-06 0.269E-03 0.09 3.9 T 8 -136.9420719 -0.833678E-06 0.132E-03 0.09 8.0 T 9 -136.9420721 -0.183849E-06 0.485E-04 0.09 21.9 T 10 -136.9420721 -0.217253E-08 0.357E-04 0.09 29.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.037 sec * total energy : -134.8729038 Eh change -0.8283686E-04 Eh gradient norm : 0.0014273 Eh/α predicted -0.4434620E-04 ( -46.47%) displ. norm : 0.7976384 α lambda -0.7393997E-04 maximum displ.: 0.5152240 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -136.9427858 -0.136943E+03 0.712E-02 0.09 0.0 T 2 -136.9427011 0.847917E-04 0.703E-02 0.10 1.0 T 3 -136.9422099 0.491166E-03 0.133E-01 0.08 1.0 T 4 -136.9427598 -0.549881E-03 0.589E-02 0.10 1.0 T 5 -136.9427617 -0.192174E-05 0.281E-02 0.09 1.0 T 6 -136.9427973 -0.355708E-04 0.468E-03 0.10 2.3 T 7 -136.9427981 -0.848305E-06 0.234E-03 0.09 4.5 T 8 -136.9427984 -0.316312E-06 0.177E-03 0.09 6.0 T 9 -136.9427988 -0.383604E-06 0.701E-04 0.09 15.1 T 10 -136.9427988 -0.181320E-07 0.390E-04 0.09 27.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.037 sec * total energy : -134.8729853 Eh change -0.8151774E-04 Eh gradient norm : 0.0012998 Eh/α predicted -0.4742677E-04 ( -41.82%) displ. norm : 0.5645729 α lambda -0.4779910E-04 maximum displ.: 0.3585478 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -136.9441071 -0.136944E+03 0.541E-02 0.09 0.0 T 2 -136.9440297 0.774078E-04 0.576E-02 0.10 1.0 T 3 -136.9437310 0.298670E-03 0.106E-01 0.08 1.0 T 4 -136.9441072 -0.376235E-03 0.408E-02 0.10 1.0 T 5 -136.9441022 0.503728E-05 0.181E-02 0.09 1.0 T 6 -136.9441151 -0.129030E-04 0.303E-03 0.10 3.5 T 7 -136.9441153 -0.180153E-06 0.160E-03 0.09 6.6 T 8 -136.9441152 0.809509E-07 0.147E-03 0.10 7.2 T 9 -136.9441155 -0.267283E-06 0.648E-04 0.09 16.4 T 10 -136.9441155 -0.333861E-07 0.325E-04 0.09 32.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.037 sec * total energy : -134.8730329 Eh change -0.4760730E-04 Eh gradient norm : 0.0010884 Eh/α predicted -0.2728672E-04 ( -42.68%) displ. norm : 0.3610037 α lambda -0.2537870E-04 maximum displ.: 0.2257019 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -136.9440940 -0.136944E+03 0.357E-02 0.09 0.0 T 2 -136.9440622 0.317841E-04 0.304E-02 0.10 1.0 T 3 -136.9439658 0.963749E-04 0.361E-02 0.09 1.0 T 4 -136.9438861 0.796968E-04 0.554E-02 0.11 1.0 T 5 -136.9440676 -0.181449E-03 0.213E-02 0.10 1.0 T 6 -136.9440983 -0.306660E-04 0.252E-03 0.09 4.2 T 7 -136.9440983 -0.948392E-07 0.139E-03 0.10 7.6 T 8 -136.9440985 -0.115994E-06 0.460E-04 0.10 23.0 T 9 -136.9440985 -0.144092E-08 0.288E-04 0.10 36.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8730584 Eh change -0.2547953E-04 Eh gradient norm : 0.0010207 Eh/α predicted -0.1342656E-04 ( -47.30%) displ. norm : 0.1663069 α lambda -0.1880141E-04 maximum displ.: 0.0811795 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -136.9458703 -0.136946E+03 0.231E-02 0.10 0.0 T 2 -136.9458386 0.317041E-04 0.363E-02 0.09 1.0 T 3 -136.9458554 -0.167838E-04 0.265E-02 0.10 1.0 T 4 -136.9458424 0.130229E-04 0.227E-02 0.09 1.0 T 5 -136.9458540 -0.116470E-04 0.151E-02 0.10 1.0 T 6 -136.9458713 -0.172702E-04 0.412E-03 0.09 2.6 T 7 -136.9458726 -0.135170E-05 0.813E-04 0.10 13.0 T 8 -136.9458726 0.478880E-08 0.818E-04 0.10 13.0 T 9 -136.9458727 -0.238192E-07 0.312E-04 0.10 34.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8730758 Eh change -0.1745631E-04 Eh gradient norm : 0.0010424 Eh/α predicted -0.9517569E-05 ( -45.48%) displ. norm : 0.3232733 α lambda -0.1849088E-04 maximum displ.: 0.2000631 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -136.9419707 -0.136942E+03 0.326E-02 0.10 0.0 T 2 -136.9417979 0.172780E-03 0.743E-02 0.09 1.0 T 3 -136.9419683 -0.170439E-03 0.272E-02 0.10 1.0 T 4 -136.9418522 0.116171E-03 0.367E-02 0.09 1.0 T 5 -136.9419080 -0.558551E-04 0.294E-02 0.10 1.0 T 6 -136.9419813 -0.733167E-04 0.742E-03 0.10 1.4 T 7 -136.9419833 -0.193278E-05 0.163E-03 0.10 6.5 T 8 -136.9419834 -0.918174E-07 0.714E-04 0.10 14.8 T 9 -136.9419834 -0.317257E-08 0.440E-04 0.10 24.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8730876 Eh change -0.1173621E-04 Eh gradient norm : 0.0015577 Eh/α predicted -0.9675855E-05 ( -17.56%) displ. norm : 0.0835265 α lambda -0.1339916E-04 maximum displ.: 0.0369666 α in ANC's #12, #4, #2, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -136.9443177 -0.136944E+03 0.196E-02 0.10 0.0 T 2 -136.9439175 0.400264E-03 0.105E-01 0.08 1.0 T 3 -136.9443227 -0.405213E-03 0.130E-02 0.10 1.0 T 4 -136.9442973 0.253935E-04 0.224E-02 0.10 1.0 T 5 -136.9442961 0.116897E-05 0.207E-02 0.10 1.0 T 6 -136.9443300 -0.338621E-04 0.290E-03 0.10 3.6 T 7 -136.9443302 -0.243984E-06 0.669E-04 0.10 15.8 T 8 -136.9443302 -0.902133E-08 0.436E-04 0.10 24.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.037 sec * total energy : -134.8730993 Eh change -0.1176058E-04 Eh gradient norm : 0.0007842 Eh/α predicted -0.6724185E-05 ( -42.82%) displ. norm : 0.0748695 α lambda -0.7750806E-05 maximum displ.: 0.0336230 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -136.9449520 -0.136945E+03 0.122E-02 0.10 0.0 T 2 -136.9449280 0.240700E-04 0.279E-02 0.09 1.0 T 3 -136.9449497 -0.217333E-04 0.125E-02 0.10 1.0 T 4 -136.9449525 -0.280230E-05 0.857E-03 0.10 1.2 T 5 -136.9449515 0.974015E-06 0.388E-03 0.10 2.7 T 6 -136.9449528 -0.130698E-05 0.133E-03 0.10 8.0 T 7 -136.9449530 -0.213985E-06 0.657E-04 0.10 16.1 T 8 -136.9449531 -0.245196E-07 0.221E-04 0.10 48.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.037 sec * total energy : -134.8731084 Eh change -0.9052098E-05 Eh gradient norm : 0.0005961 Eh/α predicted -0.3892911E-05 ( -56.99%) displ. norm : 0.2276184 α lambda -0.1194125E-04 maximum displ.: 0.1301605 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -136.9448513 -0.136945E+03 0.277E-02 0.10 0.0 T 2 -136.9448411 0.102770E-04 0.290E-02 0.10 1.0 T 3 -136.9448316 0.942129E-05 0.289E-02 0.10 1.0 T 4 -136.9448121 0.195027E-04 0.393E-02 0.10 1.0 T 5 -136.9448308 -0.186622E-04 0.125E-02 0.10 1.0 T 6 -136.9448522 -0.214192E-04 0.415E-03 0.10 2.6 T 7 -136.9448534 -0.120076E-05 0.122E-03 0.10 8.7 T 8 -136.9448535 -0.426264E-07 0.533E-04 0.10 19.9 T 9 -136.9448535 -0.199697E-08 0.421E-04 0.10 25.