----------------------------------------------------------- | ===================== | | 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 12:35:38.454 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node317 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111121111111111111111111111111111111111111111111111111111111 111111111111111111111112222 # atoms in fragment 1/2: 94 5 fragment masses (1/2) : 748.79 18.04 CMA distance (Bohr) : 6.671 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 258 : : # atomic orbitals 257 : : # shells 151 : : # electrons 264 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -141.9676780 -0.141968E+03 0.756E+00 0.86 0.0 T 2 -140.2917385 0.167594E+01 0.103E+01 0.14 1.0 T 3 -143.4229944 -0.313126E+01 0.389E+00 0.27 1.0 T 4 -143.9309651 -0.507971E+00 0.343E+00 0.87 1.0 T 5 -143.5110813 0.419884E+00 0.385E+00 0.93 1.0 T 6 -143.7895036 -0.278422E+00 0.391E+00 0.49 1.0 T 7 -143.3678543 0.421649E+00 0.485E+00 0.09 1.0 T 8 -143.9479975 -0.580143E+00 0.215E+00 0.72 1.0 T 9 -143.9901598 -0.421623E-01 0.784E-01 0.24 1.0 T 10 -143.9965588 -0.639896E-02 0.651E-01 0.19 1.0 T 11 -143.9953075 0.125130E-02 0.686E-01 0.26 1.0 T 12 -143.9990571 -0.374958E-02 0.473E-01 0.21 1.0 T 13 -144.0022002 -0.314313E-02 0.149E-01 0.14 1.0 T 14 -144.0007199 0.148029E-02 0.215E-01 0.08 1.0 T 15 -144.0013888 -0.668931E-03 0.177E-01 0.09 1.0 T 16 -144.0021203 -0.731500E-03 0.188E-01 0.16 1.0 T 17 -144.0023918 -0.271455E-03 0.110E-01 0.15 1.0 T 18 -144.0025861 -0.194327E-03 0.232E-02 0.13 1.0 T 19 -144.0025782 0.790732E-05 0.214E-02 0.13 1.0 T 20 -144.0025911 -0.128586E-04 0.943E-03 0.13 1.1 T 21 -144.0025923 -0.122907E-05 0.567E-03 0.13 1.8 T 22 -144.0025925 -0.179803E-06 0.275E-03 0.13 3.7 T 23 -144.0025925 -0.146665E-07 0.120E-03 0.13 8.4 T 24 -144.0025925 -0.149568E-07 0.894E-04 0.13 11.2 T 25 -144.0025925 -0.202280E-07 0.394E-04 0.13 25.5 T *** convergence criteria satisfied after 25 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6935681 -18.8729 ... ... ... ... 127 2.0000 -0.3863067 -10.5119 128 2.0000 -0.3855608 -10.4916 129 2.0000 -0.3839907 -10.4489 130 2.0000 -0.3823056 -10.4031 131 2.0000 -0.3743061 -10.1854 132 1.0000 -0.3340314 -9.0895 133 0.9103 -0.3120238 -8.4906 (HOMO) 134 0.0626 -0.3072521 -8.3608 (LUMO) 135 0.0256 -0.3063636 -8.3366 136 0.0016 -0.3036796 -8.2635 137 -0.2827663 -7.6945 138 -0.2726608 -7.4195 ... ... ... 257 1.7982991 48.9342 ------------------------------------------------------------- HL-Gap 0.0047718 Eh 0.1298 eV Fermi-level -0.3319957 Eh -9.0341 eV transition dipole moment (au) for excitation: 132 133 X Y Z -0.1851 -0.0742 0.0138 total (au/Debye): 0.200 0.508 dE (eV) : 0.599 oscillator strength : 0.82932E-03 SCC (total) 0 d, 0 h, 0 min, 0.496 sec SCC setup ... 0 min, 0.005 sec ( 1.100%) Dispersion ... 0 min, 0.004 sec ( 0.868%) classical contributions ... 0 min, 0.001 sec ( 0.102%) integral evaluation ... 0 min, 0.023 sec ( 4.727%) iterations ... 0 min, 0.356 sec ( 71.701%) molecular gradient ... 0 min, 0.068 sec ( 13.800%) printout ... 0 min, 0.038 sec ( 7.692%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.033393464597 Eh :: :: total w/o Gsasa/hb -141.989582749058 Eh :: :: gradient norm 0.083685997380 Eh/a0 :: :: HOMO-LUMO gap 0.129846572863 eV :: ::.................................................:: :: SCC energy -144.002592521382 Eh :: :: -> isotropic ES 0.168032355944 Eh :: :: -> anisotropic ES 0.008508034394 Eh :: :: -> anisotropic XC 0.110377696346 Eh :: :: -> dispersion -0.141129331221 Eh :: :: -> Gsolv -0.094471956299 Eh :: :: -> Gelec -0.050661240760 Eh :: :: -> Gsasa -0.048334595410 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.961709697023 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999999 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 297 : : ANC micro-cycles 20 : : degrees of freedom 291 : :.................................................: : 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 1.0025868115517506E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010138 0.010162 0.010196 0.010270 0.010326 0.010427 0.010609 0.010659 0.010768 0.010884 0.011076 Highest eigenvalues 2.063990 2.066388 2.069131 2.126394 2.127907 2.128033 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -144.0025925 -0.144003E+03 0.145E-04 0.13 0.0 T 2 -144.0025925 0.301631E-08 0.502E-04 0.13 20.0 T 3 -144.0025925 -0.149927E-08 0.295E-04 0.13 34.0 T SCC iter. ... 0 min, 0.043 sec gradient ... 0 min, 0.068 sec * total energy : -142.0333935 Eh change -0.2620936E-08 Eh gradient norm : 0.0836893 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3950375 α lambda -0.2024877E-01 maximum displ.: 0.0912246 α in ANC's #66, #153, #6, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -144.1064778 -0.144106E+03 0.422E-01 0.25 0.0 T 2 -143.9412003 0.165278E+00 0.314E+00 0.04 1.0 T 3 -144.1064981 -0.165298E+00 0.366E-01 0.24 1.0 T 4 -144.1078281 -0.133003E-02 0.202E-01 0.21 1.0 T 5 -144.1081614 -0.333309E-03 0.111E-01 0.13 1.0 T 6 -144.1084739 -0.312526E-03 0.395E-02 0.15 1.0 T 7 -144.1084736 0.270251E-06 0.289E-02 0.14 1.0 T 8 -144.1084843 -0.106384E-04 0.118E-02 0.15 1.0 T 9 -144.1084840 0.263727E-06 0.131E-02 0.15 1.0 T 10 -144.1084846 -0.532117E-06 0.110E-02 0.15 1.0 T 11 -144.1084866 -0.204039E-05 0.585E-03 0.15 1.7 T 12 -144.1084871 -0.540649E-06 0.215E-03 0.15 4.7 T 13 -144.1084872 -0.619545E-07 0.912E-04 0.15 11.0 T 14 -144.1084872 -0.229165E-07 0.487E-04 0.15 20.6 T SCC iter. ... 0 min, 0.198 sec gradient ... 0 min, 0.069 sec * total energy : -142.0469911 Eh change -0.1359768E-01 Eh gradient norm : 0.0315921 Eh/α predicted -0.1170629E-01 ( -13.91%) displ. norm : 0.3902825 α lambda -0.6068017E-02 maximum displ.: 0.1305305 α in ANC's #6, #25, #24, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -144.1655056 -0.144166E+03 0.157E-01 0.16 0.0 T 2 -144.1653185 0.187096E-03 0.262E-01 0.15 1.0 T 3 -144.1655829 -0.264411E-03 0.915E-02 0.17 1.0 T 4 -144.1644318 0.115111E-02 0.260E-01 0.12 1.0 T 5 -144.1655961 -0.116422E-02 0.675E-02 0.15 1.0 T 6 -144.1656495 -0.534438E-04 0.309E-02 0.15 1.0 T 7 -144.1656649 -0.153826E-04 0.606E-03 0.16 1.7 T 8 -144.1656649 -0.671744E-07 0.610E-03 0.15 1.6 T 9 -144.1656655 -0.542779E-06 0.178E-03 0.16 5.7 T 10 -144.1656653 0.164674E-06 0.246E-03 0.16 4.1 T 11 -144.1656655 -0.202008E-06 0.622E-04 0.16 16.2 T 12 -144.1656655 -0.257901E-08 0.354E-04 0.16 28.4 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.071 sec * total energy : -142.0507024 Eh change -0.3711262E-02 Eh gradient norm : 0.0113727 Eh/α predicted -0.3496151E-02 ( -5.80%) displ. norm : 0.3966104 α lambda -0.2080013E-02 maximum displ.: 0.1843689 α in ANC's #6, #25, #24, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -144.1721981 -0.144172E+03 0.171E-01 0.19 0.0 T 2 -144.1609192 0.112790E-01 0.883E-01 0.07 1.0 T 3 -144.1719600 -0.110408E-01 0.187E-01 0.21 1.0 T 4 -144.1723582 -0.398266E-03 0.735E-02 0.19 1.0 T 5 -144.1724227 -0.644911E-04 0.367E-02 0.16 1.0 T 6 -144.1724367 -0.139416E-04 0.269E-02 0.16 1.0 T 7 -144.1724450 -0.834693E-05 0.109E-02 0.16 1.0 T 8 -144.1724467 -0.165505E-05 0.331E-03 0.16 3.0 T 9 -144.1724467 0.106215E-07 0.344E-03 0.16 2.9 T 10 -144.1724466 0.225491E-07 0.308E-03 0.16 3.3 T 11 -144.1724468 -0.174306E-06 0.880E-04 0.16 11.4 T 12 -144.1724468 -0.708982E-08 0.298E-04 0.16 33.7 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.072 sec * total energy : -142.0522407 Eh change -0.1538340E-02 Eh gradient norm : 0.0097758 Eh/α predicted -0.1203695E-02 ( -21.75%) displ. norm : 0.4969909 α lambda -0.1729136E-02 maximum displ.: 0.2379860 α in ANC's #6, #25, #24, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -144.1699572 -0.144170E+03 0.860E-02 0.17 0.0 T 2 -144.1699344 0.228129E-04 0.119E-01 0.16 1.0 T 3 -144.1700000 -0.655778E-04 0.472E-02 0.17 1.0 T 4 -144.1699306 0.693733E-04 0.779E-02 0.16 1.0 T 5 -144.1700014 -0.708319E-04 0.328E-02 0.17 1.0 T 6 -144.1700112 -0.972124E-05 0.136E-02 0.17 1.0 T 7 -144.1700134 -0.226874E-05 0.259E-03 0.17 3.9 T 8 -144.1700134 0.229460E-07 0.186E-03 0.17 5.4 T 9 -144.1700134 -0.380882E-07 0.219E-03 0.17 4.6 T 10 -144.1700135 -0.637000E-07 0.481E-04 0.17 20.9 T 11 -144.1700135 -0.145283E-08 0.498E-04 0.17 20.2 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.061 sec * total energy : -142.0535371 Eh change -0.1296318E-02 Eh gradient norm : 0.0079181 Eh/α predicted -0.1078131E-02 ( -16.83%) displ. norm : 0.5006442 α lambda -0.1172094E-02 maximum displ.: 0.2482033 α in ANC's #6, #25, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -144.1644746 -0.144164E+03 0.821E-02 0.19 0.0 T 2 -144.1634205 0.105406E-02 0.274E-01 0.13 1.0 T 3 -144.1644967 -0.107616E-02 0.773E-02 0.19 1.0 T 4 -144.1645356 -0.389058E-04 0.361E-02 0.18 1.0 T 5 -144.1645436 -0.798194E-05 0.168E-02 0.18 1.0 T 6 -144.1645429 0.666382E-06 0.149E-02 0.17 1.0 T 7 -144.1645471 -0.417892E-05 0.370E-03 0.17 2.7 T 8 -144.1645472 -0.521891E-07 0.230E-03 0.18 4.4 T 9 -144.1645473 -0.973679E-07 0.945E-04 0.18 10.6 T 10 -144.1645473 -0.659801E-08 0.427E-04 0.18 23.5 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.070 sec * total energy : -142.0544468 Eh change -0.9097443E-03 Eh gradient norm : 0.0078989 Eh/α predicted -0.7329386E-03 ( -19.43%) displ. norm : 0.5207458 α lambda -0.9886358E-03 maximum displ.: 0.2545123 α in ANC's #6, #10, #5, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -144.1621884 -0.144162E+03 0.948E-02 0.20 0.0 T 2 -144.1609118 0.127668E-02 0.301E-01 0.13 1.0 T 3 -144.1622135 -0.130173E-02 0.989E-02 0.20 1.0 T 4 -144.1622715 -0.579717E-04 0.334E-02 0.19 1.0 T 5 -144.1622739 -0.242506E-05 0.195E-02 0.18 1.0 T 6 -144.1622767 -0.286260E-05 0.109E-02 0.18 1.0 T 7 -144.1622784 -0.169398E-05 0.262E-03 0.18 3.8 T 8 -144.1622784 0.836552E-07 0.287E-03 0.18 3.5 T 9 -144.1622785 -0.178735E-06 0.129E-03 0.18 7.8 T 10 -144.1622786 -0.319207E-07 0.630E-04 0.18 15.9 T 11 -144.1622786 -0.695607E-08 0.342E-04 0.18 29.4 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.070 sec * total energy : -142.0552428 Eh change -0.7959737E-03 Eh gradient norm : 0.0078316 Eh/α predicted -0.6283675E-03 ( -21.06%) displ. norm : 0.5466770 α lambda -0.9628845E-03 maximum displ.: 0.2578972 α in ANC's #6, #10, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -144.1630586 -0.144163E+03 0.117E-01 0.21 0.0 T 2 -144.1613821 0.167656E-02 0.357E-01 0.13 1.0 T 3 -144.1630720 -0.168988E-02 0.125E-01 0.21 1.0 T 4 -144.1631732 -0.101199E-03 0.318E-02 0.19 1.0 T 5 -144.1631750 -0.181963E-05 0.218E-02 0.19 1.0 T 6 -144.1631773 -0.226765E-05 0.106E-02 0.19 1.0 T 7 -144.1631788 -0.155893E-05 0.228E-03 0.19 4.4 T 8 -144.1631787 0.139241E-06 0.314E-03 0.19 3.2 T 9 -144.1631789 -0.247933E-06 0.891E-04 0.19 11.3 T 10 -144.1631789 -0.111355E-07 0.541E-04 0.19 18.