----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:27:09.595 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node318 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 256 : : # shells 146 : : # electrons 281 : : 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 -159.5905551 -0.159591E+03 0.742E+00 0.69 0.0 T 2 -157.9379155 0.165264E+01 0.923E+00 0.16 1.0 T 3 -160.8795572 -0.294164E+01 0.428E+00 0.44 1.0 T 4 -161.2915183 -0.411961E+00 0.380E+00 0.64 1.0 T 5 -161.2915053 0.129507E-04 0.260E+00 0.51 1.0 T 6 -161.2765628 0.149425E-01 0.253E+00 0.13 1.0 T 7 -161.4125182 -0.135955E+00 0.123E+00 0.23 1.0 T 8 -161.3933720 0.191462E-01 0.140E+00 0.51 1.0 T 9 -161.4297501 -0.363782E-01 0.541E-01 0.35 1.0 T 10 -161.4359667 -0.621662E-02 0.270E-01 0.25 1.0 T 11 -161.4370311 -0.106435E-02 0.257E-01 0.23 1.0 T 12 -161.4374714 -0.440312E-03 0.109E-01 0.17 1.0 T 13 -161.4378751 -0.403683E-03 0.631E-02 0.14 1.0 T 14 -161.4377270 0.148119E-03 0.900E-02 0.13 1.0 T 15 -161.4378304 -0.103410E-03 0.653E-02 0.17 1.0 T 16 -161.4379629 -0.132542E-03 0.108E-02 0.14 1.0 T 17 -161.4379646 -0.172487E-05 0.652E-03 0.15 1.6 T 18 -161.4379642 0.471851E-06 0.667E-03 0.15 1.6 T 19 -161.4379660 -0.181199E-05 0.240E-03 0.15 4.3 T 20 -161.4379659 0.557560E-07 0.298E-03 0.15 3.5 T 21 -161.4379661 -0.218256E-06 0.853E-04 0.15 12.2 T 22 -161.4379662 -0.186489E-07 0.205E-04 0.15 50.8 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7318180 -19.9138 ... ... ... ... 135 2.0000 -0.3916098 -10.6562 136 2.0000 -0.3903578 -10.6222 137 2.0000 -0.3852223 -10.4824 138 2.0000 -0.3839732 -10.4484 139 2.0000 -0.3672278 -9.9928 140 1.9983 -0.3349314 -9.1139 141 0.9462 -0.3227961 -8.7837 (HOMO) 142 0.0553 -0.3174058 -8.6371 (LUMO) 143 0.0002 -0.3119380 -8.4883 144 -0.3008056 -8.1853 145 -0.2683607 -7.3025 146 -0.2679145 -7.2903 ... ... ... 256 1.3395267 36.4504 ------------------------------------------------------------- HL-Gap 0.0053903 Eh 0.1467 eV Fermi-level -0.3244840 Eh -8.8297 eV SCC (total) 0 d, 0 h, 0 min, 0.442 sec SCC setup ... 0 min, 0.003 sec ( 0.773%) Dispersion ... 0 min, 0.003 sec ( 0.634%) classical contributions ... 0 min, 0.000 sec ( 0.048%) integral evaluation ... 0 min, 0.016 sec ( 3.536%) iterations ... 0 min, 0.379 sec ( 85.643%) molecular gradient ... 0 min, 0.040 sec ( 9.040%) printout ... 0 min, 0.001 sec ( 0.313%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -159.732384966922 Eh :: :: total w/o Gsasa/hb -159.697872345560 Eh :: :: gradient norm 0.083666742447 Eh/a0 :: :: HOMO-LUMO gap 0.146678623500 eV :: ::.................................................:: :: SCC energy -161.437966165583 Eh :: :: -> isotropic ES 0.389267776961 Eh :: :: -> anisotropic ES -0.006411240655 Eh :: :: -> anisotropic XC 0.036677210662 Eh :: :: -> dispersion -0.146832545134 Eh :: :: -> Gsolv -0.076484716826 Eh :: :: -> Gelec -0.041972095464 Eh :: :: -> Gsasa -0.039036501234 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.697215931958 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000228 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 276 : : ANC micro-cycles 20 : : degrees of freedom 270 : :.................................................: : 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 1.0011023362927354E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010252 0.010289 0.010578 0.010682 0.010918 0.011045 0.011089 0.011237 0.011463 0.011557 0.011821 Highest eigenvalues 1.981494 2.050063 2.079764 2.095867 2.097335 2.100313 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -161.4379662 -0.161438E+03 0.142E-04 0.15 0.0 T 2 -161.4379662 0.115026E-07 0.771E-04 0.15 13.5 T 3 -161.4379662 -0.114890E-07 0.965E-05 0.15 108.0 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.039 sec * total energy : -159.7323850 Eh change -0.1811600E-09 Eh gradient norm : 0.0836669 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4329507 α lambda -0.1872042E-01 maximum displ.: 0.1222408 α in ANC's #56, #28, #17, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -161.5124818 -0.161512E+03 0.446E-01 0.11 0.0 T 2 -161.4123313 