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.037 sec * total energy : -134.8731199 Eh change -0.1153085E-04 Eh gradient norm : 0.0006143 Eh/α predicted -0.6110873E-05 ( -47.00%) displ. norm : 0.1518270 α lambda -0.5059259E-05 maximum displ.: 0.0885916 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -136.9447425 -0.136945E+03 0.173E-02 0.10 0.0 T 2 -136.9446597 0.827543E-04 0.472E-02 0.11 1.0 T 3 -136.9447447 -0.849495E-04 0.126E-02 0.10 1.0 T 4 -136.9447396 0.506980E-05 0.124E-02 0.10 1.0 T 5 -136.9447376 0.198571E-05 0.919E-03 0.10 1.2 T 6 -136.9447449 -0.727906E-05 0.440E-03 0.10 2.4 T 7 -136.9447459 -0.970625E-06 0.678E-04 0.10 15.6 T 8 -136.9447459 -0.139534E-07 0.323E-04 0.10 32.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.037 sec * total energy : -134.8731254 Eh change -0.5518887E-05 Eh gradient norm : 0.0005593 Eh/α predicted -0.2557535E-05 ( -53.66%) displ. norm : 0.1436257 α lambda -0.4838620E-05 maximum displ.: 0.0802534 α in ANC's #1, #2, #5, ... * RMSD in coord.: 0.7628463 α energy gain -0.1070552E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0098461679359655E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010249 0.010536 0.010669 0.010866 0.011165 0.011351 0.011551 0.011774 0.012266 0.012520 0.012884 Highest eigenvalues 2.116931 2.151644 2.158217 2.257971 2.258915 2.262866 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -136.9447423 -0.136945E+03 0.172E-02 0.10 0.0 T 2 -136.9446442 0.981205E-04 0.511E-02 0.11 1.0 T 3 -136.9447457 -0.101516E-03 0.100E-02 0.10 1.1 T 4 -136.9447308 0.148684E-04 0.161E-02 0.10 1.0 T 5 -136.9447362 -0.541466E-05 0.106E-02 0.10 1.0 T 6 -136.9447452 -0.897790E-05 0.489E-03 0.10 2.2 T 7 -136.9447463 -0.104199E-05 0.720E-04 0.10 14.7 T 8 -136.9447463 -0.174838E-07 0.350E-04 0.10 30.3 T 9 -136.9447463 -0.387823E-08 0.112E-04 0.10 94.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.037 sec * total energy : -134.8731307 Eh change -0.5205784E-05 Eh gradient norm : 0.0004089 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0145066 α lambda -0.1784320E-06 maximum displ.: 0.0084021 α in ANC's #4, #14, #12, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -136.9447032 -0.136945E+03 0.403E-03 0.10 0.0 T 2 -136.9446983 0.487797E-05 0.107E-02 0.10 1.0 T 3 -136.9447032 -0.495987E-05 0.388E-03 0.10 2.7 T 4 -136.9447031 0.144145E-06 0.292E-03 0.10 3.6 T 5 -136.9447033 -0.224211E-06 0.134E-03 0.10 7.9 T 6 -136.9447034 -0.358361E-07 0.491E-04 0.10 21.6 T 7 -136.9447034 -0.124015E-07 0.206E-04 0.10 51.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.037 sec * total energy : -134.8731325 Eh change -0.1858586E-05 Eh gradient norm : 0.0001939 Eh/α predicted -0.7986251E-06 ( -57.03%) displ. norm : 0.0403176 α lambda -0.2900714E-05 maximum displ.: 0.0235875 α in ANC's #4, #14, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0289376 Eh -18.1586 kcal/mol total RMSD : 1.5849446 a0 0.8387 Å total power (kW/mol): -1.1172910 (step) -6.5886 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.531 sec optimizer setup ... 0 min, 0.001 sec ( 0.012%) model hessian ... 0 min, 0.695 sec ( 6.029%) ANC generation ... 0 min, 0.031 sec ( 0.273%) coordinate transformation ... 0 min, 0.004 sec ( 0.035%) single point calculation ... 0 min, 10.638 sec ( 92.248%) optimization log ... 0 min, 0.031 sec ( 0.270%) hessian update ... 0 min, 0.006 sec ( 0.048%) rational function ... 0 min, 0.025 sec ( 0.213%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -2.60188769784044 4.39316614266556 6.70505470879457 Mo -2.75542382896601 2.47705819421268 6.91338007032141 N -2.85860823853392 1.63863374509480 8.62509891277995 C -1.91561474549767 1.89482896716391 9.70031850236428 C -1.02851535294554 3.07609920565914 9.30153246205556 N -0.81744553284187 3.05557088766531 7.85167092750240 C -0.32880071662218 4.36434269551108 7.37969655807895 C -1.53703256729735 5.26569991954626 7.12280205039032 C 0.09929628285686 1.98304056209242 7.44635346606764 C -0.06100839669121 1.74110831440130 5.94052161800101 N -1.44877294971195 1.92055612520849 5.61121825649532 H -1.30414721841625 6.01368209792772 6.35163890920079 H -1.83202226436418 5.81450166749250 8.03494550514283 H 0.19994227931843 4.21670584901998 6.43779902122095 H 0.36313859045125 4.80484333424699 8.10596836939845 H 0.29390955661973 0.72766829492636 5.69811506297554 H 0.56023892821317 2.44036544747250 5.35416694978975 H -0.18046286819564 1.06997014611950 7.98154910669806 H 1.13817130649259 2.23615747401453 7.69432320508265 H -2.44298356765091 2.14021331884190 10.63224960745705 H -1.31399384399070 0.99174496342305 9.89824328391305 H -1.55320868729883 4.00682032665362 9.54069545820927 H -0.07394569754819 3.05255598037951 9.84391387551857 C -3.91237933898232 4.91153160954642 6.45310605480119 C -4.61251926896032 3.60352835068401 6.81598115059569 C -5.59432075952811 3.00739476661716 5.88266957912957 C -5.29602154718821 1.75293551602506 5.49185502208073 N -4.07167963819424 1.28108611379113 5.97880772150287 C -3.76098463144106 0.01272472380438 5.70050528234984 N -4.42444644499689 -0.86015423659276 5.00944262272726 C -5.61086614350279 -0.43999905116927 4.45499353050456 C -6.34140015294256 -1.33341101963801 3.66855018587472 C -7.53447258441686 -0.94343317389626 3.10284729804055 C -8.01896568306278 0.34141242757378 3.31183918393666 C -7.30813894404114 1.23350542547157 4.08928948707235 C -6.09938315493735 0.86367104648247 4.66957293910703 C -1.74709087856746 2.05241214952033 4.20944964374828 C -1.82676584522850 0.72679557386676 3.52279599929484 C -2.77220515449596 0.31758471746210 2.65686943260710 C -3.92892062182993 1.04441027436420 2.20730970106537 N -4.10193778887743 2.30279701663129 2.62885343672751 C -5.17350466493083 2.96226984908098 2.21461495522618 N -6.09835772421125 2.55994158360951 1.38718904535280 C -5.97292697314029 1.28922370220662 0.92615854264989 C -6.94482127184832 0.80474303842699 