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.068 sec * total energy : -142.0560122 Eh change -0.7694490E-03 Eh gradient norm : 0.0073167 Eh/α predicted -0.6253263E-03 ( -18.73%) displ. norm : 0.5244752 α lambda -0.8294787E-03 maximum displ.: 0.2708262 α in ANC's #10, #6, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -144.1664185 -0.144166E+03 0.118E-01 0.21 0.0 T 2 -144.1655019 0.916588E-03 0.303E-01 0.15 1.0 T 3 -144.1663968 -0.894890E-03 0.116E-01 0.21 1.0 T 4 -144.1665076 -0.110731E-03 0.256E-02 0.19 1.0 T 5 -144.1665061 0.148510E-05 0.201E-02 0.19 1.0 T 6 -144.1665085 -0.236990E-05 0.845E-03 0.19 1.2 T 7 -144.1665094 -0.965712E-06 0.245E-03 0.19 4.1 T 8 -144.1665094 -0.294277E-07 0.222E-03 0.19 4.5 T 9 -144.1665095 -0.915382E-07 0.674E-04 0.19 14.9 T 10 -144.1665095 -0.339662E-08 0.454E-04 0.19 22.1 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.071 sec * total energy : -142.0566726 Eh change -0.6603905E-03 Eh gradient norm : 0.0068181 Eh/α predicted -0.5288261E-03 ( -19.92%) displ. norm : 0.5156032 α lambda -0.6885394E-03 maximum displ.: 0.2859909 α in ANC's #10, #6, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -144.1691656 -0.144169E+03 0.103E-01 0.21 0.0 T 2 -144.1688323 0.333241E-03 0.228E-01 0.17 1.0 T 3 -144.1691588 -0.326487E-03 0.798E-02 0.21 1.0 T 4 -144.1692181 -0.592665E-04 0.232E-02 0.19 1.0 T 5 -144.1692167 0.134900E-05 0.172E-02 0.19 1.0 T 6 -144.1692190 -0.230376E-05 0.662E-03 0.19 1.5 T 7 -144.1692196 -0.524576E-06 0.184E-03 0.19 5.5 T 8 -144.1692196 -0.414716E-07 0.174E-03 0.19 5.8 T 9 -144.1692196 -0.408108E-07 0.527E-04 0.19 19.1 T 10 -144.1692196 -0.267619E-08 0.197E-04 0.19 50.9 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.070 sec * total energy : -142.0572325 Eh change -0.5598957E-03 Eh gradient norm : 0.0055395 Eh/α predicted -0.4357948E-03 ( -22.16%) displ. norm : 0.5303716 α lambda -0.5893256E-03 maximum displ.: 0.3015259 α in ANC's #10, #6, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -144.1696949 -0.144170E+03 0.856E-02 0.20 0.0 T 2 -144.1695965 0.984060E-04 0.166E-01 0.18 1.0 T 3 -144.1697100 -0.113547E-03 0.443E-02 0.20 1.0 T 4 -144.1697161 -0.604032E-05 0.365E-02 0.19 1.0 T 5 -144.1697243 -0.827577E-05 0.162E-02 0.20 1.0 T 6 -144.1697269 -0.251529E-05 0.650E-03 0.19 1.5 T 7 -144.1697274 -0.572705E-06 0.138E-03 0.20 7.3 T 8 -144.1697274 -0.202802E-07 0.147E-03 0.20 6.8 T 9 -144.1697275 -0.216405E-07 0.469E-04 0.20 21.4 T 10 -144.1697275 -0.322299E-08 0.169E-04 0.20 59.4 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.066 sec * total energy : -142.0577211 Eh change -0.4886072E-03 Eh gradient norm : 0.0046186 Eh/α predicted -0.3775508E-03 ( -22.73%) displ. norm : 0.5515045 α lambda -0.5350892E-03 maximum displ.: 0.3157902 α in ANC's #10, #5, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -144.1692032 -0.144169E+03 0.741E-02 0.20 0.0 T 2 -144.1691672 0.360326E-04 0.126E-01 0.20 1.0 T 3 -144.1692276 -0.604225E-04 0.260E-02 0.20 1.0 T 4 -144.1692182 0.940285E-05 0.339E-02 0.19 1.0 T 5 -144.1692261 -0.797287E-05 0.159E-02 0.20 1.0 T 6 -144.1692285 -0.237665E-05 0.894E-03 0.20 1.1 T 7 -144.1692296 -0.105184E-05 0.118E-03 0.20 8.5 T 8 -144.1692296 -0.178370E-07 0.108E-03 0.20 9.3 T 9 -144.1692296 -0.624786E-08 0.450E-04 0.20 22.3 T 10 -144.1692296 -0.269173E-08 0.149E-04 0.20 67.5 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.069 sec * total energy : -142.0581764 Eh change -0.4552455E-03 Eh gradient norm : 0.0053291 Eh/α predicted -0.3489222E-03 ( -23.36%) displ. norm : 0.6165857 α lambda -0.5487588E-03 maximum displ.: 0.3458074 α in ANC's #10, #5, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -144.1668795 -0.144167E+03 0.721E-02 0.20 0.0 T 2 -144.1668013 0.781328E-04 0.113E-01 0.21 1.0 T 3 -144.1669010 -0.996402E-04 0.469E-02 0.19 1.0 T 4 -144.1668993 0.168496E-05 0.507E-02 0.21 1.0 T 5 -144.1669009 -0.155741E-05 0.291E-02 0.19 1.0 T 6 -144.1669165 -0.156849E-04 0.788E-03 0.20 1.3 T 7 -144.1669170 -0.444042E-06 0.160E-03 0.20 6.3 T 8 -144.1669170 -0.341266E-07 0.101E-03 0.20 9.9 T 9 -144.1669170 -0.949152E-08 0.577E-04 0.20 17.4 T 10 -144.1669170 -0.194404E-08 0.194E-04 0.20 51.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.070 sec * total energy : -142.0586256 Eh change -0.4492254E-03 Eh gradient norm : 0.0070673 Eh/α predicted -0.3786953E-03 ( -15.70%) displ. norm : 0.6360037 α lambda -0.6036816E-03 maximum displ.: 0.3611173 α in ANC's #10, #5, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -144.1683219 -0.144168E+03 0.840E-02 0.20 0.0 T 2 -144.1680656 0.256304E-03 0.159E-01 0.23 1.0 T 3 -144.1683724 -0.306842E-03 0.534E-02 0.20 1.0 T 4 -144.1683763 -0.389644E-05 0.512E-02 0.20 1.0 T 5 -144.1683594 0.169852E-04 0.350E-02 0.20 1.0 T 6 -144.1683860 -0.266183E-04 0.735E-03 0.20 1.4 T 7 -144.1683863 -0.276708E-06 0.191E-03 0.20 5.3 T 8 -144.1683863 -0.736160E-07 0.112E-03 0.20 9.0 T 9 -144.1683863 -0.126299E-07 0.971E-04 0.20 10.3 T 10 -144.1683864 -0.167511E-07 0.478E-04 0.20 21.0 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.070 sec * total energy : -142.0590265 Eh change -0.4009032E-03 Eh gradient norm : 0.0104769 Eh/α predicted -0.4239374E-03 ( 5.75%) displ. norm : 0.5867388 α lambda -0.5280115E-03 maximum displ.: 0.3165896 α in ANC's #10, #5, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -144.1652722 -0.144165E+03 0.774E-02 0.20 0.0 T 2 -144.1649310 0.341197E-03 0.163E-01 0.24 1.0 T 3 -144.1653370 -0.405937E-03 0.406E-02 0.20 1.0 T 4 -144.1653118 0.251622E-04 0.494E-02 0.20 1.0 T 5 -144.1653280 -0.162432E-04 0.279E-02 0.20 1.0 T 6 -144.1653437 -0.156092E-04 0.595E-03 0.21 1.7 T 7 -144.1653442 -0.587593E-06 0.180E-03 0.21 5.6 T 8 -144.1653443 -0.385427E-07 0.975E-04 0.21 10.3 T 9 -144.1653443 0.201696E-07 0.123E-03 0.21 8.2 T 10 -144.1653443 -0.411602E-07 0.555E-04 0.21 18.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.067 sec * total energy : -142.0594223 Eh change -0.3958075E-03 Eh gradient norm : 0.0075661 Eh/α predicted -0.3548960E-03 ( -10.34%) displ. norm : 0.5115684 α lambda -0.4335111E-03 maximum displ.: 0.2623561 α in ANC's #10, #5, #11, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -144.1668101 -0.144167E+03 0.796E-02 0.20 0.0 T 2 -144.1663433 0.466863E-03 0.193E-01 0.25 1.0 T 3 -144.1668811 -0.537875E-03 0.344E-02 0.21 1.0 T 4 -144.1667897 0.914106E-04 0.645E-02 0.20 1.0 T 5 -144.1668785 -0.887879E-04 0.240E-02 0.21 1.0 T 6 -144.1668905 -0.120136E-04 0.519E-03 0.21 1.9 T 7 -144.1668910 -0.450865E-06 0.200E-03 0.21 5.0 T 8 -144.1668910 -0.648790E-07 0.102E-03 0.21 9.8 T 9 -144.1668910 0.142332E-07 0.116E-03 0.21 8.7 T 10 -144.1668911 -0.398655E-07 0.562E-04 0.21 17.9 T 11 -144.1668911 -0.818540E-08 0.209E-04 0.21 48.2 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.071 sec * total energy : -142.0597699 Eh change -0.3475693E-03 Eh gradient norm : 0.0065064 Eh/α predicted -0.2734828E-03 ( -21.32%) displ. norm : 0.5511075 α lambda -0.4521580E-03 maximum displ.: 0.2578349 α in ANC's #10, #5, #11, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -144.1679677 -0.144168E+03 0.971E-02 0.21 0.0 T 2 -144.1673569 0.610790E-03 0.239E-01 0.26 1.0 T 3 -144.1680693 -0.712397E-03 0.392E-02 0.22 1.0 T 4 -144.1680094 0.599311E-04 0.637E-02 0.21 1.0 T 5 -144.1680636 -0.541968E-04 0.271E-02 0.21 1.0 T 6 -144.1680790 -0.153962E-04 0.530E-03 0.22 1.9 T 7 -144.1680792 -0.227979E-06 0.236E-03 0.22 4.3 T 8 -144.1680793 -0.908876E-07 0.110E-03 0.22 9.2 T 9 -144.1680793 -0.467060E-08 0.999E-04 0.22 10.1 T 10 -144.1680793 -0.273010E-07 0.500E-04 0.22 20.1 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.070 sec * total energy : -142.0601224 Eh change -0.3525338E-03 Eh gradient norm : 0.0066516 Eh/α predicted -0.2947483E-03 ( -16.39%) displ. norm : 0.5340572 α lambda -0.4643009E-03 maximum displ.: 0.1960885 α in ANC's #5, #10, #18, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -144.1719841 -0.144172E+03 0.111E-01 0.21 0.0 T 2 -144.1711906 0.793554E-03 0.272E-01 0.27 1.0 T 3 -144.1721050 -0.914411E-03 0.423E-02 0.22 1.0 T 4 -144.1720173 0.876883E-04 0.663E-02 0.21 1.0 T 5 -144.1721095 -0.922351E-04 0.161E-02 0.22 1.0 T 6 -144.1721130 -0.347352E-05 0.468E-03 0.22 2.1 T 7 -144.1721130 0.138584E-07 0.290E-03 0.22 3.5 T 8 -144.1721131 -0.104191E-06 0.125E-03 0.22 8.0 T 9 -144.1721131 -0.239991E-07 0.888E-04 0.22 11.3 T 10 -144.1721131 -0.211602E-07 0.276E-04 0.22 36.3 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.070 sec * total energy : -142.0604085 Eh change -0.2861116E-03 Eh gradient norm : 0.0070688 Eh/α predicted -0.2983661E-03 ( 4.28%) displ. norm : 0.6383753 α lambda -0.4430286E-03 maximum displ.: 0.2676495 α in ANC's #10, #5, #18, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -144.1668517 -0.144167E+03 0.117E-01 0.23 0.0 T 2 -144.1660352 0.816543E-03 0.286E-01 0.27 1.0 T 3 -144.1670069 -0.971680E-03 0.479E-02 0.23 1.0 T 4 -144.1669872 0.197029E-04 0.570E-02 0.23 1.0 T 5 -144.1670031 -0.159469E-04 0.302E-02 0.23 1.0 T 6 -144.1670209 -0.178308E-04 0.649E-03 0.23 1.5 T 7 -144.1670212 -0.218992E-06 0.235E-03 0.23 4.3 T 8 -144.1670212 -0.353283E-07 0.141E-03 0.23 7.1 T 9 -144.1670212 -0.366167E-07 0.999E-04 0.23 10.1 T 10 -144.1670212 -0.258713E-07 0.526E-04 0.23 19.1 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.069 sec * total energy : -142.0606931 Eh change -0.2845912E-03 Eh gradient norm : 0.0079415 Eh/α predicted -0.3117871E-03 ( 9.56%) displ. norm : 0.3327722 α lambda -0.3098485E-03 maximum displ.: 0.1379408 α in ANC's #5, #18, #17, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -144.1704375 -0.144170E+03 0.614E-02 0.23 0.0 T 2 -144.1702955 0.142043E-03 0.125E-01 0.25 1.0 T 3 -144.1704647 -0.169152E-03 0.315E-02 0.23 1.0 T 4 -144.1704651 -0.456769E-06 0.304E-02 0.23 1.0 T 5 -144.1704655 -0.367739E-06 0.103E-02 0.23 1.0 T 6 -144.1704677 -0.226738E-05 0.258E-03 0.23 3.9 T 7 -144.1704679 -0.109213E-06 0.181E-03 0.23 5.6 T 8 -144.1704679 -0.146922E-07 0.693E-04 0.23 14.5 T 9 -144.1704679 -0.114544E-07 0.358E-04 0.23 28.1 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.069 sec * total energy : -142.0609178 Eh change -0.2247056E-03 Eh gradient norm : 0.0074277 Eh/α predicted -0.1720817E-03 ( -23.42%) displ. norm : 0.4981450 α lambda -0.4221198E-03 maximum displ.: 0.2181221 α in ANC's #5, #18, #11, ... * RMSD in coord.: 0.8374143 α energy gain -0.2752436E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0036370363758616E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010165 0.010184 0.010269 0.010350 0.010435 0.010524 0.010700 0.010831 0.010930 0.011075 0.011124 Highest eigenvalues 2.147987 2.155267 2.158389 2.241090 2.243297 2.244688 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -144.1682577 -0.144168E+03 0.935E-02 0.23 0.0 T 2 -144.1680008 0.256959E-03 0.179E-01 0.26 1.0 T 3 -144.1683044 -0.303599E-03 0.489E-02 0.23 1.0 T 4 -144.1683080 -0.359055E-05 0.481E-02 0.24 1.0 T 5 -144.1683097 -0.176855E-05 0.153E-02 0.23 1.0 T 6 -144.1683140 -0.424094E-05 0.613E-03 0.24 1.6 T 7 -144.1683141 -0.149707E-06 0.133E-03 0.24 7.5 T 8 -144.1683141 -0.933588E-08 0.797E-04 0.24 12.6 T 9 -144.1683142 -0.175911E-07 0.622E-04 0.24 16.1 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.067 sec * total energy : -142.0611864 Eh change -0.2685975E-03 Eh gradient norm : 0.0057578 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0720619 α lambda -0.1214258E-03 maximum displ.: 0.0279854 α in ANC's #13, #20, #18, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -144.1707833 -0.144171E+03 0.177E-02 0.24 0.0 T 2 -144.1707789 0.432710E-05 0.312E-02 0.24 1.0 T 3 -144.1707842 -0.526683E-05 0.809E-03 0.24 1.2 T 4 -144.1707823 0.196063E-05 0.129E-02 0.24 1.0 T 5 -144.1707845 -0.220354E-05 0.208E-03 0.24 4.8 T 6 -144.1707845 -0.499401E-07 0.130E-03 0.24 7.7 T 7 -144.1707845 -0.359096E-07 0.389E-04 0.24 25.8 T 8 -144.1707845 0.120349E-08 0.323E-04 0.24 31.