0.100150E+00 0.218E+00 0.63 1.0 T 3 -161.5109040 -0.985727E-01 0.497E-01 0.30 1.0 T 4 -161.5180075 -0.710350E-02 0.248E-01 0.21 1.0 T 5 -161.5190652 -0.105772E-02 0.167E-01 0.12 1.0 T 6 -161.5149646 0.410059E-02 0.355E-01 0.10 1.0 T 7 -161.5194483 -0.448368E-02 0.609E-02 0.17 1.0 T 8 -161.5196185 -0.170215E-03 0.251E-02 0.15 1.0 T 9 -161.5196092 0.932884E-05 0.276E-02 0.15 1.0 T 10 -161.5196327 -0.235053E-04 0.141E-02 0.15 1.0 T 11 -161.5196366 -0.392162E-05 0.784E-03 0.15 1.3 T 12 -161.5196374 -0.823921E-06 0.532E-03 0.15 2.0 T 13 -161.5196384 -0.100995E-05 0.100E-03 0.15 10.4 T 14 -161.5196384 0.315890E-08 0.513E-04 0.15 20.3 T 15 -161.5196384 0.297655E-08 0.669E-04 0.15 15.6 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.039 sec * total energy : -159.7461844 Eh change -0.1379944E-01 Eh gradient norm : 0.0390915 Eh/α predicted -0.1111525E-01 ( -19.45%) displ. norm : 0.5386570 α lambda -0.1041618E-01 maximum displ.: 0.1742405 α in ANC's #17, #28, #14, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -161.5406711 -0.161541E+03 0.940E-01 0.07 0.0 T 2 -161.2041541 0.336517E+00 0.437E+00 1.10 1.0 T 3 -161.5364540 -0.332300E+00 0.102E+00 0.56 1.0 T 4 -161.5709633 -0.345093E-01 0.551E-01 0.37 1.0 T 5 -161.5736009 -0.263761E-02 0.383E-01 0.28 1.0 T 6 -161.5756040 -0.200307E-02 0.249E-01 0.19 1.0 T 7 -161.5768636 -0.125963E-02 0.121E-01 0.11 1.0 T 8 -161.5762483 0.615363E-03 0.168E-01 0.11 1.0 T 9 -161.5771946 -0.946299E-03 0.114E-02 0.14 1.0 T 10 -161.5771715 0.230656E-04 0.278E-02 0.14 1.0 T 11 -161.5771924 -0.208962E-04 0.141E-02 0.14 1.0 T 12 -161.5771989 -0.650073E-05 0.299E-03 0.14 3.5 T 13 -161.5771988 0.818065E-07 0.301E-03 0.14 3.5 T 14 -161.5771991 -0.286808E-06 0.111E-03 0.14 9.4 T 15 -161.5771991 0.118177E-07 0.895E-04 0.14 11.7 T 16 -161.5771991 -0.228373E-07 0.245E-04 0.14 42.6 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.039 sec * total energy : -159.7534772 Eh change -0.7292782E-02 Eh gradient norm : 0.0183641 Eh/α predicted -0.6719226E-02 ( -7.86%) displ. norm : 0.5627519 α lambda -0.5029388E-02 maximum displ.: 0.2219318 α in ANC's #14, #17, #8, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -161.5723278 -0.161572E+03 0.737E-01 0.07 0.0 T 2 -161.3591915 0.213136E+00 0.343E+00 0.95 1.0 T 3 -161.5675888 -0.208397E+00 0.859E-01 0.49 1.0 T 4 -161.5884766 -0.208878E-01 0.465E-01 0.29 1.0 T 5 -161.5916407 -0.316414E-02 0.294E-01 0.20 1.0 T 6 -161.5940225 -0.238179E-02 0.669E-02 0.12 1.0 T 7 -161.5936195 0.403036E-03 0.133E-01 0.11 1.0 T 8 -161.5939457 -0.326204E-03 0.793E-02 0.12 1.0 T 9 -161.5941495 -0.203773E-03 0.245E-02 0.13 1.0 T 10 -161.5941631 -0.135891E-04 0.168E-02 0.13 1.0 T 11 -161.5941716 -0.858004E-05 0.918E-03 0.13 1.1 T 12 -161.5941735 -0.183084E-05 0.367E-03 0.12 2.8 T 13 -161.5941738 -0.362611E-06 0.127E-03 0.13 8.2 T 14 -161.5941739 -0.424840E-07 0.596E-04 0.13 17.5 T 15 -161.5941739 0.331265E-07 0.114E-03 0.13 9.2 T 16 -161.5941739 -0.402436E-07 0.325E-04 0.13 32.1 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.040 sec * total energy : -159.7575138 Eh change -0.4036587E-02 Eh gradient norm : 0.0185039 Eh/α predicted -0.3311110E-02 ( -17.97%) displ. norm : 0.6852935 α lambda -0.4534202E-02 maximum displ.: 0.2938910 α in ANC's #14, #8, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -161.5764754 -0.161576E+03 0.694E-01 0.07 0.0 T 2 -161.3907853 0.185690E+00 0.321E+00 0.85 1.0 T 3 -161.5704115 -0.179626E+00 0.846E-01 0.46 1.0 T 4 -161.5927917 -0.223802E-01 0.358E-01 0.23 1.0 T 5 -161.5962911 -0.349942E-02 0.140E-01 0.14 1.0 T 6 -161.5966414 -0.350219E-03 0.104E-01 0.10 1.0 T 7 -161.5962062 0.435162E-03 0.141E-01 0.11 1.0 T 8 -161.5969066 -0.700370E-03 0.256E-02 0.12 1.0 T 9 -161.5968858 0.208032E-04 0.312E-02 0.12 1.0 T 10 -161.5969229 -0.371616E-04 0.700E-03 0.11 1.5 T 11 -161.5969234 -0.480799E-06 0.538E-03 0.12 1.9 T 12 -161.5969240 -0.563791E-06 0.149E-03 0.12 7.0 T 13 -161.5969240 0.103776E-07 0.189E-03 0.12 5.5 T 14 -161.5969241 -0.860909E-07 0.422E-04 0.12 24.7 T 15 -161.5969241 -0.370034E-08 0.237E-04 0.12 44.0 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.040 