0.03403120638995 C -6.86227813534593 -0.47526946616488 -0.44846628774003 C -5.81025782121501 -1.30648832352823 -0.05384845250311 C -4.84756365546129 -0.85478297317439 0.81424793639204 C -4.89179823310733 0.45446723171787 1.32180906970023 C -3.94038281421303 0.75363375933117 9.04465775931142 C -5.14566922450969 1.54897826292186 9.42517717881237 C -6.38200171828864 1.38956301296978 8.93035925382824 C -6.82324064633081 0.36098547480109 8.01383293999762 N -6.08481993750548 -0.74226669970912 7.89192404409334 C -6.55294698118009 -1.73039000586847 7.13978072968952 N -7.70879609009505 -1.79777184826790 6.53943795594878 C -8.47742261692466 -0.68318054387947 6.59307212862984 C -9.71669089972307 -0.68314798961307 5.92786521373012 C -10.49359103855758 0.44476170695286 5.92254046549177 C -10.05882870560928 1.60609844093321 6.57221059245731 C -8.86487270647428 1.62583657131747 7.24622191550948 C -8.05514698776572 0.47746779204381 7.29769264291233 H -4.05364397253708 5.21608250095301 5.40361641295648 H -4.17702267651505 5.75995946711468 7.10533779962751 H -5.07511984171119 3.72937450814414 7.80877241226347 H -6.50196603984615 3.52071562975838 5.60219757306989 H -2.82247547882728 -0.35198708291052 6.12888368435325 H -5.95058515029159 -2.32911145412085 3.52311621555439 H -8.09551795885888 -1.63701840166407 2.49393051246752 H -8.95309035333057 0.64654104318388 2.86457010451338 H -7.69274932315158 2.23169646373810 4.24024909494559 H -0.98213863598546 2.67827599670652 3.71355305517171 H -2.71880629879871 2.55532393337641 4.10224850665247 H -1.04748239600001 0.02194333963322 3.78787086283694 H -2.68069877139372 -0.68782302078064 2.27313777243418 H -5.27542807165339 3.97197446724161 2.60021909951473 H -7.74835099232893 1.46908599226046 -0.24403825708334 H -7.61161736641457 -0.84845859765524 -1.13104527639167 H -5.75740805271744 -2.31610439495513 -0.43399221182493 H -4.05250385012979 -1.52265397647428 1.10772256370110 H -3.61783883252438 0.14323713300584 9.90031048630499 H -4.21506765463750 0.07161907019960 8.23599329524686 H -4.96449712506996 2.36308470158485 10.11825345886124 H -7.15151339067276 2.08031823650543 9.24574042974602 H -5.90900861166286 -2.59856077461039 7.05540597791015 H -10.01257800280572 -1.58409817535358 5.41388543703710 H -11.44129186643716 0.44765054085315 5.40462920269318 H -10.67286193114366 2.49409025696445 6.53878891171875 H -8.53734269647798 2.53454313093024 7.72740988123567 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9335 N1-C8=1.4387 N1-C24=1.4316 Mo2-N1=1.9335 Mo2-N3=1.9088 Mo2-N6=2.2295 Mo2-N11=1.9268 Mo2-C24=2.7344 Mo2-C25=2.1742 Mo2-N28=2.0091 N3-Mo2=1.9088 N3-C4=1.4529 N3-C50=1.4593 C4-N3=1.4529 C4-C5=1.5302 C4-H20=1.0986 C4-H21=1.1030 C5-C4=1.5302 C5-N6=1.4653 C5-H22=1.0949 C5-H23=1.0982 N6-Mo2=2.2295 N6-C5=1.4653 N6-C7=1.4746 N6-C9=1.4680 C7-N6=1.4746 C7-C8=1.5291 C7-H14=1.0902 C7-H15=1.0956 C8-N1=1.4387 C8-C7=1.5291 C8-H12=1.0993 C8-H13=1.1046 C9-N6=1.4680 C9-C10=1.5335 C9-H18=1.0947 C9-H19=1.0976 C10-C9=1.5335 C10-N11=1.4375 C10-H16=1.1008 C10-H17=1.1040 N11-Mo2=1.9268 N11-C10=1.4375 N11-C37=1.4392 H12-C8=1.0993 H13-C8=1.1046 H14-C7=1.0902 H15-C7=1.0956 H16-C10=1.1008 H17-C10=1.1040 H18-C9=1.0947 H19-C9=1.0976 H20-C4=1.0986 H21-C4=1.1030 H22-C5=1.0949 H23-C5=1.0982 C24-N1=1.4316 C24-Mo2=2.7344 C24-C25=1.5273 C24-H63=1.1019 C24-H64=1.1024 C25-Mo2=2.1742 C25-C24=1.5273 C25-C26=1.4800 C25-H65=1.1025 C26-C25=1.4800 C26-C27=1.3474 C26-H66=1.0798 C27-C26=1.3474 C27-N28=1.3996 C27-C36=1.4534 N28-Mo2=2.0091 N28-C27=1.3996 N28-C29=1.3352 C29-N28=1.3352 C29-N30=1.2960 C29-H67=1.0942 N30-C29=1.2960 N30-C31=1.3753 C31-N30=1.3753 C31-C32=1.3966 C31-C36=1.4086 C32-C31=1.3966 C32-C33=1.3768 C32-H68=1.0795 C33-C32=1.3768 C33-C34=1.3890 C33-H69=1.0801 C34-C33=1.3890 C34-C35=1.3804 C34-H70=1.0797 C35-C34=1.3804 C35-C36=1.3909 C35-H71=1.0803 C36-C27=1.4534 C36-C31=1.4086 C36-C35=1.3909 C37-N11=1.4392 C37-C38=1.4950 C37-H72=1.1058 C37-H73=1.0994 C38-C37=1.4950 C38-C39=1.3458 C38-H74=1.0837 C39-C38=1.3458 C39-C40=1.4382 C39-H75=1.0800 C40-C39=1.4382 C40-N41=1.3383 C40-C49=1.4350 N41-C40=1.3383 N41-C42=1.3247 C42-N41=1.3247 C42-N43=1.3046 C42-H76=1.0856 N43-C42=1.3046 N43-C44=1.3576 C44-N43=1.3576 C44-C45=1.4054 C44-C49=1.4220 C45-C44=1.4054 C45-C46=1.3704 C45-H77=1.0790 C46-C45=1.3704 C46-C47=1.3976 C46-H78=1.0801 C47-C46=1.3976 C47-C48=1.3727 C47-H79=1.0801 C48-C47=1.3727 C48-C49=1.4049 C48-H80=1.0790 C49-C40=1.4350 C49-C44=1.4220 C49-C48=1.4049 C50-N3=1.4593 C50-C51=1.4933 C50-H81=1.0994 C50-H82=1.0929 C51-C50=1.4933 C51-C52=1.3412 C51-H83=1.0844 C52-C51=1.3412 C52-C53=1.4466 C52-H84=1.0811 C53-C52=1.4466 C53-N54=1.3332 C53-C62=1.4297 N54-C53=1.3332 N54-C55=1.3271 C55-N54=1.3271 C55-N56=1.3042 C55-H85=1.0842 N56-C55=1.3042 N56-C57=1.3550 C57-N56=1.3550 C57-C58=1.4065 C57-C62=1.4219 C58-C57=1.4065 C58-C59=1.3696 C58-H86=1.0786 C59-C58=1.3696 C59-C60=1.3999 C59-H87=1.0800 C60-C59=1.3999 C60-C61=1.3712 C60-H88=1.0801 C61-C60=1.3712 C61-C62=1.4061 C61-H89=1.0792 C62-C53=1.4297 C62-C57=1.4219 C62-C61=1.4061 H63-C24=1.1019 H64-C24=1.1024 H65-C25=1.1025 H66-C26=1.0798 H67-C29=1.0942 H68-C32=1.0795 H69-C33=1.0801 H70-C34=1.0797 H71-C35=1.0803 H72-C37=1.1058 H73-C37=1.0994 H74-C38=1.0837 H75-C39=1.0800 H76-C42=1.0856 H77-C45=1.0790 H78-C46=1.0801 H79-C47=1.0801 H80-C48=1.0790 H81-C50=1.0994 H82-C50=1.0929 H83-C51=1.0844 H84-C52=1.0811 H85-C55=1.0842 H86-C58=1.0786 H87-C59=1.0800 H88-C60=1.0801 H89-C61=1.0792 C H Rav=1.0901 sigma=0.0097 Rmin=1.0786 Rmax=1.1058 39 C C Rav=1.4217 sigma=0.0550 Rmin=1.3412 Rmax=1.5335 33 N C Rav=1.3866 sigma=0.0615 Rmin=1.2960 Rmax=1.4746 21 Mo C Rav=2.4543 sigma=0.2801 Rmin=2.1742 Rmax=2.7344 2 Mo N Rav=2.0015 sigma=0.1190 Rmin=1.9088 Rmax=2.2295 5 selected bond angles (degree) -------------------- C8-N1-Mo2=128.94 C24-N1-Mo2=107.76 C24-N1-C8=120.60 N3-Mo2-N1=122.43 N6-Mo2-N1= 73.69 N6-Mo2-N3= 77.50 N11-Mo2-N1= 99.18 N11-Mo2-N3=121.05 N11-Mo2-N6= 76.70 C24-Mo2-N1= 29.91 C24-Mo2-N3=121.27 C24-Mo2-N6=101.98 C24-Mo2-N11=115.49 C25-Mo2-N1= 63.23 C25-Mo2-N3=102.80 C25-Mo2-N6=128.82 C25-Mo2-N11=134.31 