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.070 sec * total energy : -142.0612811 Eh change -0.9471164E-04 Eh gradient norm : 0.0025746 Eh/α predicted -0.6120619E-04 ( -35.38%) displ. norm : 0.1884051 α lambda -0.1732616E-03 maximum displ.: 0.0766951 α in ANC's #13, #20, #12, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -144.1730940 -0.144173E+03 0.356E-02 0.24 0.0 T 2 -144.1730834 0.105993E-04 0.581E-02 0.24 1.0 T 3 -144.1730978 -0.144335E-04 0.156E-02 0.24 1.0 T 4 -144.1730901 0.764759E-05 0.207E-02 0.24 1.0 T 5 -144.1730981 -0.800490E-05 0.738E-03 0.24 1.4 T 6 -144.1730984 -0.219672E-06 0.288E-03 0.24 3.5 T 7 -144.1730986 -0.231156E-06 0.763E-04 0.24 13.2 T 8 -144.1730986 -0.624408E-08 0.565E-04 0.24 17.8 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.070 sec * total energy : -142.0614007 Eh change -0.1195722E-03 Eh gradient norm : 0.0033704 Eh/α predicted -0.8970852E-04 ( -24.98%) displ. norm : 0.2254046 α lambda -0.1246581E-03 maximum displ.: 0.0910011 α in ANC's #13, #12, #20, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -144.1728648 -0.144173E+03 0.420E-02 0.24 0.0 T 2 -144.1728290 0.358005E-04 0.786E-02 0.25 1.0 T 3 -144.1728716 -0.425976E-04 0.198E-02 0.24 1.0 T 4 -144.1728691 0.255335E-05 0.263E-02 0.24 1.0 T 5 -144.1728726 -0.351383E-05 0.799E-03 0.24 1.3 T 6 -144.1728733 -0.686057E-06 0.231E-03 0.24 4.3 T 7 -144.1728734 -0.778635E-07 0.741E-04 0.24 13.6 T 8 -144.1728734 -0.842908E-08 0.422E-04 0.24 23.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.073 sec * total energy : -142.0615024 Eh change -0.1016733E-03 Eh gradient norm : 0.0054188 Eh/α predicted -0.6549603E-04 ( -35.58%) displ. norm : 0.4208062 α lambda -0.2165205E-03 maximum displ.: 0.1620801 α in ANC's #13, #12, #18, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -144.1706046 -0.144171E+03 0.772E-02 0.24 0.0 T 2 -144.1704588 0.145784E-03 0.147E-01 0.26 1.0 T 3 -144.1706327 -0.173889E-03 0.368E-02 0.24 1.0 T 4 -144.1706301 0.261556E-05 0.444E-02 0.24 1.0 T 5 -144.1706344 -0.435190E-05 0.162E-02 0.24 1.0 T 6 -144.1706378 -0.334181E-05 0.349E-03 0.24 2.9 T 7 -144.1706379 -0.920771E-07 0.129E-03 0.24 7.8 T 8 -144.1706379 -0.141034E-07 0.652E-04 0.24 15.4 T 9 -144.1706379 -0.363659E-08 0.685E-04 0.24 14.7 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.073 sec * total energy : -142.0616792 Eh change -0.1767994E-03 Eh gradient norm : 0.0062208 Eh/α predicted -0.1274332E-03 ( -27.92%) displ. norm : 0.5283109 α lambda -0.2571866E-03 maximum displ.: 0.1961423 α in ANC's #12, #13, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -144.1671286 -0.144167E+03 0.973E-02 0.24 0.0 T 2 -144.1668427 0.285901E-03 0.192E-01 0.26 1.0 T 3 -144.1671858 -0.343079E-03 0.454E-02 0.24 1.0 T 4 -144.1671842 0.163594E-05 0.515E-02 0.24 1.0 T 5 -144.1671859 -0.173341E-05 0.210E-02 0.24 1.0 T 6 -144.1671920 -0.612731E-05 0.382E-03 0.24 2.6 T 7 -144.1671921 -0.628168E-07 0.185E-03 0.24 5.4 T 8 -144.1671921 -0.339510E-07 0.816E-04 0.24 12.3 T 9 -144.1671921 -0.731043E-08 0.720E-04 0.24 14.0 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.061 sec * total energy : -142.0618874 Eh change -0.2082037E-03 Eh gradient norm : 0.0055181 Eh/α predicted -0.1644906E-03 ( -21.00%) displ. norm : 0.5073372 α lambda -0.2574249E-03 maximum displ.: 0.1944567 α in ANC's #12, #5, #4, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -144.1653054 -0.144165E+03 0.934E-02 0.24 0.0 T 2 -144.1649881 0.317344E-03 0.192E-01 0.27 1.0 T 3 -144.1653705 -0.382385E-03 0.423E-02 0.24 1.0 T 4 -144.1653664 0.408091E-05 0.472E-02 0.24 1.0 T 5 -144.1653691 -0.276356E-05 0.196E-02 0.24 1.0 T 6 -144.1653749 -0.575782E-05 0.341E-03 0.24 2.9 T 7 -144.1653750 -0.864167E-07 0.209E-03 0.24 4.8 T 8 -144.1653750 -0.453576E-07 0.844E-04 0.24 11.9 T 9 -144.1653750 -0.742352E-08 0.638E-04 0.24 15.8 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.069 sec * total energy : -142.0620965 Eh change -0.2090825E-03 Eh gradient norm : 0.0050035 Eh/α predicted -0.1618624E-03 ( -22.58%) displ. norm : 0.4748992 α lambda -0.2910122E-03 maximum displ.: 0.1833940 α in ANC's #12, #5, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -144.1667465 -0.144167E+03 0.856E-02 0.24 0.0 T 2 -144.1664225 0.323996E-03 0.183E-01 0.27 1.0 T 3 -144.1668134 -0.390897E-03 0.374E-02 0.25 1.0 T 4 -144.1668010 0.124286E-04 0.433E-02 0.24 1.0 T 5 -144.1668122 -0.112279E-04 0.167E-02 0.24 1.0 T 6 -144.1668167 -0.445394E-05 0.329E-03 0.25 3.1 T 7 -144.1668168 -0.182072E-06 0.233E-03 0.25 4.3 T 8 -144.1668169 -0.452507E-07 0.100E-03 0.25 10.0 T 9 -144.1668169 -0.179941E-07 0.595E-04 0.25 16.9 T 10 -144.1668169 -0.694257E-08 0.223E-04 0.25 45.2 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.073 sec * total energy : -142.0623290 Eh change -0.2324985E-03 Eh gradient norm : 0.0057788 Eh/α predicted -0.1783222E-03 ( -23.30%) displ. norm : 0.4956810 α lambda -0.2920888E-03 maximum displ.: 0.1954031 α in ANC's #5, #4, #12, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -144.1687769 -0.144169E+03 0.868E-02 0.24 0.0 T 2 -144.1684122 0.364666E-03 0.191E-01 0.27 1.0 T 3 -144.1688500 -0.437778E-03 0.360E-02 0.25 1.0 T 4 -144.1688256 0.244490E-04 0.454E-02 0.24 1.0 T 5 -144.1688495 -0.239583E-04 0.157E-02 0.25 1.0 T 6 -144.1688534 -0.385849E-05 0.327E-03 0.25 3.1 T 7 -144.1688536 -0.187201E-06 0.250E-03 0.25 4.0 T 8 -144.1688536 -0.483193E-07 0.115E-03 0.25 8.7 T 9 -144.1688536 -0.295284E-07 0.593E-04 0.25 17.0 T 10 -144.1688536 -0.771368E-08 0.233E-04 0.25 43.2 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.073 sec * total energy : -142.0625658 Eh change -0.2368736E-03 Eh gradient norm : 0.0065704 Eh/α predicted -0.1819365E-03 ( -23.19%) displ. norm : 0.5197600 α lambda -0.2997325E-03 maximum displ.: 0.2128132 α in ANC's #5, #4, #12, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -144.1707361 -0.144171E+03 0.849E-02 0.24 0.0 T 2 -144.1704049 0.331210E-03 0.183E-01 0.27 1.0 T 3 -144.1708019 -0.397065E-03 0.358E-02 0.25 1.0 T 4 -144.1707743 0.276609E-04 0.458E-02 0.24 1.0 T 5 -144.1708015 -0.272269E-04 0.144E-02 0.25 1.0 T 6 -144.1708046 -0.307541E-05 0.322E-03 0.25 3.1 T 7 -144.1708047 -0.161597E-06 0.229E-03 0.25 4.4 T 8 -144.1708048 -0.355007E-07 0.117E-03 0.25 8.6 T 9 -144.1708048 -0.285385E-07 0.586E-04 0.25 17.2 T 10 -144.1708048 -0.683576E-08 0.226E-04 0.25 44.5 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.073 sec * total energy : -142.0628126 Eh change -0.2467276E-03 Eh gradient norm : 0.0058122 Eh/α predicted -0.1903575E-03 ( -22.85%) displ. norm : 0.5590863 α lambda -0.2976294E-03 maximum displ.: 0.2345767 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -144.1708765 -0.144171E+03 0.847E-02 0.24 0.0 T 2 -144.1706143 0.262112E-03 0.167E-01 0.27 1.0 T 3 -144.1709290 -0.314655E-03 0.390E-02 0.25 1.0 T 4 -144.1709141 0.149478E-04 0.459E-02 0.24 1.0 T 5 -144.1709289 -0.148394E-04 0.137E-02 0.25 1.0 T 6 -144.1709315 -0.261699E-05 0.329E-03 0.25 3.1 T 7 -144.1709317 -0.143202E-06 0.186E-03 0.25 5.4 T 8 -144.1709317 -0.190549E-07 0.109E-03 0.25 9.2 T 9 -144.1709317 -0.144974E-07 0.573E-04 0.25 17.5 T 10 -144.1709317 -0.523369E-08 0.216E-04 0.25 46.6 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.060 sec * total energy : -142.0630582 Eh change -0.2455893E-03 Eh gradient norm : 0.0046540 Eh/α predicted -0.1953312E-03 ( -20.46%) displ. norm : 0.5043875 α lambda -0.2723762E-03 maximum displ.: 0.2177700 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -144.1725046 -0.144173E+03 0.639E-02 0.24 0.0 T 2 -144.1724300 0.745668E-04 0.980E-02 0.26 1.0 T 3 -144.1725173 -0.873349E-04 0.376E-02 0.25 1.0 T 4 -144.1725189 -0.153088E-05 0.394E-02 0.25 1.0 T 5 -144.1725223 -0.344414E-05 0.795E-03 0.25 1.3 T 6 -144.1725232 -0.862844E-06 0.295E-03 0.25 3.4 T 7 -144.1725233 -0.951877E-07 0.115E-03 0.25 8.7 T 8 -144.1725233 0.214865E-08 0.961E-04 0.25 10.5 T 9 -144.1725233 -0.919979E-08 0.326E-04 0.25 30.8 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.073 sec * total energy : -142.0632790 Eh change -0.2208179E-03 Eh gradient norm : 0.0052089 Eh/α predicted -0.1708372E-03 ( -22.63%) displ. norm : 0.5280325 α lambda -0.2507408E-03 maximum displ.: 0.2315705 α in ANC's #8, #5, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -144.1695449 -0.144170E+03 0.726E-02 0.24 0.0 T 2 -144.1694938 0.511107E-04 0.108E-01 0.26 1.0 T 3 -144.1695558 -0.620324E-04 0.371E-02 0.25 1.0 T 4 -144.1695513 0.456834E-05 0.468E-02 0.25 1.0 T 5 -144.1695601 -0.883608E-05 0.839E-03 0.24 1.2 T 6 -144.1695609 -0.810610E-06 0.271E-03 0.25 3.7 T 7 -144.1695610 -0.384468E-07 0.102E-03 0.25 9.9 T 8 -144.1695610 0.111226E-08 0.102E-03 0.25 9.9 T 9 -144.1695610 -0.108454E-07 0.382E-04 0.25 26.3 T 10 -144.1695610 -0.111854E-08 0.256E-04 0.25 39.2 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.060 sec * total energy : -142.0634815 Eh change -0.2025392E-03 Eh gradient norm : 0.0057850 Eh/α predicted -0.1603331E-03 ( -20.84%) displ. norm : 0.4636647 α lambda -0.2686330E-03 maximum displ.: 0.2175260 α in ANC's #8, #4, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -144.1734320 -0.144173E+03 0.677E-02 0.24 0.0 T 2 -144.1733530 0.790224E-04 0.134E-01 0.24 1.0 T 3 -144.1734544 -0.101437E-03 0.268E-02 0.25 1.0 T 4 -144.1734481 0.628706E-05 0.342E-02 0.24 1.0 T 5 -144.1734550 -0.686819E-05 0.920E-03 0.24 1.1 T 6 -144.1734574 -0.237691E-05 0.344E-03 0.24 2.9 T 7 -144.1734574 -0.467386E-07 0.130E-03 0.24 7.7 T 8 -144.1734574 -0.130026E-07 0.666E-04 0.24 15.1 T 9 -144.1734574 -0.785676E-08 0.515E-04 0.24 19.5 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.070 sec * total energy : -142.0636750 Eh change -0.1934856E-03 Eh gradient norm : 0.0065338 Eh/α predicted -0.1631931E-03 ( -15.66%) displ. norm : 0.4951264 α lambda -0.2340115E-03 maximum displ.: 0.2434775 α in ANC's #8, #4, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -144.1700897 -0.144170E+03 0.758E-02 0.24 0.0 T 2 -144.1700374 0.522664E-04 0.130E-01 0.24 1.0 T 3 -144.1701051 -0.677051E-04 0.306E-02 0.24 1.0 T 4 -144.1700932 0.118845E-04 0.391E-02 0.23 1.0 T 5 -144.1701062 -0.129225E-04 0.848E-03 0.24 1.2 T 6 -144.1701073 -0.118414E-05 0.281E-03 0.24 3.6 T 7 -144.1701074 -0.202525E-07 0.104E-03 0.24 9.7 T 8 -144.1701074 -0.160199E-07 0.797E-04 0.24 12.6 T 9 -144.1701074 -0.136933E-07 0.390E-04 0.24 25.8 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.060 sec * total energy : -142.0638557 Eh change -0.1807323E-03 Eh gradient norm : 0.0047712 Eh/α predicted -0.1456963E-03 ( -19.39%) displ. norm : 0.3768284 α lambda -0.1775916E-03 maximum displ.: 0.1955156 α in ANC's #8, #4, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -144.1704654 -0.144170E+03 0.684E-02 0.23 0.0 T 2 -144.1703349 0.130560E-03 0.151E-01 0.22 1.0 T 3 -144.1704925 -0.157682E-03 0.258E-02 0.24 1.0 T 4 -144.1704900 0.257427E-05 0.303E-02 0.23 1.0 T 5 -144.1704927 -0.277381E-05 0.109E-02 0.24 1.0 T 6 -144.1704951 -0.239827E-05 0.312E-03 0.24 3.2 T 7 -144.1704952 -0.309359E-07 0.988E-04 0.24 10.2 T 8 -144.1704952 -0.164355E-07 0.526E-04 0.23 19.1 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.059 sec * total energy : -142.0639925 Eh change -0.1367667E-03 Eh gradient norm : 0.0033330 Eh/α predicted -0.1014109E-03 ( -25.85%) displ. norm : 0.3419004 α lambda -0.1464067E-03 maximum displ.: 0.1822360 α in ANC's #8, #4, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -144.1711487 -0.144171E+03 0.590E-02 0.23 0.0 T 2 -144.1710473 0.101370E-03 0.126E-01 0.22 1.0 T 3 -144.1711691 -0.121806E-03 0.247E-02 0.23 1.0 T 4 -144.1711672 0.188705E-05 0.282E-02 0.23 1.0 T 5 -144.1711695 -0.225982E-05 0.102E-02 0.23 1.0 T 6 -144.1711713 -0.186835E-05 0.278E-03 0.23 3.6 T 7 -144.1711714 -0.237098E-07 0.908E-04 0.23 11.1 T 8 -144.1711714 -0.140997E-07 0.410E-04 0.23 24.5 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.073 sec * total energy : -142.0641043 Eh change -0.1117955E-03 Eh gradient norm : 0.0035052 Eh/α predicted -0.8176253E-04 ( -26.86%) displ. norm : 0.3260695 α lambda -0.1239641E-03 maximum displ.: 0.1737942 α in ANC's #8, #4, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -144.1717820 -0.144172E+03 0.527E-02 0.23 0.0 T 2 -144.1716934 0.886149E-04 0.108E-01 0.22 1.0 T 3 -144.1717988 -0.105454E-03 0.249E-02 0.23 1.0 T 4 -144.1717969 0.187803E-05 0.274E-02 0.23 1.0 T 5 -144.1717992 -0.226756E-05 0.979E-03 0.23 1.0 T 6 -144.1718008 -0.162710E-05 0.239E-03 0.23 4.2 T 7 -144.1718009 -0.318933E-07 0.831E-04 0.23 12.1 T 8 -144.1718009 -0.823934E-08 0.413E-04 0.23 24.