sec * total energy : -159.7612465 Eh change -0.3732737E-02 Eh gradient norm : 0.0154329 Eh/α predicted -0.3331795E-02 ( -10.74%) displ. norm : 0.7226326 α lambda -0.3796000E-02 maximum displ.: 0.3207563 α in ANC's #14, #8, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -161.5887655 -0.161589E+03 0.361E-01 0.10 0.0 T 2 -161.5356442 0.531213E-01 0.164E+00 0.36 1.0 T 3 -161.5888178 -0.531736E-01 0.305E-01 0.15 1.0 T 4 -161.5855444 0.327337E-02 0.443E-01 0.07 1.0 T 5 -161.5931164 -0.757194E-02 0.910E-02 0.12 1.0 T 6 -161.5931026 0.137522E-04 0.908E-02 0.10 1.0 T 7 -161.5933593 -0.256645E-03 0.285E-02 0.12 1.0 T 8 -161.5933841 -0.248654E-04 0.107E-02 0.11 1.0 T 9 -161.5933869 -0.277712E-05 0.108E-02 0.11 1.0 T 10 -161.5933879 -0.100712E-05 0.770E-03 0.11 1.4 T 11 -161.5933896 -0.167045E-05 0.399E-03 0.11 2.6 T 12 -161.5933900 -0.439052E-06 0.117E-03 0.11 8.9 T 13 -161.5933901 -0.310569E-07 0.739E-04 0.11 14.1 T 14 -161.5933901 0.627008E-08 0.912E-04 0.11 11.4 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.040 sec * total energy : -159.7642776 Eh change -0.3031084E-02 Eh gradient norm : 0.0140371 Eh/α predicted -0.2889140E-02 ( -4.68%) displ. norm : 0.6520263 α lambda -0.2673941E-02 maximum displ.: 0.3064734 α in ANC's #8, #14, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -161.5897628 -0.161590E+03 0.219E-01 0.12 0.0 T 2 -161.5839370 0.582587E-02 0.560E-01 0.13 1.0 T 3 -161.5860604 -0.212346E-02 0.425E-01 0.08 1.0 T 4 -161.5902885 -0.422812E-02 0.124E-01 0.14 1.0 T 5 -161.5898909 0.397599E-03 0.153E-01 0.10 1.0 T 6 -161.5907565 -0.865556E-03 0.343E-02 0.11 1.0 T 7 -161.5907968 -0.402849E-04 0.221E-02 0.12 1.0 T 8 -161.5908247 -0.278637E-04 0.562E-03 0.11 1.9 T 9 -161.5908257 -0.105421E-05 0.383E-03 0.11 2.7 T 10 -161.5908261 -0.381379E-06 0.140E-03 0.11 7.5 T 11 -161.5908261 0.352166E-07 0.196E-03 0.11 5.3 T 12 -161.5908262 -0.146181E-06 0.375E-04 0.11 27.8 T 13 -161.5908262 0.120983E-08 0.337E-04 0.11 31.0 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.040 sec * total energy : -159.7662458 Eh change -0.1968246E-02 Eh gradient norm : 0.0140388 Eh/α predicted -0.1905369E-02 ( -3.19%) displ. norm : 0.5056598 α lambda -0.1634286E-02 maximum displ.: 0.2614776 α in ANC's #8, #10, #14, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -161.5916184 -0.161592E+03 0.221E-01 0.15 0.0 T 2 -161.5240722 0.675462E-01 0.135E+00 0.11 1.0 T 3 -161.5925629 -0.684907E-01 0.183E-01 0.13 1.0 T 4 -161.5931424 -0.579503E-03 0.468E-02 0.12 1.0 T 5 -161.5930993 0.431205E-04 0.377E-02 0.11 1.0 T 6 -161.5930605 0.388293E-04 0.458E-02 0.12 1.0 T 7 -161.5931586 -0.981128E-04 0.983E-03 0.12 1.1 T 8 -161.5931541 0.449295E-05 0.854E-03 0.11 1.2 T 9 -161.5931587 -0.453881E-05 0.447E-03 0.12 2.3 T 10 -161.5931596 -0.917294E-06 0.137E-03 0.12 7.6 T 11 -161.5931597 -0.130715E-06 0.737E-04 0.12 14.2 T 12 -161.5931597 -0.130335E-07 0.339E-04 0.12 30.8 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.040 sec * total energy : -159.7673964 Eh change -0.1150514E-02 Eh gradient norm : 0.0117210 Eh/α predicted -0.1026087E-02 ( -10.81%) displ. norm : 0.4368483 α lambda -0.1077365E-02 maximum displ.: 0.2367392 α in ANC's #8, #10, #14, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -161.5966721 -0.161597E+03 0.170E-01 0.13 0.0 T 2 -161.5764404 0.202316E-01 0.861E-01 0.07 1.0 T 3 -161.5960253 -0.195849E-01 0.204E-01 0.15 1.0 T 4 -161.5970970 -0.107171E-02 0.319E-02 0.12 1.0 T 5 -161.5966617 0.435323E-03 0.743E-02 0.10 1.0 T 6 -161.5970984 -0.436702E-03 0.281E-02 0.12 1.0 T 7 -161.5971161 -0.176630E-04 0.993E-03 0.12 1.1 T 8 -161.5971185 -0.240213E-05 0.539E-03 0.12 1.9 T 9 -161.5971192 -0.702789E-06 0.359E-03 0.12 2.9 T 10 -161.5971196 -0.435767E-06 0.105E-03 0.12 9.9 T 11 -161.5971196 -0.432087E-07 0.697E-04 0.12 15.0 T 12 -161.5971197 -0.126612E-07 0.674E-04 0.12 15.5 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.040 sec * total energy : -159.7681182 Eh change -0.7218288E-03 Eh gradient norm : 0.0084083 Eh/α predicted -0.6414917E-03 ( -11.13%) displ. norm : 0.3423147 α lambda -0.5564264E-03 maximum displ.: 0.1876191 