C25-Mo2-C24= 33.88 N28-Mo2-N1=126.29 N28-Mo2-N3= 96.91 N28-Mo2-N6=156.89 N28-Mo2-N11= 87.59 N28-Mo2-C24=100.05 N28-Mo2-C25= 74.22 C4-N3-Mo2=123.44 C50-N3-Mo2=124.35 C50-N3-C4=112.04 C5-C4-N3=108.63 H20-C4-N3=110.83 H20-C4-C5=109.08 H21-C4-N3=110.02 H21-C4-C5=111.26 H21-C4-H20=107.01 N6-C5-C4=109.30 H22-C5-C4=108.75 H22-C5-N6=107.28 H23-C5-C4=111.02 H23-C5-N6=111.30 H23-C5-H22=109.08 C5-N6-Mo2=107.15 C7-N6-Mo2=112.56 C7-N6-C5=110.61 C9-N6-Mo2=103.71 C9-N6-C5=111.92 C9-N6-C7=110.68 C8-C7-N6=108.37 H14-C7-N6=108.48 H14-C7-C8=108.54 H15-C7-N6=110.73 H15-C7-C8=111.93 H15-C7-H14=108.72 C7-C8-N1=106.03 H12-C8-N1=111.46 H12-C8-C7=110.58 H13-C8-N1=110.09 H13-C8-C7=111.42 H13-C8-H12=107.33 C10-C9-N6=108.73 H18-C9-N6=108.35 H18-C9-C10=108.77 H19-C9-N6=111.11 H19-C9-C10=110.92 H19-C9-H18=108.89 N11-C10-C9=107.83 H16-C10-C9=109.13 H16-C10-N11=112.07 H17-C10-C9=111.27 H17-C10-N11=110.03 H17-C10-H16=106.54 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 63.69 N3-Mo2-N1-C24=262.58 N6-Mo2-N1-C8= 0.63 N6-Mo2-N1-C24=199.52 N11-Mo2-N1-C8=287.49 N11-Mo2-N1-C24=126.39 C24-Mo2-N1-C8=161.11 C25-Mo2-N1-C8=152.17 C25-Mo2-N1-C24=351.06 N28-Mo2-N1-C8=193.72 N28-Mo2-N1-C24= 32.61 C4-N3-Mo2-N1=308.87 C4-N3-Mo2-N6= 10.08 C4-N3-Mo2-N11= 75.97 C4-N3-Mo2-C24=273.53 C4-N3-Mo2-C25=242.63 C4-N3-Mo2-N28=167.32 C50-N3-Mo2-N1=123.86 C50-N3-Mo2-N6=185.07 C50-N3-Mo2-N11=250.96 C50-N3-Mo2-C24= 88.52 C50-N3-Mo2-C25= 57.62 C50-N3-Mo2-N28=342.30 C5-C4-N3-Mo2= 9.34 C5-C4-N3-C50=193.80 H20-C4-N3-Mo2=129.17 H20-C4-N3-C50=313.63 H21-C4-N3-Mo2=247.32 H21-C4-N3-C50= 71.78 N6-C5-C4-N3=326.63 N6-C5-C4-H20=205.71 N6-C5-C4-H21= 87.89 H22-C5-C4-N3= 83.46 H22-C5-C4-H20=322.54 H22-C5-C4-H21=204.72 H23-C5-C4-N3=203.48 H23-C5-C4-H20= 82.56 H23-C5-C4-H21=324.74 C5-N6-Mo2-N1=101.76 C5-N6-Mo2-N3=332.19 C5-N6-Mo2-N11=205.65 C5-N6-Mo2-C24= 91.96 C5-N6-Mo2-C25= 68.67 C5-N6-Mo2-N28=254.05 C7-N6-Mo2-N1=339.95 C7-N6-Mo2-N3=210.38 C7-N6-Mo2-N11= 83.84 C7-N6-Mo2-C24=330.15 C7-N6-Mo2-C25=306.86 C7-N6-Mo2-N28=132.24 C9-N6-Mo2-N1=220.29 C9-N6-Mo2-N3= 90.71 C9-N6-Mo2-N11=324.17 C9-N6-Mo2-C24=210.48 C9-N6-Mo2-C25=187.19 C9-N6-Mo2-N28= 12.57 Mo2-N6-C5-C4= 39.88 Mo2-N6-C5-H22=282.13 Mo2-N6-C5-H23=162.87 C7-N6-C5-C4=162.91 C7-N6-C5-H22= 45.15 C7-N6-C5-H23=285.89 C9-N6-C5-C4=286.83 C9-N6-C5-H22=169.07 C9-N6-C5-H23= 49.81 C8-C7-N6-Mo2= 34.13 C8-C7-N6-C5=274.31 C8-C7-N6-C9=149.68 H14-C7-N6-Mo2=276.48 H14-C7-N6-C5=156.65 H14-C7-N6-C9= 32.02 H15-C7-N6-Mo2=157.25 H15-C7-N6-C5= 37.43 H15-C7-N6-C9=272.79 C7-C8-N1-Mo2= 17.47 C7-C8-N1-C24=176.48 H12-C8-N1-Mo2=137.87 H12-C8-N1-C24=296.87 H13-C8-N1-Mo2=256.84 H13-C8-N1-C24= 55.85 N1-C8-C7-N6=328.49 N1-C8-C7-H14= 86.11 N1-C8-C7-H15=206.10 H12-C8-C7-N6=207.53 H12-C8-C7-H14=325.15 H12-C8-C7-H15= 85.14 H13-C8-C7-N6= 88.26 H13-C8-C7-H14=205.88 H13-C8-C7-H15=325.86 C10-C9-N6-Mo2= 47.54 C10-C9-N6-C5=162.71 C10-C9-N6-C7=286.59 H18-C9-N6-Mo2=289.48 H18-C9-N6-C5= 44.65 H18-C9-N6-C7=168.53 H19-C9-N6-Mo2=169.89 H19-C9-N6-C5=285.06 H19-C9-N6-C7= 48.95 N11-C10-C9-N6=323.97 N11-C10-C9-H18= 81.77 N11-C10-C9-H19=201.50 H16-C10-C9-N6=202.01 H16-C10-C9-H18=319.81 H16-C10-C9-H19= 79.54 H17-C10-C9-N6= 84.72 H17-C10-C9-H18=202.52 H17-C10-C9-H19=322.25 CMA Distance (Angstroems) --------------------------- R(CMA): 4.6947 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 245 : : # atomic orbitals 244 : : # shells 140 : : # electrons 251 : : 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 -136.9447034 -0.136945E+03 0.112E-04 0.10 0.0 T 2 -136.9447034 0.112657E-07 0.499E-04 0.10 21.2 T 3 -136.9447034 -0.117156E-07 0.706E-05 0.10 150.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7112999 -19.3555 ... ... ... ... 120 2.0000 -0.3722897 -10.1305 121 2.0000 -0.3671338 -9.9902 122 2.0000 -0.3624102 -9.8617 123 2.0000 -0.3594880 -9.7822 124 2.0000 -0.3562661 -9.6945 125 2.0000 -0.3421099 -9.3093 126 0.8788 -0.2987423 -8.1292 (HOMO) 127 0.1211 -0.2949769 -8.0267 (LUMO) 128 0.0001 -0.2884695 -7.8497 129 -0.2471254 -6.7246 130 -0.2453691 -6.6768 131 -0.2422504 -6.5920 ... ... ... 244 1.9186519 52.2092 ------------------------------------------------------------- HL-Gap 0.0037654 Eh 0.1025 eV Fermi-level -0.3086476 Eh -8.3987 eV SCC (total) 0 d, 0 h, 0 min, 0.084 sec SCC setup ... 0 min, 0.002 sec ( 1.852%) Dispersion ... 0 min, 0.002 sec ( 2.427%) classical contributions ... 0 min, 0.000 sec ( 0.203%) integral evaluation ... 0 min, 0.009 sec ( 10.677%) iterations ... 0 min, 0.034 sec ( 39.751%) molecular gradient ... 0 min, 0.037 sec ( 43.587%) printout ... 0 min, 0.001 sec ( 1.440%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -134.873132515571 Eh :: :: total w/o Gsasa/hb -134.837762948575 Eh :: :: gradient norm 0.000194534197 Eh/a0 :: :: HOMO-LUMO gap 0.102460781418 eV :: ::.................................................:: :: SCC energy -136.944703374912 Eh :: :: -> isotropic ES 0.153028514096 Eh :: :: -> anisotropic ES 0.014597650179 Eh :: :: -> anisotropic XC 0.093017756446 Eh :: :: -> dispersion -0.162915552987 Eh :: :: -> Gsolv -0.070744668307 Eh :: :: -> Gelec -0.035375101312 Eh :: :: -> Gsasa -0.039893446867 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.062356226864 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000033 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00019 estimated CPU time 49.90 min estimated wall time 4.16 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -13.32 10.54 15.59 27.29 39.84 42.44 eigval : 51.67 57.25 65.38 69.61 77.19 84.69 eigval : 89.11 91.22 105.43 110.54 121.45 128.63 eigval : 132.20 149.53 152.37 164.07 165.62 170.84 eigval : 183.71 188.77 195.16 198.34 209.77 213.60 eigval : 217.64 225.22 236.81 249.50 266.62 275.01 eigval : 277.27 285.86 303.79 306.64 319.85 358.80 eigval : 366.72 374.02 377.32 383.50 391.89 401.01 eigval : 407.08 415.67 418.55 425.93 432.96 435.24 eigval : 442.13 450.78 461.24 472.85 479.54 494.33 eigval : 495.15 498.33 503.75 509.63 520.64 522.72 eigval : 526.87 529.85 537.32 538.39 545.39 569.14 eigval : 581.27 606.27 612.14 616.46 620.91 624.33 eigval : 628.83 652.86 