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.073 sec * total energy : -142.0642003 Eh change -0.9605341E-04 Eh gradient norm : 0.0041638 Eh/α predicted -0.6857667E-04 ( -28.61%) displ. norm : 0.3433869 α lambda -0.1284726E-03 maximum displ.: 0.1794518 α in ANC's #8, #4, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -144.1720965 -0.144172E+03 0.482E-02 0.23 0.0 T 2 -144.1720453 0.512773E-04 0.784E-02 0.22 1.0 T 3 -144.1721045 -0.592482E-04 0.296E-02 0.23 1.0 T 4 -144.1721030 0.155670E-05 0.285E-02 0.22 1.0 T 5 -144.1721073 -0.436758E-05 0.762E-03 0.22 1.3 T 6 -144.1721081 -0.796158E-06 0.208E-03 0.22 4.8 T 7 -144.1721082 -0.375172E-07 0.756E-04 0.22 13.3 T 8 -144.1721082 -0.557421E-08 0.421E-04 0.22 23.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.070 sec * total energy : -142.0642996 Eh change -0.9928726E-04 Eh gradient norm : 0.0041284 Eh/α predicted -0.7181390E-04 ( -27.67%) displ. norm : 0.3642313 α lambda -0.1313199E-03 maximum displ.: 0.1841033 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -144.1721231 -0.144172E+03 0.492E-02 0.22 0.0 T 2 -144.1720722 0.509192E-04 0.730E-02 0.21 1.0 T 3 -144.1721296 -0.573977E-04 0.338E-02 0.22 1.0 T 4 -144.1721235 0.605909E-05 0.298E-02 0.22 1.0 T 5 -144.1721339 -0.104384E-04 0.727E-03 0.22 1.4 T 6 -144.1721346 -0.694111E-06 0.201E-03 0.22 5.0 T 7 -144.1721347 -0.462385E-07 0.801E-04 0.22 12.6 T 8 -144.1721347 -0.106312E-07 0.538E-04 0.22 18.7 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.073 sec * total energy : -142.0643958 Eh change -0.9620616E-04 Eh gradient norm : 0.0034294 Eh/α predicted -0.7437345E-04 ( -22.69%) displ. norm : 0.3280514 α lambda -0.1041976E-03 maximum displ.: 0.1649683 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -144.1719129 -0.144172E+03 0.403E-02 0.22 0.0 T 2 -144.1719038 0.902245E-05 0.412E-02 0.22 1.0 T 3 -144.1719087 -0.487899E-05 0.343E-02 0.22 1.0 T 4 -144.1719136 -0.489770E-05 0.257E-02 0.22 1.0 T 5 -144.1719167 -0.304221E-05 0.467E-03 0.22 2.2 T 6 -144.1719167 -0.919353E-07 0.211E-03 0.22 4.8 T 7 -144.1719168 -0.510176E-07 0.760E-04 0.22 13.2 T 8 -144.1719168 -0.808438E-08 0.504E-04 0.22 19.9 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.060 sec * total energy : -142.0644675 Eh change -0.7162970E-04 Eh gradient norm : 0.0031011 Eh/α predicted -0.5770866E-04 ( -19.43%) displ. norm : 0.2423030 α lambda -0.7032364E-04 maximum displ.: 0.1192582 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -144.1719836 -0.144172E+03 0.301E-02 0.22 0.0 T 2 -144.1719819 0.168886E-05 0.294E-02 0.22 1.0 T 3 -144.1719832 -0.137702E-05 0.224E-02 0.22 1.0 T 4 -144.1719834 -0.138694E-06 0.180E-02 0.22 1.0 T 5 -144.1719853 -0.190232E-05 0.327E-03 0.22 3.1 T 6 -144.1719854 -0.892547E-07 0.168E-03 0.22 6.0 T 7 -144.1719854 -0.205561E-07 0.551E-04 0.22 18.2 T 8 -144.1719854 -0.431410E-08 0.325E-04 0.22 31.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.058 sec * total energy : -142.0645174 Eh change -0.4997606E-04 Eh gradient norm : 0.0028172 Eh/α predicted -0.3722990E-04 ( -25.50%) displ. norm : 0.1945719 α lambda -0.5567315E-04 maximum displ.: 0.0908105 α in ANC's #4, #8, #5, ... * RMSD in coord.: 0.7406935 α energy gain -0.3599619E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0045094913186062E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010168 0.010192 0.010306 0.010412 0.010440 0.010557 0.010684 0.010863 0.011085 0.011104 0.011183 Highest eigenvalues 2.145250 2.154892 2.156953 2.246195 2.248531 2.249362 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -144.1726388 -0.144173E+03 0.230E-02 0.22 0.0 T 2 -144.1726375 0.122034E-05 0.226E-02 0.22 1.0 T 3 -144.1726388 -0.121077E-05 0.166E-02 0.22 1.0 T 4 -144.1726388 -0.525636E-07 0.146E-02 0.22 1.0 T 5 -144.1726399 -0.108975E-05 0.266E-03 0.22 3.8 T 6 -144.1726400 -0.773684E-07 0.140E-03 0.22 7.2 T 7 -144.1726400 -0.312872E-07 0.390E-04 0.22 25.8 T 8 -144.1726400 -0.191065E-08 0.191E-04 0.22 52.5 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.061 sec * total energy : -142.0645584 Eh change -0.4093621E-04 Eh gradient norm : 0.0023545 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0308362 α lambda -0.1873729E-04 maximum displ.: 0.0116101 α in ANC's #5, #7, #14, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -144.1730518 -0.144173E+03 0.613E-03 0.22 0.0 T 2 -144.1730511 0.746970E-06 0.102E-02 0.22 1.0 T 3 -144.1730520 -0.947191E-06 0.379E-03 0.22 2.6 T 4 -144.1730520 -0.279149E-07 0.314E-03 0.22 3.2 T 5 -144.1730521 -0.281946E-07 0.127E-03 0.22 7.9 T 6 -144.1730521 -0.584859E-08 0.664E-04 0.22 15.1 T 7 -144.1730521 -0.100416E-07 0.170E-04 0.22 59.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.065 sec * total energy : -142.0645754 Eh change -0.1697531E-04 Eh gradient norm : 0.0012928 Eh/α predicted -0.9876519E-05 ( -41.82%) displ. norm : 0.1736099 α lambda -0.5072101E-04 maximum displ.: 0.0706065 α in ANC's #5, #7, #14, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -144.1739360 -0.144174E+03 0.317E-02 0.22 0.0 T 2 -144.1739096 0.263750E-04 0.564E-02 0.23 1.0 T 3 -144.1739424 -0.327918E-04 0.191E-02 0.22 1.0 T 4 -144.1739428 -0.459566E-06 0.154E-02 0.22 1.0 T 5 -144.1739437 -0.857939E-06 0.597E-03 0.22 1.7 T 6 -144.1739438 -0.129564E-06 0.331E-03 0.22 3.0 T 7 -144.1739441 -0.260110E-06 0.956E-04 0.22 10.5 T 8 -144.1739441 -0.181582E-07 0.542E-04 0.22 18.5 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.071 sec * total energy : -142.0646073 Eh change -0.3195915E-04 Eh gradient norm : 0.0031287 Eh/α predicted -0.2570042E-04 ( -19.58%) displ. norm : 0.0234381 α lambda -0.1006778E-04 maximum displ.: 0.0114207 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -144.1737694 -0.144174E+03 0.397E-03 0.22 0.0 T 2 -144.1737693 0.128677E-06 0.612E-03 0.22 1.6 T 3 -144.1737694 -0.173280E-06 0.217E-03 0.22 4.6 T 4 -144.1737694 0.351198E-07 0.219E-03 0.22 4.6 T 5 -144.1737694 -0.548914E-07 0.596E-04 0.22 16.9 T 6 -144.1737695 -0.439994E-08 0.237E-04 0.22 42.4 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.071 sec * total energy : -142.0646182 Eh change -0.1090531E-04 Eh gradient norm : 0.0022655 Eh/α predicted -0.6074239E-05 ( -44.30%) displ. norm : 0.1291002 α lambda -0.4421041E-04 maximum displ.: 0.0624337 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -144.1731189 -0.144173E+03 0.196E-02 0.22 0.0 T 2 -144.1731129 0.597695E-05 0.328E-02 0.22 1.0 T 3 -144.1731200 -0.716040E-05 0.111E-02 0.22 1.0 T 4 -144.1731201 -0.788380E-07 0.963E-03 0.22 1.0 T 5 -144.1731206 -0.448768E-06 0.235E-03 0.22 4.3 T 6 -144.1731207 -0.821027E-07 0.113E-03 0.22 8.9 T 7 -144.1731207 -0.723256E-08 0.467E-04 0.22 21.5 T 8 -144.1731207 -0.119397E-08 0.160E-04 0.22 62.9 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.065 sec * total energy : -142.0646465 Eh change -0.2831204E-04 Eh gradient norm : 0.0010660 Eh/α predicted -0.2247555E-04 ( -20.61%) displ. norm : 0.1532005 α lambda -0.1432770E-04 maximum displ.: 0.0756446 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -144.1727839 -0.144173E+03 0.209E-02 0.22 0.0 T 2 -144.1727751 0.880677E-05 0.351E-02 0.23 1.0 T 3 -144.1727853 -0.102388E-04 0.124E-02 0.22 1.0 T 4 -144.1727851 0.156846E-06 0.101E-02 0.22 1.0 T 5 -144.1727859 -0.759624E-06 0.234E-03 0.22 4.3 T 6 -144.1727860 -0.566765E-07 0.111E-03 0.22 9.0 T 7 -144.1727860 -0.122457E-07 0.554E-04 0.22 18.1 T 8 -144.1727860 -0.483112E-09 0.277E-04 0.22 36.3 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.070 sec * total energy : -142.0646615 Eh change -0.1501455E-04 Eh gradient norm : 0.0020735 Eh/α predicted -0.7238888E-05 ( -51.79%) displ. norm : 0.0877094 α lambda -0.1323335E-04 maximum displ.: 0.0441609 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -144.1729900 -0.144173E+03 0.117E-02 0.22 0.0 T 2 -144.1729874 0.260176E-05 0.183E-02 0.22 1.0 T 3 -144.1729904 -0.299385E-05 0.749E-03 0.22 1.3 T 4 -144.1729902 0.236740E-06 0.684E-03 0.22 1.5 T 5 -144.1729906 -0.441734E-06 0.132E-03 0.22 7.6 T 6 -144.1729906 -0.197659E-07 0.645E-04 0.22 15.6 T 7 -144.1729906 -0.641501E-08 0.253E-04 0.22 39.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.064 sec * total energy : -142.0646731 Eh change -0.1151925E-04 Eh gradient norm : 0.0015599 Eh/α predicted -0.6673399E-05 ( -42.07%) displ. norm : 0.2264444 α lambda -0.2213311E-04 maximum displ.: 0.1157099 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -144.1734407 -0.144173E+03 0.301E-02 0.22 0.0 T 2 -144.1734289 0.117652E-04 0.410E-02 0.23 1.0 T 3 -144.1734418 -0.129536E-04 0.213E-02 0.22 1.0 T 4 -144.1734407 0.113000E-05 0.188E-02 0.22 1.0 T 5 -144.1734437 -0.300587E-05 0.292E-03 0.22 3.4 T 6 -144.1734439 -0.185093E-06 0.162E-03 0.22 6.2 T 7 -144.1734439 -0.442383E-07 0.669E-04 0.22 15.0 T 8 -144.1734440 -0.650553E-08 0.299E-04 0.22 33.7 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.062 sec * total energy : -142.0646950 Eh change -0.2192243E-04 Eh gradient norm : 0.0008726 Eh/α predicted -0.1132009E-04 ( -48.36%) displ. norm : 0.1334265 α lambda -0.9966532E-05 maximum displ.: 0.0729544 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -144.1735195 -0.144174E+03 0.178E-02 0.22 0.0 T 2 -144.1735179 0.157495E-05 0.195E-02 0.22 1.0 T 3 -144.1735191 -0.122114E-05 0.143E-02 0.22 1.0 T 4 -144.1735196 -0.476605E-06 0.949E-03 0.22 1.1 T 5 -144.1735201 -0.534341E-06 0.176E-03 0.22 5.7 T 6 -144.1735202 -0.459943E-07 0.791E-04 0.22 12.7 T 7 -144.1735202 -0.481546E-08 0.451E-04 0.22 22.3 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.071 sec * total energy : -142.0647076 Eh change -0.1262693E-04 Eh gradient norm : 0.0009064 Eh/α predicted -0.5027166E-05 ( -60.19%) displ. norm : 0.1633284 α lambda -0.1567654E-04 maximum displ.: 0.0919054 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -144.1736727 -0.144174E+03 0.228E-02 0.22 0.0 T 2 -144.1736723 0.344653E-06 0.182E-02 0.22 1.0 T 3 -144.1736720 0.348095E-06 0.174E-02 0.22 1.0 T 4 -144.1736729 -0.856391E-06 0.972E-03 0.22 1.0 T 5 -144.1736734 -0.544281E-06 0.251E-03 0.22 4.0 T 6 -144.1736735 -0.586733E-07 0.107E-03 0.22 9.4 T 7 -144.1736735 -0.559473E-08 0.397E-04 0.22 25.3 T 8 -144.1736735 -0.117970E-08 0.193E-04 0.22 52.2 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.064 sec * total energy : -142.0647271 Eh change -0.1947676E-04 Eh gradient norm : 0.0008470 Eh/α predicted -0.7934030E-05 ( -59.26%) displ. norm : 0.2366879 α lambda -0.2073996E-04 maximum displ.: 0.1336780 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -144.1733002 -0.144173E+03 0.334E-02 0.22 0.0 T 2 -144.1732991 0.107454E-05 0.271E-02 0.22 1.0 T 3 -144.1732986 0.514785E-06 0.242E-02 0.22 1.0 T 4 -144.1732994 -0.757579E-06 0.190E-02 0.22 1.0 T 5 -144.1733017 -0.236445E-05 0.324E-03 0.22 3.1 T 6 -144.1733018 -0.885901E-07 0.141E-03 0.22 7.1 T 7 -144.1733018 -0.876838E-08 0.518E-04 0.22 19.4 T 8 -144.1733018 -0.231606E-08 0.310E-04 0.22 32.5 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.073 sec * total energy : -142.0647504 Eh change -0.2328453E-04 Eh gradient norm : 0.0009381 Eh/α predicted -0.1062967E-04 ( -54.35%) displ. norm : 0.2306137 α lambda -0.1638208E-04 maximum displ.: 0.1317708 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -144.1731204 -0.144173E+03 0.324E-02 0.22 0.0 T 2 -144.1731182 0.220491E-05 0.284E-02 0.22 1.0 T 3 -144.1731183 -0.105046E-06 0.250E-02 0.22 1.0 T 4 -144.1731196 -0.131164E-05 0.203E-02 0.22 1.0 T 5 -144.1731219 -0.228107E-05 0.366E-03 0.22 2.7 T 6 -144.1731220 -0.137845E-06 0.102E-03 0.22 9.8 T 7 -144.1731220 -0.150558E-08 0.492E-04 0.22 20.4 T 8 -144.1731220 -0.454381E-08 0.203E-04 0.22 49.