α in ANC's #8, #10, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -161.6000360 -0.161600E+03 0.115E-01 0.13 0.0 T 2 -161.5874293 0.126067E-01 0.647E-01 0.07 1.0 T 3 -161.6000737 -0.126444E-01 0.108E-01 0.13 1.0 T 4 -161.6003441 -0.270320E-03 0.270E-02 0.12 1.0 T 5 -161.6003171 0.269639E-04 0.283E-02 0.12 1.0 T 6 -161.6003149 0.218615E-05 0.249E-02 0.12 1.0 T 7 -161.6003477 -0.327719E-04 0.457E-03 0.12 2.3 T 8 -161.6003481 -0.451234E-06 0.206E-03 0.12 5.1 T 9 -161.6003480 0.154035E-06 0.304E-03 0.12 3.4 T 10 -161.6003484 -0.468682E-06 0.602E-04 0.12 17.3 T 11 -161.6003485 -0.676323E-08 0.385E-04 0.12 27.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.040 sec * total energy : -159.7685112 Eh change -0.3929963E-03 Eh gradient norm : 0.0063371 Eh/α predicted -0.3108143E-03 ( -20.91%) displ. norm : 0.3037639 α lambda -0.3605997E-03 maximum displ.: 0.1588316 α in ANC's #8, #10, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -161.6005311 -0.161601E+03 0.564E-02 0.12 0.0 T 2 -161.6003565 0.174588E-03 0.134E-01 0.11 1.0 T 3 -161.6004673 -0.110818E-03 0.642E-02 0.12 1.0 T 4 -161.6005150 -0.476943E-04 0.401E-02 0.11 1.0 T 5 -161.6004850 0.299717E-04 0.392E-02 0.12 1.0 T 6 -161.6005390 -0.540139E-04 0.180E-02 0.11 1.0 T 7 -161.6005560 -0.169828E-04 0.558E-03 0.12 1.9 T 8 -161.6005576 -0.162397E-05 0.117E-03 0.12 8.9 T 9 -161.6005577 -0.762615E-07 0.510E-04 0.12 20.5 T 10 -161.6005577 0.113337E-08 0.366E-04 0.12 28.5 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.040 sec * total energy : -159.7687793 Eh change -0.2681025E-03 Eh gradient norm : 0.0064488 Eh/α predicted -0.1969370E-03 ( -26.54%) displ. norm : 0.3056859 α lambda -0.2919661E-03 maximum displ.: 0.1576532 α in ANC's #8, #10, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -161.5988990 -0.161599E+03 0.847E-02 0.10 0.0 T 2 -161.5928084 0.609060E-02 0.474E-01 0.20 1.0 T 3 -161.5985527 -0.574432E-02 0.107E-01 0.14 1.0 T 4 -161.5991856 -0.632860E-03 0.230E-02 0.11 1.0 T 5 -161.5991785 0.712962E-05 0.208E-02 0.11 1.0 T 6 -161.5991959 -0.173950E-04 0.479E-03 0.11 2.2 T 7 -161.5991971 -0.124681E-05 0.200E-03 0.11 5.2 T 8 -161.5991970 0.897573E-07 0.188E-03 0.11 5.6 T 9 -161.5991972 -0.139914E-06 0.973E-04 0.11 10.7 T 10 -161.5991972 -0.520917E-07 0.409E-04 0.11 25.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.040 sec * total energy : -159.7689928 Eh change -0.2135399E-03 Eh gradient norm : 0.0054698 Eh/α predicted -0.1596249E-03 ( -25.25%) displ. norm : 0.2813566 α lambda -0.2142505E-03 maximum displ.: 0.1425529 α in ANC's #8, #1, #4, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -161.5972051 -0.161597E+03 0.868E-02 0.10 0.0 T 2 -161.5912266 0.597852E-02 0.488E-01 0.18 1.0 T 3 -161.5971254 -0.589881E-02 0.772E-02 0.13 1.0 T 4 -161.5973648 -0.239389E-03 0.432E-02 0.10 1.0 T 5 -161.5974452 -0.803283E-04 0.242E-02 0.11 1.0 T 6 -161.5974546 -0.941495E-05 0.803E-03 0.11 1.3 T 7 -161.5974554 -0.805664E-06 0.414E-03 0.11 2.5 T 8 -161.5974559 -0.523657E-06 0.172E-03 0.11 6.1 T 9 -161.5974560 -0.486721E-07 0.813E-04 0.11 12.8 T 10 -161.5974560 -0.241987E-07 0.429E-04 0.11 24.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.040 sec * total energy : -159.7691498 Eh change -0.1569220E-03 Eh gradient norm : 0.0044686 Eh/α predicted -0.1156082E-03 ( -26.33%) displ. norm : 0.2602282 α lambda -0.1730308E-03 maximum displ.: 0.1314144 α in ANC's #8, #1, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -161.5960806 -0.161596E+03 0.116E-01 0.09 0.0 T 2 -161.5849205 0.111601E-01 0.668E-01 0.23 1.0 T 3 -161.5951894 -0.102689E-01 0.151E-01 0.15 1.0 T 4 -161.5966888 -0.149940E-02 0.253E-02 0.10 1.0 T 5 -161.5966454 0.434453E-04 0.387E-02 0.10 1.0 T 6 -161.5966972 -0.518830E-04 0.904E-03 0.11 1.2 T 7 -161.5966976 -0.381260E-06 0.795E-03 0.11 1.3 T 8 -161.5966994 -0.177914E-05 0.290E-03 0.10 3.6 T 9 -161.5966999 -0.452369E-06 0.134E-03 0.10 7.8 T 10 -161.5966999 -0.663369E-07 0.476E-04 0.10 21.9 T 11 -161.5966999 0.896733E-09 0.382E-04 0.10 27.3 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.040 sec * total energy : -159.7692755 Eh change -0.1257646E-03 