661.34 686.80 724.46 725.82 eigval : 735.49 756.12 759.60 768.91 771.18 771.85 eigval : 775.15 785.38 790.18 795.05 804.97 805.42 eigval : 812.55 857.44 861.82 862.23 863.90 865.00 eigval : 875.90 878.39 885.72 886.69 889.56 895.81 eigval : 896.38 898.18 900.18 902.55 904.53 905.63 eigval : 917.00 917.29 922.02 924.52 933.57 957.98 eigval : 974.71 985.40 995.73 1013.79 1019.55 1035.11 eigval : 1039.75 1041.91 1047.06 1049.04 1054.68 1059.20 eigval : 1067.03 1071.90 1078.15 1080.08 1084.08 1087.52 eigval : 1097.56 1108.35 1123.73 1126.01 1133.67 1142.38 eigval : 1144.32 1148.04 1148.55 1158.57 1170.98 1176.48 eigval : 1177.33 1179.63 1184.62 1189.33 1197.18 1202.10 eigval : 1206.53 1212.13 1213.08 1216.17 1220.76 1222.56 eigval : 1228.30 1233.24 1235.30 1236.35 1239.86 1242.91 eigval : 1246.38 1265.42 1265.65 1267.61 1271.34 1277.78 eigval : 1280.41 1284.08 1290.56 1291.00 1310.62 1313.58 eigval : 1315.70 1320.55 1325.78 1327.31 1329.75 1331.93 eigval : 1333.84 1342.61 1345.01 1347.67 1351.51 1377.49 eigval : 1379.80 1389.04 1399.73 1421.29 1425.71 1429.50 eigval : 1439.58 1440.47 1441.18 1448.89 1450.22 1451.84 eigval : 1456.19 1462.03 1475.21 1483.54 1490.60 1490.98 eigval : 1513.43 1513.94 1524.09 1534.39 1545.22 1563.08 eigval : 1589.81 1591.95 1594.39 1602.25 1617.98 1619.14 eigval : 2783.69 2801.12 2801.57 2807.50 2821.33 2828.32 eigval : 2842.90 2860.65 2871.64 2873.03 2880.33 2893.40 eigval : 2895.77 2903.24 2909.89 2931.18 2947.82 2949.77 eigval : 2959.25 3001.10 3009.37 3026.82 3028.11 3036.47 eigval : 3061.19 3068.97 3072.52 3074.55 3074.96 3076.42 eigval : 3080.13 3083.25 3085.67 3086.97 3093.00 3093.44 eigval : 3095.25 3100.40 3102.66 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7112999 -19.3555 ... ... ... ... 114 2.0000 -0.3952118 -10.7543 115 2.0000 -0.3932469 -10.7008 116 2.0000 -0.3916122 -10.6563 117 2.0000 -0.3896016 -10.6016 118 2.0000 -0.3875868 -10.5468 119 2.0000 -0.3855881 -10.4924 120 2.0000 -0.3722896 -10.1305 121 2.0000 -0.3671340 -9.9902 122 2.0000 -0.3624100 -9.8617 123 2.0000 -0.3594881 -9.7822 124 2.0000 -0.3562662 -9.6945 125 2.0000 -0.3421099 -9.3093 126 0.8788 -0.2987424 -8.1292 (HOMO) 127 0.1210 -0.2949767 -8.0267 (LUMO) 128 0.0001 -0.2884697 -7.8497 129 -0.2471253 -6.7246 130 -0.2453690 -6.6768 131 -0.2422506 -6.5920 132 -0.2366494 -6.4396 133 -0.2347832 -6.3888 134 -0.2312763 -6.2933 135 -0.2265057 -6.1635 136 -0.2234181 -6.0795 137 -0.1905222 -5.1844 ... ... ... 244 1.9186519 52.2092 ------------------------------------------------------------- HL-Gap 0.0037657 Eh 0.1025 eV Fermi-level -0.3086476 Eh -8.3987 eV # Z covCN q C6AA α(0) 1 7 N 2.789 -0.241 26.274 7.613 2 42 Mo 6.397 0.505 363.712 39.225 3 7 N 2.678 -0.247 26.431 7.636 4 6 C 3.841 0.005 20.462 6.435 5 6 C 3.830 -0.020 20.913 6.507 6 7 N 3.530 -0.099 23.175 7.150 7 6 C 3.796 -0.022 20.979 6.522 8 6 C 3.788 0.008 20.448 6.440 9 6 C 3.870 -0.019 20.877 6.497 10 6 C 3.845 0.013 20.331 6.414 11 7 N 2.680 -0.263 26.821 7.692 12 1 H 0.923 0.062 2.181 2.310 13 1 H 0.923 0.052 2.297 2.370 14 1 H 0.925 0.085 1.929 2.172 15 1 H 0.924 0.081 1.968 2.194 16 1 H 0.923 0.055 2.258 2.350 17 1 H 0.923 0.052 2.300 2.372 18 1 H 0.924 0.084 1.938 2.177 19 1 H 0.924 0.082 1.957 2.188 20 1 H 0.923 0.069 2.094 2.263 21 1 H 0.923 0.055 2.262 2.352 22 1 H 0.924 0.093 1.851 2.128 23 1 H 0.923 0.083 1.953 2.186 24 6 C 4.079 0.019 20.177 6.380 25 6 C 3.907 -0.105 22.448 6.735 26 6 C 2.957 -0.101 30.530 9.063 27 6 C 3.020 0.084 26.102 8.381 28 7 N 2.700 -0.199 25.313 7.472 29 6 C 2.983 0.180 24.132 8.058 30 7 N 1.835 -0.363 30.317 8.159 31 6 C 2.979 0.117 25.413 8.269 32 6 C 2.923 -0.059 29.461 8.901 33 6 C 2.918 -0.039 28.966 8.826 34 6 C 2.918 -0.044 29.098 8.846 35 6 C 2.920 -0.054 29.337 8.882 36 6 C 2.976 -0.006 28.173 8.707 37 6 C 3.878 0.005 20.454 6.430 38 6 C 2.891 -0.039 28.971 8.825 39 6 C 2.898 -0.061 29.506 8.906 40 6 C 2.951 0.114 25.488 8.280 41 7 N 1.838 -0.324 29.262 8.017 42 6 C 2.893 0.167 24.396 8.098 43 7 N 1.837 -0.320 29.148 8.001 44 6 C 2.993 0.106 25.641 8.306 45 6 C 2.921 -0.052 29.286 8.874 46 6 C 2.916 -0.030 28.749 8.792 47 6 C 2.917 -0.035 28.866 8.810 48 6 C 2.916 -0.044 29.085 8.844 49 6 C 2.975 -0.022 28.538 8.763 50 6 C 3.833 -0.007 20.687 6.471 51 6 C 2.892 -0.032 28.805 8.799 52 6 C 2.899 -0.059 29.476 8.902 53 6 C 2.955 0.113 25.514 8.285 54 7 N 1.839 -0.314 28.982 7.978 55 6 C 2.895 0.176 24.216 8.068 56 7 N 1.837 -0.315 29.026 7.984 57 6 C 2.993 0.109 25.587 8.298 58 6 C 2.920 -0.049 29.221 8.865 59 6 C 2.917 -0.028 28.705 8.786 60 6 C 2.917 -0.033 28.825 8.804 61 6 C 2.915 -0.044 29.089 8.844 62 6 C 2.977 -0.022 28.551 8.765 63 1 H 0.923 0.033 2.538 2.491 64 1 H 0.923 0.034 2.531 2.488 65 1 H 0.923 0.048 2.343 2.394 66 1 H 0.926 0.015 2.814 2.623 67 1 H 0.924 0.032 2.553 2.499 68 1 H 0.926 0.030 2.580 2.512 69 1 H 0.926 0.030 2.586 2.515 70 1 H 0.926 0.027 2.627 2.534 71 1 H 0.926 0.013 2.838 2.634 72 1 H 0.922 0.045 2.381 2.413 73 1 H 0.923 0.115 1.652 2.010 74 1 H 0.925 0.043 2.414 2.430 75 1 H 0.926 0.034 2.524 2.484 76 1 H 0.925 0.012 2.863 2.646 77 1 H 0.926 0.045 2.379 2.412 78 1 H 0.926 0.045 2.386 2.415 79 1 H 0.926 0.043 2.414 2.430 80 1 H 0.926 0.032 2.555 2.500 81 1 H 0.923 0.058 2.222 2.331 82 1 H 0.924 0.096 1.824 2.112 83 1 H 0.925 0.060 2.196 2.318 84 1 H 0.926 0.049 2.330 2.387 85 1 H 0.925 0.019 2.748 2.592 86 1 H 0.926 0.046 2.374 2.410 87 1 H 0.926 0.047 2.358 2.401 88 1 H 0.926 0.046 2.368 2.406 89 1 H 0.926 0.040 2.450 2.448 Mol. C6AA /au·bohr⁶ : 108029.867406 Mol. C8AA /au·bohr⁸ : 2957842.172969 Mol. α(0) /au : 525.500995 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 3.354 -- 2 Mo 1.109 24 C 1.005 8 C 0.995 2 42 Mo 6.724 -- 3 N 1.146 1 N 1.109 11 N 1.034 25 C 0.878 28 N 0.777 6 N 0.436 3 7 N 3.367 -- 2 Mo 1.146 4 C 0.996 50 C 0.973 4 6 C 3.980 -- 3 N 0.996 5 C 0.986 20 H 0.956 21 H 0.949 5 6 C 3.964 -- 4 C 0.986 6 N 0.970 23 H 0.961 22 H 0.948 6 7 N 3.492 -- 5 C 0.970 9 C 0.970 7 C 0.963 2 Mo 0.436 7 6 C 3.961 -- 8 C 0.991 15 H 0.964 6 N 0.963 14 H 0.955 8 6 C 3.984 -- 1 