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.062 sec * total energy : -142.0647690 Eh change -0.1865843E-04 Eh gradient norm : 0.0009220 Eh/α predicted -0.8389362E-05 ( -55.04%) displ. norm : 0.2003735 α lambda -0.1375704E-04 maximum displ.: 0.1159112 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -144.1734540 -0.144173E+03 0.275E-02 0.22 0.0 T 2 -144.1734526 0.135470E-05 0.245E-02 0.22 1.0 T 3 -144.1734532 -0.624950E-06 0.199E-02 0.22 1.0 T 4 -144.1734538 -0.533248E-06 0.149E-02 0.22 1.0 T 5 -144.1734551 -0.131277E-05 0.295E-03 0.22 3.4 T 6 -144.1734552 -0.974052E-07 0.881E-04 0.22 11.4 T 7 -144.1734552 -0.101136E-08 0.403E-04 0.22 24.9 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.071 sec * total energy : -142.0647843 Eh change -0.1529912E-04 Eh gradient norm : 0.0006523 Eh/α predicted -0.7002148E-05 ( -54.23%) displ. norm : 0.1582308 α lambda -0.1077043E-04 maximum displ.: 0.0922182 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -144.1736673 -0.144174E+03 0.208E-02 0.22 0.0 T 2 -144.1736665 0.775418E-06 0.190E-02 0.22 1.0 T 3 -144.1736669 -0.444141E-06 0.155E-02 0.22 1.0 T 4 -144.1736670 -0.656595E-07 0.117E-02 0.22 1.0 T 5 -144.1736680 -0.965897E-06 0.197E-03 0.22 5.1 T 6 -144.1736680 -0.393626E-07 0.859E-04 0.22 11.7 T 7 -144.1736680 -0.323493E-08 0.365E-04 0.22 27.6 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.065 sec * total energy : -142.0647955 Eh change -0.1118300E-04 Eh gradient norm : 0.0004465 Eh/α predicted -0.5448203E-05 ( -51.28%) displ. norm : 0.0966924 α lambda -0.6042701E-05 maximum displ.: 0.0558627 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -144.1738213 -0.144174E+03 0.131E-02 0.22 0.0 T 2 -144.1738208 0.454938E-06 0.143E-02 0.22 1.0 T 3 -144.1738214 -0.617755E-06 0.777E-03 0.22 1.3 T 4 -144.1738214 0.175179E-07 0.595E-03 0.22 1.7 T 5 -144.1738216 -0.192792E-06 0.965E-04 0.22 10.4 T 6 -144.1738216 -0.684452E-08 0.709E-04 0.22 14.2 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.070 sec * total energy : -142.0648009 Eh change -0.5418666E-05 Eh gradient norm : 0.0005075 Eh/α predicted -0.3034805E-05 ( -43.99%) displ. norm : 0.0437564 α lambda -0.2823098E-05 maximum displ.: 0.0236325 α in ANC's #2, #5, #24, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -144.1738660 -0.144174E+03 0.644E-03 0.22 0.0 T 2 -144.1738652 0.750765E-06 0.110E-02 0.22 1.0 T 3 -144.1738661 -0.880536E-06 0.355E-03 0.22 2.8 T 4 -144.1738661 0.653560E-08 0.395E-03 0.22 2.5 T 5 -144.1738662 -0.430401E-07 0.745E-04 0.22 13.5 T 6 -144.1738662 -0.117064E-07 0.223E-04 0.22 45.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.070 sec * total energy : -142.0648037 Eh change -0.2766257E-05 Eh gradient norm : 0.0004014 Eh/α predicted -0.1413946E-05 ( -48.89%) displ. norm : 0.0290568 α lambda -0.1730280E-05 maximum displ.: 0.0126445 α in ANC's #2, #24, #11, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 58 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0314102 Eh -19.7102 kcal/mol total RMSD : 1.3547160 a0 0.7169 Å total power (kW/mol): -1.4218544 (step) -6.0837 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.555 sec optimizer setup ... 0 min, 0.001 sec ( 0.008%) model hessian ... 0 min, 0.433 sec ( 3.192%) ANC generation ... 0 min, 0.038 sec ( 0.283%) coordinate transformation ... 0 min, 0.007 sec ( 0.049%) single point calculation ... 0 min, 12.938 sec ( 95.443%) optimization log ... 0 min, 0.025 sec ( 0.187%) hessian update ... 0 min, 0.007 sec ( 0.048%) rational function ... 0 min, 0.017 sec ( 0.127%) ================ final structure: ================ 99 xtb: 6.5.1 (b24c23e) N -2.67021561747547 1.99845977156521 4.30858270168683 Mo -3.47129863738305 3.60953442863910 4.90304996511706 N -4.18675454933181 3.04365916771189 6.59432083491747 C -3.37704521177077 3.06226482853812 7.79347892863986 C -2.04658999430600 2.35039219872644 7.51382144537458 N -1.40852835827784 2.96538963898661 6.36211410994552 C -0.64088468455747 2.05446808076634 5.52859060561417 C -1.59383044955269 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-9.84238862659682 6.78056739767103 3.02196114269441 C -9.66648217881827 6.60242512054796 1.67430694284358 C -8.39014738779349 6.36673754070953 1.15511548901412 C -7.29649417018529 6.31474309822929 1.98157875774937 C -7.43511973031302 6.49628366366098 3.36942572315002 C -5.54937241908129 2.62423968721465 6.80867570168765 C -6.43946635185090 3.80856251507052 7.22237541262502 C -7.92194226290947 3.57254079477532 6.94548039383824 C -8.29072041246126 3.57711964432552 5.48941708866634 N -7.33044210840307 3.49646300274000 4.59088181147827 C -7.68319426861632 3.44838052811138 3.29679358180116 N -8.88281771475136 3.47279361960036 2.80555696564842 C -9.90141746542257 3.58345627546242 3.68907615091852 C -11.22391594547633 3.62855468812068 3.20726079894630 C -12.26607678438491 3.72940313760243 4.08619835473171 C -12.02940384143114 3.78371918759002 5.46931064363677 C -10.75548025478509 3.73550179551531 5.96493807774642 C -9.65572845753416 3.63653634849107 5.08894916944497 H -3.71030773334811 1.41313278028228 2.56470647424857 H -4.56075021506005 2.41288602748237 3.83263003378588 H -4.47997200094774 0.31115048230448 5.31990309687646 H -3.85820608061910 -0.61200157802421 3.92889986373838 H -6.34532466460837 -0.81508354863384 4.19329731309477 H -6.49362747067937 0.93905593611092 3.98362690517712 H -6.30105291702183 1.89277673909163 -0.31320410502111 H -5.90160724891169 -2.42740408591296 -1.66999162540897 H -5.53968057110977 -4.59317346139547 -0.51274563756592 H -5.34604422544579 -4.66834600278339 1.93746014154531 H -5.52480906373504 -2.62391887461739 3.27113087084478 H -4.29598614548564 6.00918496934626 6.59766428684979 H -2.82679229164293 7.01952652047895 6.60122011138630 H -3.12958661805097 7.37092064041552 4.13515225067119 H -4.46857202516473 7.99763461411755 5.10851785091314 H -4.82042313245117 6.36821185250012 2.90278882464724 H -4.70104614244347 5.09102030973697 4.20686093992759 H -8.05947010853311 7.02362433754386 7.04700428678533 H -10.81586928729184 6.96179323273856 3.45067749578599 H -10.51461542504480 6.64267277265597 1.00746034198702 H -8.26848893787023 6.22372161274194 0.09191947712502 H -6.32392984183185 6.13053694923207 1.55117487297250 H -5.60682563834700 1.83701798230436 7.57313338848231 H -5.94471173964880 2.22805357394289 5.86981141243805 H -6.30726850068144 4.01902154330912 8.28486540608261 H -6.12303970151110 4.68915465796914 6.65493643077871 H -8.23849310522835 2.61462775975873 7.37075227872339 H -8.49985048442190 4.35577174997561 7.43990725897359 H -6.86846254325700 3.34371597605545 2.58984484136464 H -11.37480963364954 3.58521513794288 2.14019485863413 H -13.28163584873843 3.76993812370288 3.72158248724149 H -12.86763444853903 3.86473289853950 6.14478990181339 H -10.59135376956824 3.77704620716410 7.02991840735894 N -2.56491042034691 4.33156404781610 2.66353487529922 H -2.34580898705453 5.32766088159927 2.62582369330392 H -3.21113427494956 4.14471937256192 1.89518887953340 H -1.70110723159871 3.83283994687232 2.44342528590196 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.8949 N1-C8=1.4325 N1-C24=1.4175 Mo2-N1=1.8949 Mo2-N3=1.9216 Mo2-N6=2.6075 Mo2-N11=1.8946 Mo2-C24=2.4589 Mo2-H64=1.9403 Mo2-H79=2.0474 Mo2-N96=2.5216 N3-Mo2=1.9216 N3-C4=1.4471 N3-C50=1.4417 C4-N3=1.4471 C4-C5=1.5346 C4-H20=1.0953 C4-H21=1.1003 C5-C4=1.5346 C5-N6=1.4532 C5-H22=1.0915 C5-H23=1.0975 N6-Mo2=2.6075 N6-C5=1.4532 N6-C7=1.4539 N6-C9=1.4523 C7-N6=1.4539 C7-C8=1.5355 C7-H14=1.0919 C7-H15=1.0979 C8-N1=1.4325 C8-C7=1.5355 C8-H12=1.0994 C8-H13=1.1005 C9-N6=1.4523 C9-C10=1.5434 C9-H18=1.0913 C9-H19=1.0943 C10-C9=1.5434 C10-N11=1.4399 C10-H16=1.0950 C10-H17=1.0991 N11-Mo2=1.8946 N11-C10=1.4399 N11-C37=1.4432 H12-C8=1.0994 H13-C8=1.1005 H14-C7=1.0919 H15-C7=1.0979 H16-C10=1.0950 H17-C10=1.0991 H18-C9=1.0913 H19-C9=1.0943 H20-C4=1.0953 H21-C4=1.1003 H22-C5=1.0915 H23-C5=1.0975 C24-N1=1.4175 C24-Mo2=2.4589 C24-C25=1.5307 C24-H63=1.1053 C24-H64=1.1630 C25-C24=1.5307 C25-C26=1.5368 C25-H65=1.0934 C25-H66=1.0929 C26-C25=1.5368 C26-C27=1.5012 C26-H67=1.0892 C26-H68=1.0927 C27-C26=1.5012 C27-N28=1.3177 C27-C36=1.4197 N28-C27=1.3177 N28-C29=1.3382 C29-N28=1.3382 C29-N30=1.2995 C29-H69=1.0838 N30-C29=1.2995 N30-C31=1.3524 C31-N30=1.3524 C31-C32=1.4088 C31-C36=1.4254 C32-C31=1.4088 C32-C33=1.3679 C32-H70=1.0785 C33-C32=1.3679 C33-C34=1.4047 C33-H71=1.0796 C34-C33=1.4047 C34-C35=1.3680 C34-H72=1.0796 C35-C34=1.3680 C35-C36=1.4104 C35-H73=1.0784 C36-C27=1.4197 C36-C31=1.4254 C36-C35=1.4104 C37-N11=1.4432 C37-C38=1.5372 C37-H74=1.0997 C37-H75=1.0967 C38-C37=1.5372 C38-C39=1.5323 C38-H76=1.0935 C38-H77=1.0905 C39-C38=1.5323 C39-C40=1.4774 C39-H78=1.0878 C39-H79=1.1973 C40-C39=1.4774 C40-N41=1.3321 C40-C49=1.4269 N41-C40=1.3321 N41-C42=1.3271 C42-N41=1.3271 C42-N43=1.3057 C42-H80=1.0849 N43-C42=1.3057 N43-C44=1.3561 C44-N43=1.3561 C44-C45=1.4051 C44-C49=1.4248 C45-C44=1.4051 C45-C46=1.3707 C45-H81=1.0790 C46-C45=1.3707 C46-C47=1.3979 C46-H82=1.0796 C47-C46=1.3979 C47-C48=1.3718 C47-H83=1.0796 C48-C47=1.3718 C48-C49=1.4065 C48-H84=1.0794 C49-C40=1.4269 C49-C44=1.4248 C49-C48=1.4065 C50-N3=1.4417 C50-C51=1.5382 C50-H85=1.0988 C50-H86=1.0930 C51-C50=1.5382 C51-C52=1.5265 C51-H87=1.0912 C51-H88=1.0943 C52-C51=1.5265 C52-C53=1.5020 C52-H89=1.0948 C52-H90=1.0917 C53-C52=1.5020 C53-N54=1.3176 C53-C62=1.4238 N54-C53=1.3176 N54-C55=1.3422 C55-N54=1.3422 C55-N56=1.2965 C55-H91=1.0838 N56-C55=1.2965 N56-C57=1.3529 C57-N56=1.3529 C57-C58=1.4083 C57-C62=1.4223 C58-C57=1.4083 C58-C59=1.3670 C58-H92=1.0786 C59-C58=1.3670 C59-C60=1.4043 C59-H93=1.0798 C60-C59=1.4043 C60-C61=1.3678 C60-H94=1.0796 C61-C60=1.3678 C61-C62=1.4095 C61-H95=1.0784 C62-C53=1.4238 C62-C57=1.4223 C62-C61=1.4095 H63-C24=1.1053 H64-Mo2=1.9403 H64-C24=1.1630 H65-C25=1.0934 H66-C25=1.0929 H67-C26=1.0892 H68-C26=1.0927 H69-C29=1.0838 H70-C32=1.0785 H71-C33=1.0796 H72-C34=1.0796 H73-C35=1.0784 