Eh gradient norm : 0.0044677 Eh/α predicted -0.9237768E-04 ( -26.55%) displ. norm : 0.2540496 α lambda -0.1515979E-03 maximum displ.: 0.1229249 α in ANC's #8, #1, #4, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -161.5967077 -0.161597E+03 0.732E-02 0.10 0.0 T 2 -161.5928582 0.384956E-02 0.394E-01 0.15 1.0 T 3 -161.5967968 -0.393858E-02 0.410E-02 0.11 1.0 T 4 -161.5968040 -0.722813E-05 0.354E-02 0.10 1.0 T 5 -161.5967962 0.781284E-05 0.268E-02 0.11 1.0 T 6 -161.5968426 -0.464782E-04 0.140E-02 0.10 1.0 T 7 -161.5968488 -0.610503E-05 0.433E-03 0.10 2.4 T 8 -161.5968491 -0.314767E-06 0.292E-03 0.10 3.6 T 9 -161.5968494 -0.368483E-06 0.766E-04 0.10 13.6 T 10 -161.5968495 -0.194459E-07 0.424E-04 0.10 24.6 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.040 sec * total energy : -159.7693872 Eh change -0.1116765E-03 Eh gradient norm : 0.0050214 Eh/α predicted -0.8069375E-04 ( -27.74%) displ. norm : 0.2752084 α lambda -0.1517739E-03 maximum displ.: 0.1272927 α in ANC's #8, #1, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -161.5976689 -0.161598E+03 0.583E-02 0.09 0.0 T 2 -161.5948930 0.277586E-02 0.296E-01 0.15 1.0 T 3 -161.5976631 -0.277009E-02 0.442E-02 0.11 1.0 T 4 -161.5976235 0.396438E-04 0.523E-02 0.09 1.0 T 5 -161.5977486 -0.125127E-03 0.331E-02 0.10 1.0 T 6 -161.5977809 -0.323039E-04 0.665E-03 0.10 1.6 T 7 -161.5977815 -0.579321E-06 0.614E-03 0.10 1.7 T 8 -161.5977824 -0.906507E-06 0.408E-03 0.10 2.6 T 9 -161.5977833 -0.895752E-06 0.977E-04 0.10 10.7 T 10 -161.5977833 -0.226383E-07 0.406E-04 0.10 25.7 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.040 sec * total energy : -159.7694964 Eh change -0.1092549E-03 Eh gradient norm : 0.0062205 Eh/α predicted -0.8163724E-04 ( -25.28%) displ. norm : 0.2764754 α lambda -0.1417657E-03 maximum displ.: 0.1282640 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -161.5989883 -0.161599E+03 0.388E-02 0.10 0.0 T 2 -161.5987019 0.286464E-03 0.836E-02 0.08 1.0 T 3 -161.5988822 -0.180320E-03 0.698E-02 0.10 1.0 T 4 -161.5989841 -0.101900E-03 0.256E-02 0.10 1.0 T 5 -161.5989658 0.183097E-04 0.286E-02 0.09 1.0 T 6 -161.5990051 -0.393286E-04 0.556E-03 0.10 1.9 T 7 -161.5990055 -0.363397E-06 0.249E-03 0.10 4.2 T 8 -161.5990056 -0.863267E-07 0.122E-03 0.10 8.5 T 9 -161.5990056 -0.780767E-08 0.609E-04 0.10 17.1 T 10 -161.5990056 -0.688095E-08 0.394E-04 0.10 26.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.040 sec * total energy : -159.7695970 Eh change -0.1006022E-03 Eh gradient norm : 0.0058708 Eh/α predicted -0.7630196E-04 ( -24.15%) displ. norm : 0.2591491 α lambda -0.1316320E-03 maximum displ.: 0.1263630 α in ANC's #1, #8, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -161.6002361 -0.161600E+03 0.646E-02 0.10 0.0 T 2 -161.5942850 0.595104E-02 0.422E-01 0.06 1.0 T 3 -161.6003350 -0.604995E-02 0.285E-02 0.10 1.0 T 4 -161.6002802 0.547801E-04 0.397E-02 0.09 1.0 T 5 -161.6003013 -0.211313E-04 0.389E-02 0.10 1.0 T 6 -161.6003556 -0.543061E-04 0.915E-03 0.10 1.1 T 7 -161.6003580 -0.240051E-05 0.919E-03 0.09 1.1 T 8 -161.6003623 -0.429792E-05 0.335E-03 0.09 3.1 T 9 -161.6003627 -0.334983E-06 0.102E-03 0.09 10.2 T 10 -161.6003627 -0.331822E-07 0.880E-04 0.09 11.8 T 11 -161.6003628 -0.403740E-07 0.254E-04 0.09 41.1 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.040 sec * total energy : -159.7696874 Eh change -0.9038866E-04 Eh gradient norm : 0.0040242 Eh/α predicted -0.7023745E-04 ( -22.29%) displ. norm : 0.2437500 α lambda -0.1116066E-03 maximum displ.: 0.1243741 α in ANC's #1, #4, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -161.6007044 -0.161601E+03 0.541E-02 0.10 0.0 T 2 -161.5949811 0.572325E-02 0.389E-01 0.06 1.0 T 3 -161.6007622 -0.578103E-02 0.401E-02 0.09 1.0 T 4 -161.6008031 -0.409753E-04 0.305E-02 0.09 1.0 T 5 -161.6006565 0.146650E-03 0.545E-02 0.10 1.0 T 6 -161.6008114 -0.154855E-03 0.108E-02 0.09 1.0 T 7 -161.6008126 -0.122228E-05 0.692E-03 0.09 1.5 T 8 -161.6008164 -0.381759E-05 0.245E-03 0.09 4.3 T 9 -161.6008165 -0.975583E-07 0.124E-03 0.09 8.4 T 10 -161.6008166 -0.929518E-07 0.657E-04 0.09 15.9 T 11 -161.6008166 -0.183477E-07 