N 0.995 7 C 0.991 12 H 0.955 13 H 0.949 9 6 C 3.967 -- 10 C 0.985 6 N 0.970 19 H 0.962 18 H 0.942 10 6 C 3.985 -- 11 N 1.013 9 C 0.985 16 H 0.949 17 H 0.946 11 7 N 3.303 -- 2 Mo 1.034 10 C 1.013 37 C 1.000 12 1 H 0.995 -- 8 C 0.955 13 1 H 0.995 -- 8 C 0.949 14 1 H 0.992 -- 7 C 0.955 15 1 H 0.992 -- 7 C 0.964 16 1 H 0.992 -- 10 C 0.949 17 1 H 0.994 -- 10 C 0.946 18 1 H 0.992 -- 9 C 0.942 19 1 H 0.992 -- 9 C 0.962 20 1 H 0.994 -- 4 C 0.956 21 1 H 0.996 -- 4 C 0.949 22 1 H 0.991 -- 5 C 0.948 23 1 H 0.992 -- 5 C 0.961 24 6 C 3.973 -- 1 N 1.005 25 C 0.959 64 H 0.954 63 H 0.947 25 6 C 3.944 -- 26 C 1.022 24 C 0.959 65 H 0.896 2 Mo 0.878 26 6 C 3.937 -- 27 C 1.639 25 C 1.022 66 H 0.955 27 6 C 3.966 -- 26 C 1.639 36 C 1.090 28 N 1.079 28 7 N 3.489 -- 29 C 1.293 27 C 1.079 2 Mo 0.777 29 6 C 3.946 -- 30 N 1.536 28 N 1.293 67 H 0.903 30 7 N 2.969 -- 29 C 1.536 31 C 1.162 31 6 C 3.975 -- 32 C 1.336 36 C 1.285 30 N 1.162 32 6 C 3.975 -- 33 C 1.476 31 C 1.336 68 H 0.969 33 6 C 3.986 -- 32 C 1.476 34 C 1.398 69 H 0.971 34 6 C 3.976 -- 35 C 1.456 33 C 1.398 70 H 0.971 35 6 C 3.987 -- 34 C 1.456 36 C 1.379 71 H 0.967 36 6 C 3.974 -- 35 C 1.379 31 C 1.285 27 C 1.090 37 6 C 3.979 -- 38 C 1.010 11 N 1.000 72 H 0.932 73 H 0.886 38 6 C 3.902 -- 39 C 1.735 37 C 1.010 74 H 0.961 39 6 C 3.965 -- 38 C 1.735 40 C 1.155 75 H 0.958 40 6 C 3.905 -- 41 N 1.362 49 C 1.199 39 C 1.155 41 7 N 3.026 -- 42 C 1.372 40 C 1.362 42 6 C 3.961 -- 43 N 1.496 41 N 1.372 76 H 0.955 43 7 N 2.973 -- 42 C 1.496 44 C 1.248 44 6 C 3.968 -- 45 C 1.290 49 C 1.249 43 N 1.248 45 6 C 3.963 -- 46 C 1.523 44 C 1.290 77 H 0.968 48 C 0.108 46 6 C 3.970 -- 45 C 1.523 47 C 1.348 78 H 0.970 47 6 C 3.971 -- 48 C 1.517 46 C 1.348 79 H 0.970 48 6 C 3.961 -- 47 C 1.517 49 C 1.308 80 H 0.961 45 C 0.108 49 6 C 3.984 -- 48 C 1.308 44 C 1.249 40 C 1.199 50 6 C 3.969 -- 51 C 1.015 3 N 0.973 81 H 0.943 82 H 0.917 51 6 C 3.918 -- 52 C 1.772 50 C 1.015 83 H 0.956 52 6 C 3.973 -- 51 C 1.772 53 C 1.125 84 H 0.958 53 6 C 3.906 -- 54 N 1.386 62 C 1.211 52 C 1.125 54 7 N 3.026 -- 53 C 1.386 55 C 1.362 55 6 C 3.960 -- 56 N 1.502 54 N 1.362 85 H 0.956 56 7 N 2.995 -- 55 C 1.502 57 C 1.258 57 6 C 3.969 -- 58 C 1.282 56 N 1.258 62 C 1.245 58 6 C 3.966 -- 59 C 1.533 57 C 1.282 86 H 0.968 61 C 0.110 59 6 C 3.972 -- 58 C 1.533 60 C 1.339 87 H 0.969 60 6 C 3.974 -- 61 C 1.529 59 C 1.339 88 H 0.970 61 6 C 3.965 -- 60 C 1.529 62 C 1.299 89 H 0.964 58 C 0.110 62 6 C 3.986 -- 61 C 1.299 57 C 1.245 53 C 1.211 63 1 H 0.997 -- 24 C 0.947 64 1 H 0.995 -- 24 C 0.954 65 1 H 0.989 -- 25 C 0.896 66 1 H 0.998 -- 26 C 0.955 67 1 H 0.997 -- 29 C 0.903 68 1 H 0.999 -- 32 C 0.969 69 1 H 0.998 -- 33 C 0.971 70 1 H 0.999 -- 34 C 0.971 71 1 H 1.000 -- 35 C 0.967 72 1 H 0.988 -- 37 C 0.932 73 1 H 0.986 -- 37 C 0.886 74 1 H 0.996 -- 38 C 0.961 75 1 H 0.997 -- 39 C 0.958 76 1 H 0.999 -- 42 C 0.955 77 1 H 0.997 -- 45 C 0.968 78 1 H 0.997 -- 46 C 0.970 79 1 H 0.998 -- 47 C 0.970 80 1 H 0.999 -- 48 C 0.961 81 1 H 0.991 -- 50 C 0.943 82 1 H 0.990 -- 50 C 0.917 83 1 H 0.995 -- 51 C 0.956 84 1 H 0.996 -- 52 C 0.958 85 1 H 0.999 -- 55 C 0.956 86 1 H 0.997 -- 58 C 0.968 87 1 H 0.997 -- 59 C 0.969 88 1 H 0.997 -- 60 C 0.970 89 1 H 0.998 -- 61 C 0.964 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 5.959 3.314 4.647 full: 5.723 3.375 4.390 20.241 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -127.928 -6.386 -3.328 65.731 99.051 131.256 q+dip: -117.438 -14.317 -0.985 69.582 107.139 118.423 full: -118.995 -10.851 -5.221 62.190 101.361 124.216 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 743.7552100 center of mass at/Å : -4.6317016 1.3693093 5.5256393 moments of inertia/u·Å² : 0.5093510E+04 0.8438783E+04 0.1103219E+05 rotational constants/cm⁻¹ : 0.3309630E-02 0.1997638E-02 0.1528041E-02 * 93 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9335054 2 42 Mo 3 7 N 1.9088176 3 7 N 4 6 C 1.4529178 4 6 C 5 6 C 1.5301554 5 6 C 6 7 N 1.4652886 6 7 N 7 6 C 1.4745907 1 7 N 8 6 C 1.4386608 7 6 C 8 6 C 1.5291384 6 7 N 9 6 C 1.4679985 9 6 C 10 6 C 1.5335445 2 42 Mo 11 7 N 1.9268257 10 6 C 11 7 N 1.4375441 8 6 C 12 1 H 1.0992751 8 6 C 13 1 H 1.1046303 7 6 C 14 1 H 1.0902004 7 6 C 15 1 H 1.0955783 10 6 C 16 1 H 1.1008127 10 6 C 17 1 H 1.1039569 9 6 C 18 1 H 1.0947134 9 6 C 19 1 H 1.0976423 4 6 C 20 1 H 1.0985569 4 6 C 21 1 H 1.1030335 5 6 C 22 1 H 1.0948717 5 6 C 23 1 H 1.0981509 1 7 N 24 6 C 1.4316318 2 42 Mo 25 6 C 2.1742185 (max) 24 6 C 25 6 C 1.5273334 25 6 C 26 6 C 1.4799933 26 6 C 27 6 C 1.3473629 2 42 Mo 28 7 N 2.0090557 27 6 C 28 7 N 1.3995636 28 7 N 29 6 C 1.3351871 29 6 C 30 7 N 1.2960197 30 7 N 31 6 C 1.3753313 31 6 C 32 6 C 1.3965523 32 6 C 33 6 C 1.3767805 33 6 C 34 6 C 1.3889708 34 6 C 35 6 C 1.3804108 31 6 C 36 6 C 1.4086338 35 6 C 36 6 C 1.3908980 11 7 N 37 6 C 1.4392134 38 6 C 39 6 C 1.3457853 40 6 C 41 7 N 1.3383466 41 7 N 42 6 C 1.3246712 42 6 C 43 7 N 1.3045517 43 7 N 44 6 C 1.3575737 44 6 C 45 6 C 1.4054151 45 6 C 46 6 C 1.3704195 46 6 C 47 6 C 1.3976391 47 6 C 48 6 C 1.3727379 40 6 C 49 6 C 1.4350184 44 6 C 49 6 C 1.4220399 48 6 C 49 6 C 1.4048884 3 7 N 50 6 C 1.4592776 51 6 C 52 6 C 1.3411847 53 6 C 54 7 N 1.3331514 54 7 N 55 6 C 1.3271211 55 6 C 56 7 N 1.3042006 56 7 N 57 6 C 1.3549825 57 6 C 58 6 C 1.4065157 58 6 C 59 6 C 1.3695922 59 6 C 60 6 C 1.3999260 60 6 C 61 6 C 1.3712083 53 6 C 62 6 C 1.4296918 57 6 C 62 6 C 1.4219394 61 6 C 62 6 C 1.4060783 24 6 C 63 1 H 1.1018782 24 6 C 64 1 H 1.1023939 25 6 C 65 1 H 1.1024841 26 6 C 66 1 H 1.0798069 29 6 C 67 1 H 1.0942223 32 6 C 68 1 H 1.0794939 33 6 C 69 1 H 1.0800983 34 6 C 70 1 H 1.0796954 35 6 C 71 1 H 1.0803238 37 6 C 72 1 H 1.1057898 37 6 C 73 1 H 1.0993832 38 6 C 74 1 H 1.0836809 39 6 C 75 1 H 1.0800316 42 6 C 76 1 H 1.0856254 45 6 C 77 1 H 1.0790433 46 6 C 78 1 H 1.0801360 47 6 C 79 1 H 1.0801052 48 6 C 80 1 H 1.0790270 50 6 C 81 1 H 1.0994364 50 6 C 82 1 H 1.0929475 51 6 C 83 1 H 1.0844112 52 6 C 84 1 H 1.0810904 55 6 C 85 1 H 1.0842031 58 6 C 86 1 H 1.0786268 (min) 59 6 C 87 1 H 1.0799896 60 6 C 88 1 H 1.0801312 61 6 C 89 1 H 1.0791504 