H74-C37=1.0997 H75-C37=1.0967 H76-C38=1.0935 H77-C38=1.0905 H78-C39=1.0878 H79-Mo2=2.0474 H79-C39=1.1973 H80-C42=1.0849 H81-C45=1.0790 H82-C46=1.0796 H83-C47=1.0796 H84-C48=1.0794 H85-C50=1.0988 H86-C50=1.0930 H87-C51=1.0912 H88-C51=1.0943 H89-C52=1.0948 H90-C52=1.0917 H91-C55=1.0838 H92-C58=1.0786 H93-C59=1.0798 H94-C60=1.0796 H95-C61=1.0784 N96-Mo2=2.5216 N96-H97=1.0206 N96-H98=1.0212 N96-H99=1.0214 H97-N96=1.0206 H98-N96=1.0212 H99-N96=1.0214 C H Rav=1.0938 sigma=0.0205 Rmin=1.0784 Rmax=1.1973 45 C C Rav=1.4457 sigma=0.0632 Rmin=1.3670 Rmax=1.5434 33 N H Rav=1.0211 sigma=0.0004 Rmin=1.0206 Rmax=1.0214 3 N C Rav=1.3771 sigma=0.0590 Rmin=1.2965 Rmax=1.4539 21 Mo H Rav=1.9938 sigma=0.0536 Rmin=1.9403 Rmax=2.0474 2 Mo C Rav=2.4589 sigma=0.0000 Rmin=2.4589 Rmax=2.4589 1 Mo N Rav=2.1680 sigma=0.3250 Rmin=1.8946 Rmax=2.6075 5 selected bond angles (degree) -------------------- C8-N1-Mo2=136.65 C24-N1-Mo2= 94.76 C24-N1-C8=123.64 N3-Mo2-N1=100.55 N6-Mo2-N1= 68.35 N6-Mo2-N3= 74.29 N11-Mo2-N1=129.74 N11-Mo2-N3= 95.06 N11-Mo2-N6= 70.66 C24-Mo2-N1= 35.06 C24-Mo2-N3= 98.08 C24-Mo2-N6=100.99 C24-Mo2-N11=161.87 H64-Mo2-N1= 62.61 H64-Mo2-N3= 95.44 H64-Mo2-N6=126.91 H64-Mo2-N11=161.60 H64-Mo2-C24= 27.57 H79-Mo2-N1=139.68 H79-Mo2-N3=106.78 H79-Mo2-N6=147.59 H79-Mo2-N11= 77.02 H79-Mo2-C24=110.70 H79-Mo2-H64= 85.49 N96-Mo2-N1= 79.21 N96-Mo2-N3=179.01 N96-Mo2-N6=106.46 N96-Mo2-N11= 85.80 N96-Mo2-C24= 81.17 N96-Mo2-H64= 83.60 N96-Mo2-H79= 72.94 C4-N3-Mo2=121.15 C50-N3-Mo2=124.64 C50-N3-C4=114.17 C5-C4-N3=109.16 H20-C4-N3=111.36 H20-C4-C5=108.83 H21-C4-N3=109.97 H21-C4-C5=109.56 H21-C4-H20=107.95 N6-C5-C4=109.19 H22-C5-C4=108.46 H22-C5-N6=109.01 H23-C5-C4=110.15 H23-C5-N6=111.54 H23-C5-H22=108.42 C5-N6-Mo2=101.58 C7-N6-Mo2=104.58 C7-N6-C5=114.90 C9-N6-Mo2=105.48 C9-N6-C5=113.81 C9-N6-C7=114.59 C8-C7-N6=109.77 H14-C7-N6=107.73 H14-C7-C8=108.83 H15-C7-N6=111.78 H15-C7-C8=110.06 H15-C7-H14=108.59 C7-C8-N1=105.83 H12-C8-N1=112.00 H12-C8-C7=109.89 H13-C8-N1=111.12 H13-C8-C7=110.50 H13-C8-H12=107.54 C10-C9-N6=108.80 H18-C9-N6=109.37 H18-C9-C10=108.45 H19-C9-N6=111.73 H19-C9-C10=110.08 H19-C9-H18=108.35 N11-C10-C9=107.79 H16-C10-C9=109.59 H16-C10-N11=112.52 H17-C10-C9=108.53 H17-C10-N11=110.14 H17-C10-H16=108.21 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=295.13 N3-Mo2-N1-C24= 89.05 N6-Mo2-N1-C8= 3.40 N6-Mo2-N1-C24=157.32 N11-Mo2-N1-C8= 40.90 N11-Mo2-N1-C24=194.82 C24-Mo2-N1-C8=206.08 H64-Mo2-N1-C8=204.43 H64-Mo2-N1-C24=358.35 H79-Mo2-N1-C8=162.80 H79-Mo2-N1-C24=316.72 N96-Mo2-N1-C8=116.11 N96-Mo2-N1-C24=270.03 C4-N3-Mo2-N1= 85.88 C4-N3-Mo2-N6= 22.13 C4-N3-Mo2-N11=313.86 C4-N3-Mo2-C24=121.35 C4-N3-Mo2-H64=148.99 C4-N3-Mo2-H79=235.91 C4-N3-Mo2-N96=162.14 C50-N3-Mo2-N1=263.27 C50-N3-Mo2-N6=199.52 C50-N3-Mo2-N11=131.25 C50-N3-Mo2-C24=298.73 C50-N3-Mo2-H64=326.38 C50-N3-Mo2-H79= 53.30 C50-N3-Mo2-N96=339.53 C5-C4-N3-Mo2=309.69 C5-C4-N3-C50=132.05 H20-C4-N3-Mo2=189.52 H20-C4-N3-C50= 11.87 H21-C4-N3-Mo2= 69.91 H21-C4-N3-C50=252.26 N6-C5-C4-N3= 54.86 N6-C5-C4-H20=176.58 N6-C5-C4-H21=294.39 H22-C5-C4-N3=296.18 H22-C5-C4-H20= 57.90 H22-C5-C4-H21=175.71 H23-C5-C4-N3=177.67 H23-C5-C4-H20=299.39 H23-C5-C4-H21= 57.20 C5-N6-Mo2-N1=260.62 C5-N6-Mo2-N3= 9.06 C5-N6-Mo2-N11=110.35 C5-N6-Mo2-C24=273.66 C5-N6-Mo2-H64=284.10 C5-N6-Mo2-H79=105.76 C5-N6-Mo2-N96=189.72 C7-N6-Mo2-N1= 20.44 C7-N6-Mo2-N3=128.88 C7-N6-Mo2-N11=230.18 C7-N6-Mo2-C24= 33.48 C7-N6-Mo2-H64= 43.92 C7-N6-Mo2-H79=225.58 C7-N6-Mo2-N96=309.54 C9-N6-Mo2-N1=141.65 C9-N6-Mo2-N3=250.09 C9-N6-Mo2-N11=351.39 C9-N6-Mo2-C24=154.69 C9-N6-Mo2-H64=165.13 C9-N6-Mo2-H79=346.79 C9-N6-Mo2-N96= 70.75 Mo2-N6-C5-C4=325.72 Mo2-N6-C5-H22= 84.05 Mo2-N6-C5-H23=203.74 C7-N6-C5-C4=213.49 C7-N6-C5-H22=331.82 C7-N6-C5-H23= 91.52 C9-N6-C5-C4= 78.56 C9-N6-C5-H22=196.89 C9-N6-C5-H23=316.59 C8-C7-N6-Mo2=322.42 C8-C7-N6-C5= 72.86 C8-C7-N6-C9=207.43 H14-C7-N6-Mo2= 80.78 H14-C7-N6-C5=191.22 H14-C7-N6-C9=325.79 H15-C7-N6-Mo2=200.00 H15-C7-N6-C5=310.44 H15-C7-N6-C9= 85.01 C7-C8-N1-Mo2=334.94 C7-C8-N1-C24=186.70 H12-C8-N1-Mo2=215.21 H12-C8-N1-C24= 66.97 H13-C8-N1-Mo2= 94.92 H13-C8-N1-C24=306.67 N1-C8-C7-N6= 40.36 N1-C8-C7-H14=282.68 N1-C8-C7-H15=163.79 H12-C8-C7-N6=161.46 H12-C8-C7-H14= 43.79 H12-C8-C7-H15=284.89 H13-C8-C7-N6=279.97 H13-C8-C7-H14=162.30 H13-C8-C7-H15= 43.40 C10-C9-N6-Mo2=342.51 C10-C9-N6-C5=232.04 C10-C9-N6-C7= 96.97 H18-C9-N6-Mo2=100.81 H18-C9-N6-C5=350.34 H18-C9-N6-C7=215.27 H19-C9-N6-Mo2=220.77 H19-C9-N6-C5=110.29 H19-C9-N6-C7=335.22 N11-C10-C9-N6= 45.07 N11-C10-C9-H18=286.19 N11-C10-C9-H19=167.81 H16-C10-C9-N6=167.82 H16-C10-C9-H18= 48.95 H16-C10-C9-H19=290.57 H17-C10-C9-N6=285.80 H17-C10-C9-H18=166.93 H17-C10-C9-H19= 48.55 CMA Distance (Angstroems) --------------------------- R(CMA): 3.8588 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 258 : : # atomic orbitals 257 : : # shells 151 : : # electrons 264 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -144.1738662 -0.144174E+03 0.141E-04 0.22 0.0 T 2 -144.1738662 0.286036E-09 0.308E-04 0.22 32.6 T 3 -144.1738662 -0.510369E-09 0.501E-05 0.22 200.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7047558 -19.1774 ... ... ... ... 127 2.0000 -0.3912861 -10.6474 128 2.0000 -0.3878007 -10.5526 129 2.0000 -0.3867265 -10.5234 130 2.0000 -0.3759698 -10.2307 131 2.0000 -0.3745262 -10.1914 132 1.0000 -0.3374598 -9.1827 133 0.9867 -0.3180009 -8.6532 (HOMO) 134 0.0131 -0.3098065 -8.4303 (LUMO) 135 0.0002 -0.3056009 -8.3158 136 -0.2928078 -7.9677 137 -0.2733808 -7.4391 138 -0.2728602 -7.4249 ... ... ... 257 1.9648946 53.4675 ------------------------------------------------------------- HL-Gap 0.0081945 Eh 0.2230 eV Fermi-level -0.3349044 Eh -9.1132 eV transition dipole moment (au) for excitation: 132 133 X Y Z 0.0628 0.1572 0.0138 total (au/Debye): 0.170 0.432 dE (eV) : 0.530 oscillator strength : 0.52919E-03 SCC (total) 0 d, 0 h, 0 min, 0.202 sec SCC setup ... 0 min, 0.003 sec ( 1.529%) Dispersion ... 0 min, 0.003 sec ( 1.486%) classical contributions ... 0 min, 0.000 sec ( 0.134%) integral evaluation ... 0 min, 0.015 sec ( 7.591%) iterations ... 0 min, 0.049 sec ( 24.170%) molecular gradient ... 0 min, 0.070 sec ( 34.497%) printout ... 0 min, 0.062 sec ( 30.563%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.064803698594 Eh :: :: total w/o Gsasa/hb -142.023194051452 Eh :: :: gradient norm 0.000401357402 Eh/a0 :: :: HOMO-LUMO gap 0.222982785387 eV :: ::.................................................:: :: SCC energy -144.173866174772 Eh :: :: -> isotropic ES 0.174863399446 Eh :: :: -> anisotropic ES 0.002918121352 Eh :: :: -> anisotropic XC 0.105306096553 Eh :: :: -> dispersion -0.150390846532 Eh :: :: -> Gsolv -0.095587660345 Eh :: :: -> Gelec -0.053978013203 Eh :: :: -> Gsasa -0.046133527013 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.101118215042 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000738 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00040 estimated CPU time 59.55 min estimated wall time 4.97 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 8.52 13.27 20.33 23.24 24.94 33.15 eigval : 36.51 47.91 50.86 57.68 62.26 64.78 eigval : 70.60 82.23 87.88 94.17 100.86 107.88 eigval : 111.72 116.74 125.53 139.45 144.00 147.49 eigval : 156.97 160.00 162.53 169.38 171.69 183.16 eigval : 194.09 196.47 200.88 212.13 221.34 224.45 eigval : 235.28 237.75 248.09 259.98 265.46 270.56 eigval : 287.91 294.44 307.72 317.71 331.71 342.96 eigval : 353.25 357.05 378.71 386.51 392.31 400.82 eigval : 419.05 422.84 426.05 427.58 435.45 436.30 eigval : 437.77 444.72 451.37 461.16 475.33 487.07 eigval : 492.24 494.33 500.09 502.22 511.49 517.86 eigval : 527.82 528.66 534.15 541.67 548.54 566.41 eigval : 575.63 577.35 584.03 587.69 614.46 625.39 eigval : 626.96 639.45 657.06 718.91 723.19 730.56 eigval : 748.37 750.81 759.26 764.67 765.42 769.12 eigval : 780.29 804.51 804.76 806.54 808.04 834.50 eigval : 843.17 858.22 860.46 866.66 873.85 875.39 eigval : 876.07 878.69 884.13 887.52 894.23 897.84 eigval : 898.00 899.25 903.96 908.76 912.60 917.16 eigval : 917.99 926.41 932.51 934.78 950.31 955.85 eigval : 964.34 987.32 999.45 1007.86 1009.43 1020.56 eigval : 1024.94 1030.10 1034.24 1035.93 1041.68 1051.14 eigval : 1059.24 1067.59 1069.21 1074.74 1076.27 1078.01 eigval : 1084.10 1087.45 1093.66 1108.21 1114.11 1122.27 eigval : 1135.04 1141.89 1142.48 1144.80 1147.28 1151.24 eigval : 1157.30 1160.70 1172.88 1179.01 1180.05 1182.32 eigval : 1184.97 1188.51 1189.03 1195.51 1202.17 1204.48 eigval : 1209.23 1215.42 1228.46 1230.71 1234.37 1235.85 eigval : 1236.36 1238.68 1240.76 1241.39 1248.20 1252.10 eigval : 1258.47 1260.77 1264.85 1271.92 1276.76 1281.96 eigval : 1287.13 1297.85 1300.29 1303.50 1305.51 1308.81 eigval : 1311.19 1313.68 1318.40 1319.93 1321.72 1326.36 eigval : 1330.03 1331.81 1333.41 1338.30 1343.87 1346.62 eigval : 1349.15 1350.05 1356.48 1361.05 1369.23 1378.75 eigval : 1388.23 1392.22 1413.54 1427.02 1427.55 1437.27 eigval : 1443.49 1445.56 1447.05 1451.24 1453.77 1455.40 eigval : 1457.50 1460.80 1462.65 1464.45 1465.02 1465.78 eigval : 1471.95 1480.58 1481.61 1486.79 1509.94 1527.84 eigval : 1535.68 1537.95 1538.37 1541.74 1554.60 1564.82 eigval : 1591.28 1599.76 1604.79 1676.66 2165.09 2791.25 eigval : 2845.35 2860.52 2867.02 2879.28 2881.65 2883.38 eigval : 2895.05 2897.92 2916.33 2931.85 2933.69 2937.66 eigval : 2938.48 2956.28 2957.11 2959.87 2964.79 2971.63 eigval : 2978.43 2979.37 2984.16 2984.55 2986.19 2989.30 eigval : 3002.05 3008.84 3009.55 3023.63 3037.62 3038.17 eigval : 3077.29 3082.86 3084.18 3084.57 3091.99 3092.00 eigval : 3093.37 3102.32 3103.42 3104.86 3107.89 3109.21 eigval : 3345.73 3353.76 3364.10 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7047559 -19.1774 ... ... ... ... 121 2.0000 -0.4212031 -11.4615 122 2.0000 -0.4202957 -11.4368 123 2.0000 -0.4189784 -11.4010 124 2.0000 -0.4112270 -11.1901 125 2.0000 -0.4087642 -11.1230 126 2.0000 -0.4084442 -11.1143 127 2.0000 -0.3912861 -10.6474 128 2.0000 -0.3878006 -10.5526 129 2.0000 -0.3867265 -10.5234 130 2.0000 -0.3759697 -10.2307 131 2.0000 -0.3745261 -10.1914 132 1.0000 -0.3374596 -9.1827 133 0.9867 -0.3180007 -8.6532 (HOMO) 134 0.0131 -0.3098065 -8.4303 (LUMO) 135 0.0002 -0.3056009 -8.3158 136 -0.2928076 -7.9677 137 -0.2733808 -7.4391 138 -0.2728600 -7.4249 139 -0.2709119 -7.3719 140 -0.2578272 -7.0158 141 -0.2326215 -6.3300 142 -0.2311849 -6.2909 143 -0.2288262 -6.2267 144 -0.2154291 -5.8621 ... ... ... 