0.302E-04 0.09 34.6 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.040 sec * total energy : -159.7697664 Eh change -0.7900006E-04 Eh gradient norm : 0.0038002 Eh/α predicted -0.5912105E-04 ( -25.16%) displ. norm : 0.2394581 α lambda -0.1039406E-03 maximum displ.: 0.1256764 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -161.6009115 -0.161601E+03 0.641E-02 0.10 0.0 T 2 -161.5910594 0.985209E-02 0.505E-01 0.05 1.0 T 3 -161.6010271 -0.996773E-02 0.441E-02 0.09 1.0 T 4 -161.6010613 -0.341948E-04 0.271E-02 0.09 1.0 T 5 -161.6009693 0.920563E-04 0.462E-02 0.10 1.0 T 6 -161.6010782 -0.108904E-03 0.695E-03 0.09 1.5 T 7 -161.6010778 0.337786E-06 0.631E-03 0.09 1.7 T 8 -161.6010818 -0.399664E-05 0.160E-03 0.09 6.5 T 9 -161.6010817 0.116709E-06 0.170E-03 0.09 6.1 T 10 -161.6010819 -0.165809E-06 0.678E-04 0.09 15.4 T 11 -161.6010819 -0.144249E-07 0.321E-04 0.09 32.4 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.040 sec * total energy : -159.7698444 Eh change -0.7796964E-04 Eh gradient norm : 0.0044140 Eh/α predicted -0.5495340E-04 ( -29.52%) displ. norm : 0.2670121 α lambda -0.1107094E-03 maximum displ.: 0.1407709 α in ANC's #1, #4, #2, ... * RMSD in coord.: 0.5910041 α energy gain -0.3745944E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0008473312068809E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010243 0.010334 0.010618 0.010725 0.010938 0.011137 0.011349 0.011489 0.011736 0.011854 0.012088 Highest eigenvalues 2.086261 2.120927 2.130375 2.152073 2.170815 2.173940 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -161.6003629 -0.161600E+03 0.538E-02 0.10 0.0 T 2 -161.5941159 0.624703E-02 0.396E-01 0.05 1.0 T 3 -161.6003930 -0.627707E-02 0.495E-02 0.08 1.0 T 4 -161.6004755 -0.825059E-04 0.230E-02 0.09 1.0 T 5 -161.6003504 0.125035E-03 0.471E-02 0.10 1.0 T 6 -161.6004786 -0.128151E-03 0.435E-03 0.09 2.4 T 7 -161.6004782 0.412430E-06 0.449E-03 0.09 2.3 T 8 -161.6004799 -0.168846E-05 0.181E-03 0.09 5.8 T 9 -161.6004799 -0.676344E-07 0.136E-03 0.09 7.7 T 10 -161.6004800 -0.796987E-07 0.794E-04 0.09 13.1 T 11 -161.6004800 -0.252273E-07 0.272E-04 0.09 38.3 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.040 sec * total energy : -159.7699284 Eh change -0.8394606E-04 Eh gradient norm : 0.0045621 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0505580 α lambda -0.4688537E-04 maximum displ.: 0.0179714 α in ANC's #11, #2, #26, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -161.6005314 -0.161601E+03 0.115E-02 0.09 0.0 T 2 -161.6004895 0.418632E-04 0.386E-02 0.09 1.0 T 3 -161.6005301 -0.405937E-04 0.124E-02 0.09 1.0 T 4 -161.6005331 -0.295487E-05 0.694E-03 0.09 1.5 T 5 -161.6005327 0.387384E-06 0.362E-03 0.09 2.9 T 6 -161.6005325 0.197663E-06 0.356E-03 0.09 2.9 T 7 -161.6005332 -0.713299E-06 0.934E-04 0.09 11.2 T 8 -161.6005332 -0.530179E-07 0.261E-04 0.09 40.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.040 sec * total energy : -159.7699805 Eh change -0.5215551E-04 Eh gradient norm : 0.0024498 Eh/α predicted -0.3128350E-04 ( -40.02%) displ. norm : 0.1708148 α lambda -0.1366152E-03 maximum displ.: 0.0651688 α in ANC's #11, #2, #13, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -161.6001296 -0.161600E+03 0.336E-02 0.09 0.0 T 2 -161.5994443 0.685315E-03 0.146E-01 0.11 1.0 T 3 -161.6001520 -0.707711E-03 0.189E-02 0.09 1.0 T 4 -161.6000970 0.549309E-04 0.351E-02 0.08 1.0 T 5 -161.6001365 -0.395016E-04 0.172E-02 0.09 1.0 T 6 -161.6001543 -0.177535E-04 0.572E-03 0.09 1.8 T 7 -161.6001542 0.116690E-06 0.309E-03 0.09 3.4 T 8 -161.6001545 -0.291897E-06 0.201E-03 0.09 5.2 T 9 -161.6001546 -0.148899E-06 0.690E-04 0.09 15.1 T 10 -161.6001546 -0.377540E-08 0.500E-04 0.09 20.