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0901187 1.1057898 1.0786268 6 C 6 C 28 1.4139234 1.5335445 1.3411847 6 C 7 N 21 1.3865630 1.4745907 1.2960197 6 C 42 Mo 1 2.1742185 2.1742185 2.1742185 7 N 42 Mo 4 1.9445511 2.0090557 1.9088176 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -13.32 10.54 15.59 27.29 39.84 42.44 eigval : 51.67 57.25 65.38 69.61 77.19 84.69 eigval : 89.11 91.22 105.43 110.54 121.45 128.63 eigval : 132.20 149.53 152.37 164.07 165.62 170.84 eigval : 183.71 188.77 195.16 198.34 209.77 213.60 eigval : 217.64 225.22 236.81 249.50 266.62 275.01 eigval : 277.27 285.86 303.79 306.64 319.85 358.80 eigval : 366.72 374.02 377.32 383.50 391.89 401.01 eigval : 407.08 415.67 418.55 425.93 432.96 435.24 eigval : 442.13 450.78 461.24 472.85 479.54 494.33 eigval : 495.15 498.33 503.75 509.63 520.64 522.72 eigval : 526.87 529.85 537.32 538.39 545.39 569.14 eigval : 581.27 606.27 612.14 616.46 620.91 624.33 eigval : 628.83 652.86 661.34 686.80 724.46 725.82 eigval : 735.49 756.12 759.60 768.91 771.18 771.85 eigval : 775.15 785.38 790.18 795.05 804.97 805.42 eigval : 812.55 857.44 861.82 862.23 863.90 865.00 eigval : 875.90 878.39 885.72 886.69 889.56 895.81 eigval : 896.38 898.18 900.18 902.55 904.53 905.63 eigval : 917.00 917.29 922.02 924.52 933.57 957.98 eigval : 974.71 985.40 995.73 1013.79 1019.55 1035.11 eigval : 1039.75 1041.91 1047.06 1049.04 1054.68 1059.20 eigval : 1067.03 1071.90 1078.15 1080.08 1084.08 1087.52 eigval : 1097.56 1108.35 1123.73 1126.01 1133.67 1142.38 eigval : 1144.32 1148.04 1148.55 1158.57 1170.98 1176.48 eigval : 1177.33 1179.63 1184.62 1189.33 1197.18 1202.10 eigval : 1206.53 1212.13 1213.08 1216.17 1220.76 1222.56 eigval : 1228.30 1233.24 1235.30 1236.35 1239.86 1242.91 eigval : 1246.38 1265.42 1265.65 1267.61 1271.34 1277.78 eigval : 1280.41 1284.08 1290.56 1291.00 1310.62 1313.58 eigval : 1315.70 1320.55 1325.78 1327.31 1329.75 1331.93 eigval : 1333.84 1342.61 1345.01 1347.67 1351.51 1377.49 eigval : 1379.80 1389.04 1399.73 1421.29 1425.71 1429.50 eigval : 1439.58 1440.47 1441.18 1448.89 1450.22 1451.84 eigval : 1456.19 1462.03 1475.21 1483.54 1490.60 1490.98 eigval : 1513.43 1513.94 1524.09 1534.39 1545.22 1563.08 eigval : 1589.81 1591.95 1594.39 1602.25 1617.98 1619.14 eigval : 2783.69 2801.12 2801.57 2807.50 2821.33 2828.32 eigval : 2842.90 2860.65 2871.64 2873.03 2880.33 2893.40 eigval : 2895.77 2903.24 2909.89 2931.18 2947.82 2949.77 eigval : 2959.25 3001.10 3009.37 3026.82 3028.11 3036.47 eigval : 3061.19 3068.97 3072.52 3074.55 3074.96 3076.42 eigval : 3080.13 3083.25 3085.67 3086.97 3093.00 3093.44 eigval : 3095.25 3100.40 3102.66 reduced masses (amu) 1: 19.26 2: 24.78 3: 27.23 4: 17.24 5: 12.11 6: 12.66 7: 11.82 8: 12.47 9: 11.75 10: 13.82 11: 12.29 12: 11.65 13: 15.14 14: 12.44 15: 11.33 16: 13.47 17: 14.89 18: 14.74 19: 14.12 20: 11.53 21: 12.76 22: 14.54 23: 10.83 24: 12.33 25: 14.29 26: 14.92 27: 9.64 28: 11.33 29: 11.90 30: 10.78 31: 12.97 32: 11.90 33: 13.07 34: 11.62 35: 19.69 36: 14.64 37: 15.13 38: 12.57 39: 11.17 40: 23.32 41: 14.66 42: 12.28 43: 23.83 44: 22.39 45: 28.90 46: 19.75 47: 14.43 48: 12.22 49: 13.07 50: 10.23 51: 11.01 52: 10.81 53: 11.57 54: 12.97 55: 11.80 56: 12.42 57: 10.65 58: 12.38 59: 10.60 60: 10.12 61: 14.78 62: 11.45 63: 15.56 64: 12.58 65: 12.06 66: 11.49 67: 12.12 68: 12.62 69: 12.06 70: 13.47 71: 13.31 72: 14.59 73: 13.53 74: 12.85 75: 13.34 76: 11.02 77: 10.05 78: 13.03 79: 10.32 80: 10.11 81: 10.24 82: 10.90 83: 11.51 84: 10.52 85: 10.57 86: 10.26 87: 10.32 88: 4.48 89: 11.94 90: 7.82 91: 8.67 92: 8.42 93: 6.41 94: 5.81 95: 6.74 96: 7.26 97: 9.99 98: 9.46 99: 6.31 100: 8.47 101: 11.35 102: 11.35 103: 11.18 104: 4.70 105: 4.17 106: 4.54 107: 3.81 108: 3.55 109: 4.52 110: 3.97 111: 5.76 112: 7.89 113: 10.47 114: 5.13 115: 5.56 116: 4.45 117: 9.20 118: 5.33 119: 4.02 120: 3.93 121: 4.61 122: 6.69 123: 3.34 124: 3.29 125: 7.00 126: 7.54 127: 8.52 128: 8.74 129: 8.92 130: 9.56 131: 9.64 132: 8.90 133: 8.75 134: 8.88 135: 7.82 136: 7.35 137: 7.32 138: 7.18 139: 9.68 140: 7.86 141: 7.97 142: 6.95 143: 6.15 144: 8.27 145: 8.37 146: 6.76 147: 5.83 148: 6.45 149: 6.37 150: 5.86 151: 4.85 152: 5.74 153: 5.67 154: 6.47 155: 4.03 156: 7.56 157: 2.22 158: 2.97 159: 2.81 160: 5.52 161: 7.32 162: 5.01 163: 6.80 164: 7.81 165: 7.60 166: 8.82 167: 6.03 168: 6.66 169: 5.60 170: 5.72 171: 5.47 172: 4.13 173: 4.63 174: 5.08 175: 4.20 176: 5.79 177: 5.33 178: 5.91 179: 4.70 180: 6.60 181: 7.47 182: 7.86 183: 6.34 184: 5.28 185: 4.67 186: 5.98 187: 9.03 188: 4.48 189: 8.00 190: 8.82 191: 4.55 192: 9.55 193: 8.62 194: 4.28 195: 6.15 196: 10.14 197: 8.80 198: 10.29 199: 10.04 200: 8.14 201: 7.46 202: 2.05 203: 9.06 204: 9.52 205: 3.51 206: 4.40 207: 6.96 208: 9.93 209: 5.12 210: 5.37 211: 3.79 212: 10.90 213: 2.29 214: 1.91 215: 1.97 216: 1.89 217: 11.33 218: 11.12 219: 11.68 220: 11.56 221: 11.72 222: 11.62 223: 11.48 224: 11.46 225: 11.60 226: 11.58 227: 11.66 228: 11.66 229: 1.73 230: 1.82 231: 1.82 232: 1.90 233: 1.91 234: 1.83 235: 1.43 236: 1.51 237: 1.69 238: 1.75 239: 1.60 240: 1.70 241: 1.64 242: 1.74 243: 1.76 244: 1.75 245: 1.72 246: 1.73 247: 1.68 248: 1.73 249: 1.76 250: 1.80 251: 1.77 252: 1.79 253: 1.83 254: 1.82 255: 1.74 256: 1.76 257: 1.80 258: 1.76 259: 1.82 260: 1.81 261: 1.83 262: 1.85 263: 1.87 264: 1.85 265: 1.88 266: 1.89 267: 1.88 IR intensities (km·mol⁻¹) 1: 24.66 2: 5.07 3: 0.72 4: 0.40 5: 49.66 6: 0.81 7:327.85 8: 2.92 9: 8.76 10: 10.48 11: 4.57 12: 8.67 13: 4.86 14: 49.22 15: 30.34 16: 1.06 17:108.32 18:117.36 19: 7.51 20: 16.72 21: 1.70 22: 2.18 23: 19.25 24:117.95 25: 7.02 26: 48.91 27:186.03 28: 20.00 29: 34.35 30: 11.14 31:101.45 32: 89.70 33: 35.94 34: 77.48 35: 86.48 36: 27.13 37: 72.67 38: 48.35 39: 11.31 40: 22.26 41: 30.66 42: 44.06 43:122.28 44: 0.36 45: 21.07 46: 29.29 47: 32.08 48: 38.48 49: 1.45 50: 11.57 51: 90.98 52: 17.38 53: 33.00 54: 22.33 55: 67.82 56: 91.23 57: 5.40 58: 15.73 59: 97.82 60: 10.34 61: 89.89 62:112.25 63: 31.87 64:135.05 65: 63.38 66:151.21 67: 14.29 68: 42.13 69: 31.92 70: 67.51 71: 