257 1.9648946 53.4675 ------------------------------------------------------------- HL-Gap 0.0081942 Eh 0.2230 eV Fermi-level -0.3349042 Eh -9.1132 eV # Z covCN q C6AA α(0) 1 7 N 2.683 -0.227 25.966 7.568 2 42 Mo 6.073 0.246 380.689 40.130 3 7 N 2.676 -0.213 25.636 7.520 4 6 C 3.858 -0.007 20.659 6.464 5 6 C 3.762 -0.022 21.010 6.534 6 7 N 3.150 -0.088 22.955 7.116 7 6 C 3.761 -0.019 20.968 6.528 8 6 C 3.770 0.006 20.516 6.455 9 6 C 3.758 -0.025 21.074 6.545 10 6 C 3.884 -0.009 20.680 6.465 11 7 N 2.679 -0.207 25.515 7.502 12 1 H 0.923 0.063 2.170 2.304 13 1 H 0.923 0.061 2.187 2.312 14 1 H 0.924 0.079 1.985 2.203 15 1 H 0.924 0.073 2.056 2.243 16 1 H 0.924 0.071 2.071 2.250 17 1 H 0.923 0.066 2.127 2.281 18 1 H 0.924 0.082 1.955 2.186 19 1 H 0.924 0.076 2.024 2.225 20 1 H 0.924 0.065 2.137 2.286 21 1 H 0.923 0.068 2.109 2.271 22 1 H 0.924 0.080 1.979 2.200 23 1 H 0.924 0.070 2.089 2.260 24 6 C 4.441 0.031 19.965 6.346 25 6 C 3.801 -0.066 21.760 6.641 26 6 C 3.810 -0.076 21.943 6.668 27 6 C 2.958 0.109 25.590 8.297 28 7 N 1.839 -0.287 28.292 7.883 29 6 C 2.897 0.150 24.740 8.155 30 7 N 1.837 -0.272 27.901 7.828 31 6 C 2.991 0.102 25.727 8.320 32 6 C 2.917 -0.039 28.977 8.827 33 6 C 2.916 -0.018 28.467 8.749 34 6 C 2.916 -0.024 28.604 8.770 35 6 C 2.913 -0.035 28.872 8.811 36 6 C 2.977 -0.021 28.530 8.761 37 6 C 3.858 0.001 20.528 6.444 38 6 C 3.803 -0.066 21.766 6.642 39 6 C 3.797 -0.060 21.658 6.626 40 6 C 2.954 0.095 25.883 8.344 41 7 N 1.839 -0.294 28.459 7.906 42 6 C 2.893 0.155 24.638 8.138 43 7 N 1.837 -0.318 29.080 7.991 44 6 C 2.990 0.106 25.643 8.307 45 6 C 2.920 -0.050 29.246 8.868 46 6 C 2.917 -0.026 28.659 8.779 47 6 C 2.916 -0.031 28.766 8.795 48 6 C 2.915 -0.048 29.197 8.861 49 6 C 2.974 -0.024 28.605 8.773 50 6 C 3.827 -0.001 20.574 6.454 51 6 C 3.801 -0.070 21.840 6.654 52 6 C 3.807 -0.075 21.929 6.666 53 6 C 2.953 0.118 25.407 8.267 54 7 N 1.836 -0.280 28.119 7.858 55 6 C 2.899 0.154 24.656 8.141 56 7 N 1.837 -0.284 28.223 7.873 57 6 C 2.995 0.106 25.645 8.307 58 6 C 2.918 -0.042 29.043 8.837 59 6 C 2.917 -0.019 28.488 8.753 60 6 C 2.916 -0.024 28.607 8.771 61 6 C 2.914 -0.034 28.850 8.808 62 6 C 2.978 -0.021 28.518 8.760 63 1 H 0.922 0.053 2.286 2.365 64 1 H 1.650 0.093 1.834 2.114 65 1 H 0.924 0.082 1.963 2.191 66 1 H 0.924 0.073 2.057 2.243 67 1 H 0.925 0.069 2.100 2.266 68 1 H 0.924 0.056 2.249 2.345 69 1 H 0.925 0.031 2.574 2.509 70 1 H 0.926 0.058 2.223 2.332 71 1 H 0.926 0.055 2.264 2.353 72 1 H 0.926 0.056 2.247 2.344 73 1 H 0.926 0.058 2.223 2.331 74 1 H 0.923 0.083 1.947 2.182 75 1 H 0.924 0.065 2.141 2.288 76 1 H 0.924 0.062 2.173 2.305 77 1 H 0.924 0.067 2.115 2.274 78 1 H 0.925 0.060 2.203 2.321 79 1 H 1.441 0.081 1.954 2.182 80 1 H 0.925 0.021 2.718 2.578 81 1 H 0.926 0.040 2.454 2.450 82 1 H 0.926 0.042 2.418 2.432 83 1 H 0.926 0.044 2.393 2.419 84 1 H 0.926 0.034 2.525 2.485 85 1 H 0.923 0.051 2.302 2.373 86 1 H 0.924 0.066 2.127 2.281 87 1 H 0.924 0.058 2.224 2.332 88 1 H 0.924 0.070 2.084 2.258 89 1 H 0.924 0.072 2.061 2.245 90 1 H 0.924 0.063 2.165 2.301 91 1 H 0.925 0.039 2.465 2.455 92 1 H 0.926 0.055 2.257 2.349 93 1 H 0.926 0.055 2.256 2.349 94 1 H 0.926 0.056 2.250 2.346 95 1 H 0.926 0.053 2.278 2.360 96 7 N 3.115 -0.316 28.101 7.873 97 1 H 0.860 0.198 1.116 1.655 98 1 H 0.860 0.186 1.180 1.701 99 1 H 0.860 0.199 1.113 1.653 Mol. C6AA /au·bohr⁶ : 115813.645975 Mol. C8AA /au·bohr⁸ : 3103721.042504 Mol. α(0) /au : 538.369501 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 3.329 -- 2 Mo 1.084 24 C 1.035 8 C 0.997 2 42 Mo 5.747 -- 11 N 1.153 3 N 1.145 1 N 1.084 96 N 0.351 6 N 0.261 79 H 0.225 64 H 0.206 24 C 0.161 3 7 N 3.403 -- 2 Mo 1.145 50 C 1.008 4 C 1.001 4 6 C 3.975 -- 3 N 1.001 5 C 0.978 20 H 0.961 21 H 0.933 5 6 C 3.970 -- 6 N 0.986 4 C 0.978 23 H 0.960 22 H 0.955 6 7 N 3.338 -- 9 C 0.993 7 C 0.991 5 C 0.986 2 Mo 0.261 7 6 C 3.971 -- 6 N 0.991 8 C 0.984 14 H 0.961 15 H 0.959 8 6 C 3.971 -- 1 N 0.997 7 C 0.984 12 H 0.953 13 H 0.942 9 6 C 3.966 -- 6 N 0.993 10 C 0.963 19 H 0.961 18 H 0.961 10 6 C 3.975 -- 11 N 1.012 9 C 0.963 16 H 0.959 17 H 0.933 11 7 N 3.355 -- 2 Mo 1.153 10 C 1.012 37 C 1.002 12 1 H 0.993 -- 8 C 0.953 13 1 H 0.993 -- 8 C 0.942 14 1 H 0.993 -- 7 C 0.961 15 1 H 0.987 -- 7 C 0.959 16 1 H 0.993 -- 10 C 0.959 17 1 H 0.990 -- 10 C 0.933 18 1 H 0.992 -- 9 C 0.961 19 1 H 0.989 -- 9 C 0.961 20 1 H 0.994 -- 4 C 0.961 21 1 H 0.994 -- 4 C 0.933 22 1 H 0.993 -- 5 C 0.955 23 1 H 0.989 -- 5 C 0.960 24 6 C 3.946 -- 1 N 1.035 25 C 0.981 63 H 0.929 64 H 0.754 2 Mo 0.161 25 6 C 3.984 -- 24 C 0.981 26 C 0.980 66 H 0.966 65 H 0.953 26 6 C 3.991 -- 27 C 1.012 25 C 0.980 67 H 0.963 68 H 0.960 27 6 C 3.959 -- 28 N 1.482 36 C 1.254 26 C 1.012 28 7 N 3.047 -- 27 C 1.482 29 C 1.322 29 6 C 3.969 -- 30 N 1.541 28 N 1.322 69 H 0.956 30 7 N 3.052 -- 29 C 1.541 31 C 1.272 31 6 C 3.977 -- 32 C 1.274 30 N 1.272 36 C 1.235 32 6 C 3.986 -- 33 C 1.553 31 C 1.274 70 H 0.966 35 C 0.117 33 6 C 3.985 -- 32 C 1.553 34 C 1.321 71 H 0.969 34 6 C 3.988 -- 35 C 1.555 33 C 1.321 72 H 0.969 35 6 C 3.985 -- 34 C 1.555 36 C 1.279 73 H 0.963 32 C 0.117 36 6 C 3.989 -- 35 C 1.279 27 C 1.254 31 C 1.235 37 6 C 3.974 -- 11 N 1.002 38 C 0.975 75 H 0.957 74 H 0.919 38 6 C 3.985 -- 39 C 0.993 37 C 0.975 77 H 0.968 76 H 0.965 39 6 C 3.923 -- 40 C 1.061 38 C 0.993 78 H 0.958 79 H 0.714 40 6 C 3.898 -- 41 N 1.394 49 C 1.225 39 C 1.061 41 7 N 3.007 -- 40 C 1.394 42 C 1.365 42 6 C 3.957 -- 43 N 1.497 41 N 1.365 80 H 0.956 43 7 N 2.969 -- 42 C 1.497 44 C 1.256 44 6 C 3.968 -- 45 C 1.290 43 N 1.256 49 C 1.239 45 6 C 3.963 -- 46 C 1.523 44 C 1.290 81 H 0.968 48 C 0.107 46 6 C 3.967 -- 45 C 1.523 47 C 1.345 82 H 0.970 47 6 C 3.973 -- 48 C 1.522 46 C 1.345 83 H 0.970 48 6 C 3.953 -- 47 C 1.522 49 C 1.297 84 H 0.962 45 C 0.107 49 6 C 3.981 -- 48 C 1.297 44 C 1.239 40 C 1.225 50 6 C 3.975 -- 3 N 1.008 51 C 0.977 85 H 0.957 86 H 0.927 51 6 C 3.985 -- 52 C 1.006 50 C 0.977 87 H 0.975 88 H 0.939 52 6 C 3.993 -- 53 C 1.018 51 C 1.006 90 H 0.953 89 H 0.944 53 6 C 3.965 -- 54 N 1.487 62 C 1.241 52 C 1.018 54 7 N 3.076 -- 53 C 1.487 55 C 1.305 55 6 C 3.969 -- 56 N 1.550 54 N 1.305 91 H 0.948 56 7 N 3.055 -- 55 C 1.550 57 C 1.263 57 6 C 3.978 -- 58 C 1.273 56 N 1.263 62 C 1.245 58 6 C 3.990 -- 59 C 1.556 57 C 1.273 92 H 0.967 61 C 0.118 59 6 C 3.988 -- 58 C 1.556 60 C 1.321 93 H 0.969 60 6 C 3.990 -- 61 C 1.556 59 C 1.321 94 H 0.969 61 6 C 3.990 -- 60 C 1.556 62 C 1.282 95 H 0.964 58 C 0.118 62 6 C 3.989 -- 61 C 1.282 57 C 1.245 53 C 1.241 63 1 H 0.993 -- 24 C 0.929 64 1 H 0.990 -- 24 C 0.754 2 Mo 0.206 65 1 H 0.992 -- 25 C 0.953 66 1 H 0.992 -- 25 C 0.966 67 1 H 0.994 -- 26 C 0.963 68 1 H 0.996 -- 26 C 0.960 69 1 H 0.998 -- 29 C 0.956 70 1 H 0.996 -- 32 C 0.966 71 1 H 0.996 -- 33 C 0.969 72 1 H 0.996 -- 34 C 0.969 73 1 H 0.997 -- 35 C 0.963 74 1 H 0.988 -- 37 C 0.919 75 1 H 0.993 -- 37 C 0.957 76 1 H 0.995 -- 38 C 0.965 77 1 H 0.993 -- 38 C 0.968 78 1 H 0.995 -- 39 C 0.958 79 1 H 0.981 -- 39 C 0.714 2 Mo 0.225 80 1 H 0.999 -- 42 C 0.956 81 1 H 0.998 -- 45 C 0.968 82 1 H 0.997 -- 46 C 0.970 83 1 H 0.997 -- 47 C 0.970 84 1 H 0.999 -- 48 C 0.962 85 1 H 0.995 -- 50 C 0.957 86 1 H 0.995 -- 50 C 0.927 87 1 H 0.996 -- 51 C 0.975 88 1 H 0.994 -- 51 C 0.939 89 1 H 0.993 -- 52 C 0.944 90 1 H 0.995 -- 52 C 0.953 91 1 H 0.998 -- 55 C 0.948 92 1 H 0.996 -- 58 C 0.967 93 1 H 0.996 -- 59 C 0.969 94 1 H 0.996 -- 60 C 0.969 95 1 H 0.997 -- 61 C 0.964 96 7 N 3.273 -- 98 H 0.945 97 H 0.942 99 H 0.940 2 Mo 0.351 97 1 H 0.960 -- 96 N 0.942 98 1 H 0.965 -- 96 N 0.945 99 1 H 0.959 -- 96 N 0.940 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -3.609 4.457 10.537 full: -4.101 4.251 9.858 29.210 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -59.129 8.030 -31.192 -73.455 71.182 90.321 q+dip: -43.503 5.351 -33.455 -75.495 59.704 76.958 full: -42.282 7.175 -27.827 -75.368 58.921 70.108 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 766.8333799 center of mass at/Å : -5.7224086 3.1974703 4.1335924 moments of inertia/u·Å² : 0.8313974E+04 0.8974392E+04 0.1376810E+05 rotational constants/cm⁻¹ : 0.2027626E-02 0.1878415E-02 0.1224398E-02 * 103 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.8949110 2 42 Mo 3 7 N 1.9215852 (max) 3 7 N 4 6 C 1.4470508 4 6 C 5 6 C 1.5346278 5 6 C 6 7 N 1.4531946 6 7 N 7 6 C 1.4538971 1 7 N 8 6 C 1.4324692 7 6 C 8 6 C 1.5355410 6 7 N 9 6 C 1.4523371 9 6 C 10 6 C 1.5433961 2 42 Mo 11 7 N 1.8945629 10 6 C 11 7 N 1.4398511 8 6 C 12 1 H 1.0994373 8 6 C 13 1 H 1.1005486 7 6 C 14 1 H 1.0918778 7 6 C 15 1 H 1.0978869 10 6 C 16 1 H 1.0949782 10 6 C 17 1 H 1.0990653 9 6 C 18 1 H 1.0913447 9 6 C 19 1 H 1.0942780 4 6 C 20 1 H 1.0953258 4 6 C 21 1 H 1.1002603 5 6 C 22 1 H 1.0915134 5 6 C 23 1 H 1.0974632 1 7 N 24 6 C 1.4175119 24 6 C 25 6 C 1.5307320 25 6 C 26 6 C 1.5367743 27 6 C 28 7 N 1.3177243 28 7 N 29 6 C 1.3381941 29 6 C 30 7 N 1.2995432 30 7 N 31 6 C 1.3523716 31 6 C 32 6 C 1.4088256 32 6 C 33 6 C 1.3678996 33 6 C 34 6 C 1.4046525 34 6 C 35 6 C 1.3680174 27 6 C 36 6 C 1.4197299 31 6 C 36 6 C 1.4254343 35 6 C 36 6 C 1.4103907 11 7 N 37 6 C 1.4432398 37 6 C 38 6 C 1.5371602 38 6 C 39 6 C 1.5322860 39 6 C 40 6 C 1.4773655 40 6 C 41 7 N 1.3320715 41 7 N 42 6 C 1.3270752 42 6 C 43 7 N 1.3057418 43 7 N 44 6 C 1.3561169 44 6 C 45 6 C 1.4051278 45 6 C 46 6 C 1.3707115 46 6 C 47 6 C 1.3979053 47 6 C 48 6 C 1.3717954 40 6 C 49 6 C 1.4269085 44 6 C 49 6 C 1.4248418 48 6 C 49 6 C 1.4065183 3 7 N 50 6 C 1.4417311 50 6 C 51 6 C 1.5381923 51 6 C 52 6 C 1.5264706 53 6 C 54 7 N 1.3175758 54 7 N 55 6 C 1.3421664 55 6 C 56 7 N 1.2965362 56 7 N 57 6 C 1.3529221 57 6 C 58 6 C 1.4082551 58 6 C 59 6 C 1.3670410 59 6 C 60 6 C 1.4042665 60 6 C 61 6 C 1.3677913 53 6 C 62 6 C 1.4237810 57 6 C 62 6 C 1.4222607 61 6 C 62 6 C 1.4094698 24 6 C 63 1 H 1.1052613 24 6 C 64 1 H 1.1629930 25 6 C 65 1 H 1.0934334 25 6 C 66 1 H 1.0928705 26 6 C 67 1 H 1.0892229 26 6 C 68 1 H 1.0926701 29 6 C 69 1 H 1.0838457 32 6 C 70 1 H 1.0785034 33 6 C 71 1 H 1.0796283 34 6 C 72 1 H 1.0796311 35 6 C 73 1 H 1.0784230 37 6 C 74 1 H 1.0996736 37 6 C 75 1 H 1.0966970 38 6 C 76 1 H 1.0935417 38 6 C 77 1 H 1.0904772 39 6 C 78 1 H 1.0878152 39 6 C 79 1 H 1.1972689 42 6 C 80 1 H 1.0848890 45 6 C 81 1 H 1.0790298 46 6 C 82 1 H 1.0796455 47 6 C 83 1 H 1.0796482 48 6 C 84 1 H 1.0793799 50 6 C 85 1 H 1.0988242 50 6 C 86 1 H 1.0930338 51 6 C 87 1 H 1.0911712 51 6 C 88 1 H 1.0943288 52 6 C 89 1 H 1.0948325 52 6 C 90 1 H 1.0917357 55 6 C 91 1 H 1.0837524 58 6 C 92 1 H 1.0785533 59 6 C 93 1 H 1.0797908 60 6 C 94 1 H 1.0795676 61 6 C 95 1 H 1.0783537 96 7 N 97 1 H 1.0206060 (min) 96 7 N 98 1 H 1.0212110 96 7 N 99 1 H 1.0214353 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0938327 1.1972689 1.0783537 6 C 6 C 31 1.4420700 1.5433961 1.3670410 1 H 7 N 3 1.0210841 1.0214353 1.0206060 6 C 7 N 21 1.3771106 1.4538971 1.2965362 7 N 42 Mo 3 1.9036864 1.9215852 1.8945629 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 8.52 13.27 20.33 23.24 24.94 33.15 eigval : 36.51 47.91 50.86 57.68 62.26 64.78 eigval : 70.60 82.23 87.88 94.17 100.86 107.88 eigval : 111.72 116.74 125.53 139.45 144.00 147.49 eigval : 156.97 160.00 162.53 169.38 171.69 183.16 eigval : 194.09 196.47 200.88 212.13 221.34 224.45 eigval : 235.28 237.75 248.09 259.98 265.46 270.56 eigval : 287.91 294.44 307.72 317.71 331.71 342.96 eigval : 353.25 357.05 378.71 386.51 392.31 400.82 eigval : 419.05 422.84 426.05 427.58 435.45 436.30 eigval : 437.77 444.72 451.37 461.16 475.33 487.07 eigval : 492.24 494.33 500.09 502.22 511.49 517.86 eigval : 527.82 528.66 534.15 541.67 548.54 566.41 eigval : 575.63 577.35 584.03 587.69 614.46 625.39 eigval : 626.96 639.45 657.06 718.91 723.19 730.56 eigval : 748.37 750.81 759.26 764.67 765.42 769.12 eigval : 780.29 804.51 804.76 806.54 808.04 834.50 eigval : 843.17 858.22 860.46 866.66 873.85 875.39 eigval : 876.07 878.69 884.13 887.52 894.23 897.84 eigval : 898.00 899.25 903.96 908.76 912.60 917.16 eigval : 917.99 926.41 932.51 934.78 950.31 955.85 eigval : 964.34 987.32 999.45 1007.86 1009.43 1020.56 eigval : 1024.94 1030.10 1034.24 1035.93 1041.68 1051.14 eigval : 1059.24 1067.59 1069.21 1074.74 1076.27 1078.01 eigval : 1084.10 1087.45 1093.66 1108.21 1114.11 1122.27 eigval : 1135.04 1141.89 1142.48 1144.80 1147.28 1151.24 eigval : 1157.30 