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.040 sec * total energy : -159.7700703 Eh change -0.8977810E-04 Eh gradient norm : 0.0031528 Eh/α predicted -0.7030161E-04 ( -21.69%) displ. norm : 0.1486574 α lambda -0.6661916E-04 maximum displ.: 0.0589121 α in ANC's #2, #11, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -161.5997689 -0.161600E+03 0.229E-02 0.09 0.0 T 2 -161.5995148 0.254111E-03 0.861E-02 0.10 1.0 T 3 -161.5997770 -0.262277E-03 0.170E-02 0.09 1.0 T 4 -161.5997551 0.219238E-04 0.237E-02 0.09 1.0 T 5 -161.5997763 -0.212081E-04 0.723E-03 0.09 1.4 T 6 -161.5997786 -0.232624E-05 0.366E-03 0.09 2.8 T 7 -161.5997788 -0.121113E-06 0.196E-03 0.09 5.3 T 8 -161.5997789 -0.100705E-06 0.153E-03 0.09 6.8 T 9 -161.5997790 -0.917013E-07 0.424E-04 0.09 24.6 T 10 -161.5997790 -0.390023E-08 0.258E-04 0.09 40.4 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.040 sec * total energy : -159.7701249 Eh change -0.5464371E-04 Eh gradient norm : 0.0047053 Eh/α predicted -0.3404585E-04 ( -37.69%) displ. norm : 0.3170981 α lambda -0.1383831E-03 maximum displ.: 0.1307579 α in ANC's #2, #11, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -161.5988214 -0.161599E+03 0.433E-02 0.09 0.0 T 2 -161.5984749 0.346436E-03 0.984E-02 0.10 1.0 T 3 -161.5987493 -0.274378E-03 0.681E-02 0.08 1.0 T 4 -161.5988120 -0.626977E-04 0.356E-02 0.08 1.0 T 5 -161.5988402 -0.282404E-04 0.120E-02 0.09 1.0 T 6 -161.5988467 -0.640821E-05 0.548E-03 0.09 1.9 T 7 -161.5988472 -0.562791E-06 0.373E-03 0.09 2.8 T 8 -161.5988475 -0.280096E-06 0.343E-03 0.09 3.0 T 9 -161.5988481 -0.572757E-06 0.864E-04 0.09 12.1 T 10 -161.5988481 -0.165633E-07 0.499E-04 0.09 20.9 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.040 sec * total energy : -159.7702150 Eh change -0.9004196E-04 Eh gradient norm : 0.0082949 Eh/α predicted -0.7615584E-04 ( -15.42%) displ. norm : 0.1692904 α lambda -0.9934816E-04 maximum displ.: 0.0790047 α in ANC's #2, #5, #11, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -161.5991976 -0.161599E+03 0.240E-02 0.09 0.0 T 2 -161.5991581 0.395528E-04 0.551E-02 0.08 1.0 T 3 -161.5991798 -0.216931E-04 0.301E-02 0.09 1.0 T 4 -161.5991852 -0.539499E-05 0.240E-02 0.08 1.0 T 5 -161.5991875 -0.229283E-05 0.177E-02 0.09 1.0 T 6 -161.5991993 -0.118090E-04 0.889E-03 0.09 1.2 T 7 -161.5992044 -0.513076E-05 0.134E-03 0.09 7.8 T 8 -161.5992045 -0.982105E-07 0.615E-04 0.09 16.9 T 9 -161.5992045 -0.281766E-07 0.256E-04 0.09 40.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.040 sec * total energy : -159.7702979 Eh change -0.8295607E-04 Eh gradient norm : 0.0068544 Eh/α predicted -0.5113757E-04 ( -38.36%) displ. norm : 0.2595065 α lambda -0.1876882E-03 maximum displ.: 0.1321829 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -161.6006954 -0.161601E+03 0.492E-02 0.09 0.0 T 2 -161.5994522 0.124315E-02 0.227E-01 0.07 1.0 T 3 -161.6006920 -0.123974E-02 0.409E-02 0.09 1.0 T 4 -161.6006964 -0.440968E-05 0.330E-02 0.08 1.0 T 5 -161.6006432 0.531786E-04 0.460E-02 0.09 1.0 T 6 -161.6007360 -0.928317E-04 0.107E-02 0.09 1.0 T 7 -161.6007388 -0.274937E-05 0.581E-03 0.09 1.8 T 8 -161.6007400 -0.120251E-05 0.336E-03 0.09 3.1 T 9 -161.6007405 -0.552192E-06 0.102E-03 0.09 10.2 T 10 -161.6007406 -0.359032E-07 0.544E-04 0.09 19.2 T 11 -161.6007406 -0.455208E-08 0.300E-04 0.09 34.7 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.040 sec * total energy : -159.7704163 Eh change -0.1183281E-03 Eh gradient norm : 0.0031693 Eh/α predicted -0.1001646E-03 ( -15.35%) displ. norm : 0.4112554 α lambda -0.1314698E-03 maximum displ.: 0.2025437 α in ANC's #2, #5, #11, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -161.5991223 -0.161599E+03 0.610E-02 0.09 0.0 T 2 -161.5979170 0.120535E-02 0.236E-01 0.07 1.0 T 3 -161.5991040 -0.118706E-02 0.480E-02 0.09 1.0 T 4 -161.5990101 0.939022E-04 0.611E-02 0.08 1.0 T 5 -161.5990287 -0.186380E-04 0.582E-02 0.09 1.0 T 6 -161.5991717 -0.142980E-03 0.155E-02 0.09 1.0 T 7 -161.5991814 -0.969032E-05 0.382E-03 0.09 2.7 T 8 -161.5991809 0.537034E-06 0.453E-03 0.09 2.3 T 9 -161.5991819 -0.995509E-06 0.144E-03 0.09 7.3 T 10 -161.5991819 -0.730809E-07 0.523E-04 0.09 20.0 T 11 -161.5991819 0.833120E-08 0.589E-04 0.09 17.7 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.040 sec * total energy : -159.7704627 Eh change -0.4639733E-04 Eh gradient norm : 0.0101451 Eh/α predicted -0.7685262E-04 ( 65.64%) displ. norm : 0.0574109 α lambda -0.1104804E-03 maximum displ.: 0.0220226 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -161.6005665 -0.161601E+03 0.228E-02 0.09 0.0 T 2 -161.5997605 0.806045E-03 0.158E-01 0.07 1.0 T 3 -161.6005782 -0.817684E-03 0.134E-02 0.09 1.0 T 4 -161.6005798 -0.157743E-05 0.110E-02 0.09 1.0 T 5 -161.6005659 0.138483E-04 0.191E-02 0.09 1.0 T 6 -161.6005841 -0.181538E-04 0.281E-03 0.09 3.7 T 7 -161.6005837 0.329453E-06 0.327E-03 0.09 3.2 T 8 -161.6005842 -0.499733E-06 0.800E-04 0.09 13.0 T 9 -161.6005843 -0.205673E-07 0.269E-04 0.09 38.