10.85 72: 51.81 73: 14.65 74: 71.24 75: 22.78 76: 4.61 77: 7.88 78: 99.04 79: 71.79 80: 3.05 81: 10.89 82: 2.84 83: 37.15 84: 5.36 85: 65.54 86:124.02 87: 57.86 88:314.40 89: 2.75 90: 1.74 91:142.03 92: 25.21 93: 35.80 94:118.49 95:197.42 96: 44.99 97: 7.39 98: 1.97 99: 87.64 100:158.10 101: 8.71 102: 3.74 103: 70.86 104: 15.98 105: 33.01 106: 30.37 107: 37.67 108: 36.74 109: 26.96 110:231.97 111:345.51 112: 69.85 113:109.55 114: 78.88 115: 21.12 116: 45.56 117: 60.02 118: 5.68 119: 3.99 120: 0.73 121:122.41 122:242.71 123: 0.85 124:145.13 125: 14.25 126: 74.98 127:355.65 128: 28.05 129:160.57 130:188.16 131: 0.59 132: 36.31 133:106.53 134:366.60 135: 55.47 136: 87.80 137:155.23 138:357.64 139: 90.54 140: 7.05 141: 96.21 142: 84.25 143: 63.29 144:119.94 145: 86.87 146: 13.54 147:174.25 148: 87.35 149: 13.13 150: 8.06 151: 38.98 152:174.52 153: 39.32 154:211.31 155:842.86 156:****** 157: 53.26 158: 54.63 159: 6.84 160: 24.50 161:104.67 162:187.09 163:153.38 164: 25.66 165:124.06 166: 21.17 167: 30.79 168: 19.02 169:113.39 170:118.66 171:353.37 172:****** 173:204.24 174:112.48 175:237.26 176:224.34 177:287.05 178:299.62 179: 38.31 180: 20.62 181: 16.26 182: 6.14 183: 9.16 184: 16.64 185:132.55 186:****** 187: 68.25 188:396.09 189: 22.31 190: 6.06 191: 98.14 192:308.47 193:335.17 194: 37.24 195: 6.07 196:405.32 197:149.86 198: 34.36 199: 15.06 200: 5.04 201: 43.37 202: 30.52 203:600.29 204:166.94 205: 61.32 206:157.84 207: 8.54 208: 53.40 209:513.37 210:328.98 211: 66.26 212:466.35 213:197.73 214: 10.99 215:135.69 216: 46.94 217: 85.11 218:157.15 219:149.21 220:571.58 221:****** 222: 61.94 223: 50.74 224: 42.94 225: 22.76 226:214.88 227: 98.35 228: 59.90 229:350.97 230:296.81 231:190.13 232:516.87 233:260.47 234:****** 235:210.09 236:246.95 237:119.31 238:905.95 239:837.50 240:207.61 241:201.20 242:****** 243:****** 244:****** 245: 19.66 246: 70.82 247:389.67 248:249.17 249:141.76 250:211.49 251: 97.26 252:164.57 253: 50.31 254: 39.10 255:306.87 256: 32.73 257:295.67 258: 12.32 259:290.95 260: 83.57 261:278.32 262:156.01 263:148.23 264:151.96 265:296.52 266:****** 267: 84.66 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: 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266: 0.00 267: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 13.319790035898112 ................................................... : SETUP : :.................................................: : # frequencies 261 : : # 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 13.32 -2.21869 ( 0.50%) -1.44837 ( 99.50%) -1.45223 2 10.54 -2.35759 ( 0.20%) -1.51782 ( 99.80%) -1.51948 3 15.59 -2.12546 ( 0.94%) -1.40174 ( 99.06%) -1.40852 4 27.29 -1.79410 ( 8.15%) -1.23593 ( 91.85%) -1.28141 5 39.84 -1.57039 ( 28.72%) -1.12384 ( 71.28%) -1.25211 6 42.44 -1.53297 ( 34.18%) -1.10507 ( 65.82%) -1.25132 7 51.67 -1.41692 ( 53.28%) -1.04680 ( 46.72%) -1.24401 8 57.25 -1.35654 ( 63.22%) -1.01643 ( 36.78%) -1.23144 9 65.38 -1.27838 ( 74.52%) -0.97707 ( 25.48%) -1.20160 10 69.61 -1.24158 ( 78.98%) -0.95851 ( 21.02%) -1.18208 11 77.19 -1.18103 ( 85.03%) -0.92792 ( 14.97%) -1.14313 12 84.69 -1.12676 ( 89.17%) -0.90044 ( 10.83%) -1.10224 13 89.11 -1.09704 ( 90.98%) -0.88536 ( 9.02%) -1.07795 14 91.22 -1.08341 ( 91.72%) -0.87843 ( 8.28%) -1.06644 15 105.43 -0.99920 ( 95.19%) -0.83554 ( 4.81%) -0.99132 16 110.54 -0.97181 ( 95.98%) -0.82153 ( 4.02%) -0.96577 17 121.45 -0.91744 ( 97.21%) -0.79363 ( 2.79%) -0.91398 18 128.63 -0.88442 ( 97.77%) -0.77661 ( 2.23%) -0.88202 19 132.20 -0.86876 ( 97.99%) -0.76852 ( 2.01%) -0.86675 20 149.53 -0.79852 ( 98.77%) -0.73203 ( 1.23%) -0.79769 21 152.37 -0.78782 ( 98.85%) -0.72644 ( 1.15%) -0.78712 22 164.07 -0.74607 ( 99.14%) -0.70453 ( 0.86%) -0.74571 23 165.62 -0.74078 ( 99.18%) -0.70174 ( 0.82%) -0.74045 24 170.84 -0.72338 ( 99.27%) -0.69256 ( 0.73%) -0.72316 25 183.71 -0.68287 ( 99.45%) -0.67104 ( 0.55%) -0.68281 26 188.77 -0.66781 ( 99.51%) -0.66298 ( 0.49%) -0.66778 27 195.16 -0.64944 ( 99.57%) -0.65312 ( 0.43%) -0.64946 28 198.34 -0.64055 ( 99.60%) -0.64833 ( 0.40%) -0.64058 29 209.77 -0.60993 ( 99.68%) -0.63174 ( 0.32%) -0.61000 30 213.60 -0.60008 ( 99.70%) -0.62638 ( 0.30%) -0.60015 31 217.64 -0.58992 ( 99.72%) -0.62082 ( 0.28%) -0.59001 32 225.22 -0.57148 ( 99.76%) -0.61069 ( 0.24%) -0.57157 33 236.81 -0.54464 ( 99.80%) -0.59582 ( 0.20%) -0.54474 34 249.50 -0.51703 ( 99.84%) -0.58036 ( 0.16%) -0.51713 35 266.62 -0.48242 ( 99.88%) -0.56070 ( 0.12%) -0.48251 36 275.01 -0.46645 ( 99.89%) -0.55152 ( 0.11%) -0.46655 37 277.27 -0.46226 ( 99.89%) -0.54909 ( 0.11%) -0.46235 38 285.86 -0.44673 ( 99.91%) -0.54005 ( 0.09%) -0.44681 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.345E+19 25282.620 161.289 156.244 ROT 0.526E+08 888.752 2.981 38.311 INT 0.181E+27 26171.372 164.270 194.555 TR 0.196E+29 1481.254 4.968 45.678 TOT 27652.6259 169.2377 240.2332 1005.1357 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.440673E-01 0.739968E+00 0.114143E+00 0.625826E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -134.247306957033 Eh :: ::.................................................:: :: total energy -134.873132517972 Eh :: :: zero point energy 0.695900836975 Eh :: :: G(RRHO) w/o ZPVE -0.070075276036 Eh :: :: G(RRHO) contrib. 0.625825560939 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -134.873132517972 Eh | | TOTAL ENTHALPY -134.133164416693 Eh | | TOTAL FREE ENERGY -134.247306957033 Eh | | GRADIENT NORM 0.000194532460 Eh/α | | HOMO-LUMO GAP 0.102469107918 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:32.587 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 33.140 sec * cpu-time: 0 d, 0 h, 6 min, 26.917 sec * ratio c/w: 11.675 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.273 sec * cpu-time: 0 d, 0 h, 0 min, 3.240 sec * ratio c/w: 11.865 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 12.010 sec * cpu-time: 0 d, 0 h, 2 min, 21.656 sec * ratio c/w: 11.794 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.613 sec * cpu-time: 0 d, 0 h, 3 min, 59.478 sec * ratio c/w: 11.618 speedup