1160.70 1172.88 1179.01 1180.05 1182.32 eigval : 1184.97 1188.51 1189.03 1195.51 1202.17 1204.48 eigval : 1209.23 1215.42 1228.46 1230.71 1234.37 1235.85 eigval : 1236.36 1238.68 1240.76 1241.39 1248.20 1252.10 eigval : 1258.47 1260.77 1264.85 1271.92 1276.76 1281.96 eigval : 1287.13 1297.85 1300.29 1303.50 1305.51 1308.81 eigval : 1311.19 1313.68 1318.40 1319.93 1321.72 1326.36 eigval : 1330.03 1331.81 1333.41 1338.30 1343.87 1346.62 eigval : 1349.15 1350.05 1356.48 1361.05 1369.23 1378.75 eigval : 1388.23 1392.22 1413.54 1427.02 1427.55 1437.27 eigval : 1443.49 1445.56 1447.05 1451.24 1453.77 1455.40 eigval : 1457.50 1460.80 1462.65 1464.45 1465.02 1465.78 eigval : 1471.95 1480.58 1481.61 1486.79 1509.94 1527.84 eigval : 1535.68 1537.95 1538.37 1541.74 1554.60 1564.82 eigval : 1591.28 1599.76 1604.79 1676.66 2165.09 2791.25 eigval : 2845.35 2860.52 2867.02 2879.28 2881.65 2883.38 eigval : 2895.05 2897.92 2916.33 2931.85 2933.69 2937.66 eigval : 2938.48 2956.28 2957.11 2959.87 2964.79 2971.63 eigval : 2978.43 2979.37 2984.16 2984.55 2986.19 2989.30 eigval : 3002.05 3008.84 3009.55 3023.63 3037.62 3038.17 eigval : 3077.29 3082.86 3084.18 3084.57 3091.99 3092.00 eigval : 3093.37 3102.32 3103.42 3104.86 3107.89 3109.21 eigval : 3345.73 3353.76 3364.10 reduced masses (amu) 1: 25.71 2: 13.28 3: 14.01 4: 22.40 5: 16.49 6: 17.83 7: 12.31 8: 12.88 9: 13.66 10: 11.97 11: 11.53 12: 16.84 13: 12.55 14: 11.66 15: 16.54 16: 14.15 17: 11.95 18: 17.98 19: 13.36 20: 18.55 21: 19.55 22: 11.51 23: 12.11 24: 13.96 25: 12.63 26: 14.80 27: 14.44 28: 8.57 29: 8.75 30: 17.67 31: 14.39 32: 11.51 33: 11.61 34: 11.96 35: 12.03 36: 13.58 37: 11.02 38: 12.74 39: 30.62 40: 12.63 41: 9.75 42: 14.04 43: 10.89 44: 12.08 45: 14.23 46: 9.28 47: 12.86 48: 11.54 49: 11.44 50: 10.11 51: 14.27 52: 27.96 53: 12.15 54: 16.73 55: 12.83 56: 13.75 57: 9.26 58: 9.87 59: 10.95 60: 11.99 61: 9.74 62: 10.86 63: 9.93 64: 9.66 65: 7.65 66: 9.99 67: 9.49 68: 5.52 69: 12.73 70: 9.89 71: 10.25 72: 11.00 73: 11.22 74: 11.51 75: 12.07 76: 11.73 77: 11.47 78: 7.98 79: 12.83 80: 10.47 81: 10.93 82: 11.67 83: 12.91 84: 10.98 85: 12.17 86: 12.50 87: 13.15 88: 12.17 89: 10.54 90: 10.93 91: 11.03 92: 11.04 93: 10.24 94: 10.11 95: 9.14 96: 10.14 97: 11.45 98: 10.21 99: 4.41 100: 6.09 101: 10.75 102: 4.14 103: 6.86 104: 11.36 105: 11.35 106: 11.22 107: 5.28 108: 4.40 109: 7.01 110: 3.71 111: 6.77 112: 7.11 113: 6.56 114: 5.05 115: 4.01 116: 6.96 117: 9.67 118: 10.63 119: 6.77 120: 4.49 121: 6.40 122: 4.49 123: 5.32 124: 8.18 125: 7.83 126: 3.96 127: 3.95 128: 3.40 129: 3.49 130: 3.52 131: 7.63 132: 8.12 133: 8.10 134: 8.22 135: 9.01 136: 8.36 137: 8.78 138: 8.14 139: 8.15 140: 8.27 141: 8.45 142: 8.48 143: 7.90 144: 7.84 145: 7.81 146: 6.83 147: 6.27 148: 8.13 149: 7.49 150: 6.81 151: 7.96 152: 7.78 153: 8.23 154: 6.17 155: 7.82 156: 7.85 157: 4.25 158: 5.89 159: 6.31 160: 4.42 161: 4.76 162: 5.25 163: 4.72 164: 5.58 165: 4.10 166: 4.06 167: 2.91 168: 3.69 169: 3.05 170: 7.70 171: 7.99 172: 8.20 173: 4.50 174: 5.11 175: 4.26 176: 7.83 177: 6.51 178: 5.56 179: 6.49 180: 4.96 181: 5.30 182: 4.86 183: 3.47 184: 3.06 185: 4.54 186: 4.51 187: 5.32 188: 7.24 189: 6.70 190: 3.33 191: 7.84 192: 7.58 193: 4.35 194: 3.87 195: 3.47 196: 4.51 197: 8.64 198: 3.84 199: 5.87 200: 5.60 201: 7.21 202: 4.33 203: 4.16 204: 5.54 205: 8.42 206: 5.99 207: 4.42 208: 7.70 209: 4.34 210: 4.97 211: 7.56 212: 8.72 213: 9.23 214: 9.73 215: 6.08 216: 9.48 217: 10.75 218: 10.91 219: 1.98 220: 5.78 221: 8.76 222: 9.59 223: 2.84 224: 3.43 225: 5.26 226: 1.97 227: 2.09 228: 6.58 229: 2.07 230: 4.46 231: 2.29 232: 2.27 233: 6.20 234: 1.92 235: 1.93 236: 8.65 237: 2.23 238: 10.50 239: 11.12 240: 11.54 241: 2.39 242: 11.16 243: 11.65 244: 1.87 245: 12.10 246: 12.15 247: 11.44 248: 11.47 249: 11.49 250: 2.33 251: 1.66 252: 1.70 253: 1.94 254: 1.76 255: 1.76 256: 1.73 257: 1.48 258: 1.75 259: 1.74 260: 1.74 261: 1.69 262: 1.67 263: 1.69 264: 1.74 265: 1.79 266: 1.71 267: 1.77 268: 1.79 269: 1.79 270: 1.67 271: 1.73 272: 1.65 273: 1.74 274: 1.80 275: 1.72 276: 1.72 277: 1.70 278: 1.77 279: 1.70 280: 1.77 281: 1.78 282: 1.78 283: 1.76 284: 1.80 285: 1.77 286: 1.77 287: 1.83 288: 1.83 289: 1.87 290: 1.89 291: 1.87 292: 1.86 293: 1.89 294: 1.88 295: 1.33 296: 2.01 297: 1.97 IR intensities (km·mol⁻¹) 1: 2.73 2: 0.03 3: 1.06 4: 2.96 5: 1.30 6: 0.72 7: 1.83 8: 0.18 9: 1.94 10: 0.56 11: 0.55 12: 3.24 13: 1.91 14: 0.17 15: 1.67 16: 2.49 17: 0.80 18: 1.92 19: 4.48 20: 2.38 21: 11.08 22: 0.98 23: 1.04 24: 2.69 25: 2.13 26: 9.46 27: 0.21 28: 1.30 29: 5.01 30: 13.07 31: 15.37 32: 0.13 33: 5.12 34: 1.22 35: 0.40 36: 1.41 37: 3.87 38: 20.46 39: 77.18 40: 24.77 41: 12.67 42: 13.87 43: 6.59 44: 13.79 45: 24.99 46: 2.06 47: 25.70 48: 3.79 49: 8.17 50: 1.69 51: 21.73 52: 46.65 53: 21.78 54: 28.59 55: 20.52 56: 1.94 57: 2.99 58: 5.94 59: 21.15 60: 6.01 61: 19.84 62: 16.00 63: 0.59 64: 3.54 65: 3.83 66: 6.24 67: 4.18 68: 9.17 69: 12.07 70: 15.26 71: 2.84 72: 0.21 73: 8.84 74: 4.90 75: 1.07 76: 3.76 77: 1.93 78: 28.82 79: 62.22 80: 1.08 81: 11.94 82: 17.17 83: 25.73 84: 5.91 85: 7.26 86: 15.05 87: 19.84 88: 28.36 89: 7.18 90: 2.68 91: 5.76 92: 2.40 93: 4.10 94: 9.64 95: 28.63 96: 9.34 97: 9.96 98: 3.81 99: 47.80 100: 18.05 101: 20.41 102: 26.88 103:110.22 104: 12.02 105: 0.67 106: 0.85 107: 15.46 108: 4.34 109: 41.10 110: 6.46 111: 23.07 112: 29.95 113: 56.21 114: 29.29 115: 3.03 116: 3.28 117: 12.58 118: 99.90 119: 4.42 120: 1.05 121: 11.57 122: 3.14 123: 8.65 124: 43.19 125: 92.47 126: 0.07 127: 0.93 128: 0.21 129: 0.25 130: 0.02 131: 7.29 132: 6.78 133: 19.92 134: 27.16 135: 15.17 136: 21.44 137: 76.73 138: 13.93 139: 38.22 140: 11.54 141: 2.47 142: 32.54 143: 9.72 144: 22.67 145: 11.04 146: 7.80 147: 3.44 148: 16.08 149: 18.43 150: 4.85 151: 4.38 152: 20.79 153: 13.51 154:149.26 155: 11.22 156: 13.32 157:255.01 158: 11.72 159: 7.64 160: 91.24 161: 4.89 162: 5.28 163: 5.96 164: 29.11 165: 24.67 166: 4.22 167: 4.21 168: 5.06 169: 1.67 170: 6.06 171: 12.18 172: 13.25 173: 18.34 174: 34.53 175: 21.60 176: 61.15 177: 88.42 178:291.30 179: 7.48 180: 14.33 181: 8.90 182: 21.03 183:281.14 184: 93.94 185: 10.31 186: 27.10 187:193.10 188: 37.22 189: 12.86 190: 22.47 191:253.49 192: 10.69 193: 8.56 194: 1.75 195: 17.02 196: 1.72 197: 19.36 198: 5.20 199:536.47 200: 17.66 201:346.21 202: 11.19 203: 34.21 204: 81.07 205: 10.78 206: 85.06 207: 41.71 208:127.35 209: 6.97 210: 9.30 211: 40.68 212:183.70 213: 81.46 214: 28.23 215: 11.42 216: 21.32 217: 20.47 218: 50.45 219: 9.30 220: 99.85 221:214.93 222: 28.76 223: 6.04 224: 5.19 225: 26.42 226: 10.60 227: 5.95 228:668.91 229: 13.74 230:363.58 231: 53.62 232: 40.26 233:440.07 234: 1.49 235: 2.40 236:470.91 237: 34.95 238:122.54 239:242.58 240:602.27 241: 13.82 242:724.45 243:148.67 244: 59.90 245:364.82 246:271.87 247: 65.01 248: 28.73 249: 0.32 250:251.90 251:113.88 252: 48.53 253: 17.73 254: 20.00 255: 26.93 256: 82.54 257: 79.30 258: 6.13 259: 61.35 260:169.35 261: 61.13 262: 65.69 263: 19.79 264:122.07 265: 16.81 266: 24.38 267: 50.70 268: 21.72 269: 12.19 270: 1.13 271: 10.04 272: 2.69 273: 15.19 274: 27.30 275: 14.14 276: 70.26 277: 26.03 278: 29.05 279: 27.13 280:115.10 281: 37.88 282: 46.93 283: 10.05 284: 27.11 285: 2.72 286: 2.83 287: 24.58 288: 31.36 289: 94.22 290:101.34 291: 38.11 292: 57.04 293: 19.13 294: 37.23 295: 89.67 296: 13.58 297: 33.85 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 291 : : # 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 8.52 -2.48326 ( 0.08%) -1.58067 ( 99.92%) -1.58143 2 13.27 -2.22080 ( 0.49%) -1.44943 ( 99.51%) -1.45324 3 20.33 -1.96831 ( 2.66%) -1.32313 ( 97.34%) -1.34029 4 23.24 -1.88901 ( 4.46%) -1.28345 ( 95.54%) -1.31047 5 24.94 -1.84722 ( 5.83%) -1.26253 ( 94.17%) -1.29664 6 33.15 -1.67906 ( 16.19%) -1.17832 ( 83.81%) -1.25937 7 36.51 -1.62190 ( 22.14%) -1.14967 ( 77.86%) -1.25422 8 47.91 -1.46149 ( 45.74%) -1.06919 ( 54.26%) -1.24863 9 50.86 -1.42620 ( 51.71%) -1.05147 ( 48.29%) -1.24525 10 57.68 -1.35216 ( 63.91%) -1.01423 ( 36.09%) -1.23019 11 62.26 -1.30714 ( 70.63%) -0.99157 ( 29.37%) -1.21445 12 64.78 -1.28386 ( 73.80%) -0.97983 ( 26.20%) -1.20421 13 70.60 -1.23333 ( 79.90%) -0.95435 ( 20.10%) -1.17725 14 82.23 -1.14398 ( 87.97%) -0.90916 ( 12.03%) -1.11574 15 87.88 -1.10517 ( 90.51%) -0.88948 ( 9.49%) -1.08471 16 94.17 -1.06486 ( 92.64%) -0.86900 ( 7.36%) -1.05044 17 100.86 -1.02492 ( 94.30%) -0.84867 ( 5.70%) -1.01488 18 107.88 -0.98588 ( 95.59%) -0.82873 ( 4.41%) -0.97895 19 111.72 -0.96566 ( 96.14%) -0.81838 ( 3.86%) -0.95997 20 116.74 -0.94027 ( 96.74%) -0.80536 ( 3.26%) -0.93588 21 125.53 -0.89843 ( 97.55%) -0.78384 ( 2.45%) -0.89562 22 139.45 -0.83824 ( 98.37%) -0.75271 ( 1.63%) -0.83685 23 144.00 -0.81992 ( 98.57%) -0.74319 ( 1.43%) -0.81883 24 147.49 -0.80632 ( 98.70%) -0.73610 ( 1.30%) -0.80540 25 156.97 -0.77101 ( 98.98%) -0.71763 ( 1.02%) -0.77046 26 160.00 -0.76021 ( 99.06%) -0.71197 ( 0.94%) -0.75975 27 162.53 -0.75137 ( 99.11%) -0.70732 ( 0.89%) -0.75098 28 169.38 -0.72820 ( 99.25%) -0.69510 ( 0.75%) -0.72795 29 171.69 -0.72060 ( 99.29%) -0.69109 ( 0.71%) -0.72039 30 183.16 -0.68453 ( 99.45%) -0.67192 ( 0.55%) -0.68446 31 194.09 -0.65247 ( 99.56%) -0.65475 ( 0.44%) -0.65248 32 196.47 -0.64577 ( 99.58%) -0.65115 ( 0.42%) -0.64579 33 200.88 -0.63357 ( 99.62%) -0.64457 ( 0.38%) -0.63361 34 212.13 -0.60384 ( 99.69%) -0.62843 ( 0.31%) -0.60391 35 221.34 -0.58082 ( 99.74%) -0.61583 ( 0.26%) -0.58091 36 224.45 -0.57330 ( 99.75%) -0.61170 ( 0.25%) -0.57340 37 235.28 -0.54809 ( 99.80%) -0.59774 ( 0.20%) -0.54819 38 237.75 -0.54253 ( 99.80%) -0.59465 ( 0.20%) -0.54263 39 248.09 -0.52000 ( 99.84%) -0.58203 ( 0.16%) -0.52010 40 259.98 -0.49550 ( 99.86%) -0.56817 ( 0.14%) -0.49560 41 265.46 -0.48467 ( 99.87%) -0.56199 ( 0.13%) -0.48477 42 270.56 -0.47485 ( 99.88%) -0.55636 ( 0.12%) -0.47494 43 287.91 -0.44311 ( 99.91%) -0.53794 ( 0.09%) -0.44320 44 294.44 -0.43181 ( 99.92%) -0.53130 ( 0.08%) -0.43190 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.336E+22 28072.655 173.354 175.706 ROT 0.774E+08 888.752 2.981 39.079 INT 0.260E+30 28961.407 176.335 214.785 TR 0.205E+29 1481.254 4.968 45.769 TOT 30442.6609 181.3027 260.5544 1090.1595 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.485135E-01 0.850068E+00 0.123798E+00 0.726270E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -141.338533669336 Eh :: ::.................................................:: :: total energy -142.064803703782 Eh :: :: zero point energy 0.801554360482 Eh :: :: G(RRHO) w/o ZPVE -0.075284326036 Eh :: :: G(RRHO) contrib. 0.726270034446 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -142.064803703782 Eh | | TOTAL ENTHALPY -141.214735875115 Eh | | TOTAL FREE ENERGY -141.338533669336 Eh | | GRADIENT NORM 0.000401288815 Eh/α | | HOMO-LUMO GAP 0.222975555655 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:20.554 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 42.100 sec * cpu-time: 0 d, 0 h, 7 min, 6.813 sec * ratio c/w: 10.138 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.497 sec * cpu-time: 0 d, 0 h, 0 min, 4.905 sec * ratio c/w: 9.869 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.836 sec * cpu-time: 0 d, 0 h, 2 min, 18.244 sec * ratio c/w: 9.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 27.375 sec * cpu-time: 0 d, 0 h, 4 min, 40.531 sec * ratio c/w: 10.248 speedup