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.040 sec * total energy : -159.7705367 Eh change -0.7402054E-04 Eh gradient norm : 0.0040177 Eh/α predicted -0.5542217E-04 ( -25.13%) displ. norm : 0.2328433 α lambda -0.9197539E-04 maximum displ.: 0.1312656 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -161.6010679 -0.161601E+03 0.459E-02 0.09 0.0 T 2 -161.5987318 0.233611E-02 0.286E-01 0.06 1.0 T 3 -161.6011021 -0.237029E-02 0.237E-02 0.09 1.0 T 4 -161.6010434 0.587008E-04 0.361E-02 0.08 1.0 T 5 -161.6010664 -0.229831E-04 0.385E-02 0.09 1.0 T 6 -161.6011177 -0.513355E-04 0.975E-03 0.09 1.1 T 7 -161.6011194 -0.169397E-05 0.638E-03 0.09 1.6 T 8 -161.6011217 -0.222715E-05 0.659E-04 0.09 15.8 T 9 -161.6011216 0.662286E-08 0.594E-04 0.09 17.6 T 10 -161.6011216 0.593531E-09 0.602E-04 0.09 17.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.040 sec * total energy : -159.7706097 Eh change -0.7306174E-04 Eh gradient norm : 0.0025744 Eh/α predicted -0.4848419E-04 ( -33.64%) displ. norm : 0.3666094 α lambda -0.1080143E-03 maximum displ.: 0.2044339 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -161.6006897 -0.161601E+03 0.578E-02 0.09 0.0 T 2 -161.5973632 0.332649E-02 0.338E-01 0.06 1.0 T 3 -161.6007370 -0.337384E-02 0.303E-02 0.09 1.0 T 4 -161.6005679 0.169090E-03 0.560E-02 0.08 1.0 T 5 -161.6006468 -0.788432E-04 0.559E-02 0.09 1.0 T 6 -161.6007574 -0.110634E-03 0.125E-02 0.09 1.0 T 7 -161.6007614 -0.395407E-05 0.824E-03 0.08 1.3 T 8 -161.6007650 -0.367447E-05 0.924E-04 0.09 11.3 T 9 -161.6007650 0.134495E-07 0.794E-04 0.09 13.1 T 10 -161.6007650 -0.242269E-08 0.817E-04 0.09 12.8 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.040 sec * total energy : -159.7706888 Eh change -0.7909472E-04 Eh gradient norm : 0.0025992 Eh/α predicted -0.6126705E-04 ( -22.54%) displ. norm : 0.2685920 α lambda -0.6054001E-04 maximum displ.: 0.1516718 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -161.6009606 -0.161601E+03 0.325E-02 0.09 0.0 T 2 -161.6001905 0.770167E-03 0.160E-01 0.07 1.0 T 3 -161.6009757 -0.785266E-03 0.165E-02 0.09 1.0 T 4 -161.6009549 0.208031E-04 0.256E-02 0.08 1.0 T 5 -161.6009220 0.328696E-04 0.334E-02 0.09 1.0 T 6 -161.6009785 -0.564937E-04 0.317E-03 0.09 3.3 T 7 -161.6009779 0.668660E-06 0.405E-03 0.09 2.6 T 8 -161.6009788 -0.962357E-06 0.745E-04 0.09 14.0 T 9 -161.6009789 -0.259963E-07 0.345E-04 0.09 30.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.040 sec * total energy : -159.7707342 Eh change -0.4536290E-04 Eh gradient norm : 0.0032852 Eh/α predicted -0.3245788E-04 ( -28.45%) displ. norm : 0.2408029 α lambda -0.5671943E-04 maximum displ.: 0.1343183 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -161.6018121 -0.161602E+03 0.227E-02 0.09 0.0 T 2 -161.6015183 0.293810E-03 0.794E-02 0.07 1.0 T 3 -161.6018148 -0.296486E-03 0.163E-02 0.08 1.0 T 4 -161.6017602 0.545219E-04 0.307E-02 0.09 1.0 T 5 -161.6018152 -0.549578E-04 0.965E-03 0.09 1.1 T 6 -161.6018199 -0.468703E-05 0.271E-03 0.09 3.8 T 7 -161.6018201 -0.241070E-06 0.216E-03 0.09 4.8 T 8 -161.6018203 -0.212852E-06 0.669E-04 0.09 15.6 T 9 -161.6018203 -0.648672E-08 0.447E-04 0.09 23.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.040 sec * total energy : -159.7707776 Eh change -0.4338621E-04 Eh gradient norm : 0.0027975 Eh/α predicted -0.3000532E-04 ( -30.84%) displ. norm : 0.3322712 α lambda -0.6023831E-04 maximum displ.: 0.1854934 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -161.6017452 -0.161602E+03 0.300E-02 0.09 0.0 T 2 -161.6016916 0.536610E-04 0.314E-02 0.08 1.0 T 3 -161.6014883 0.203237E-03 0.773E-02 0.10 1.0 T 4 -161.6017204 -0.232096E-03 0.241E-02 0.09 1.0 T 5 -161.6017477 -0.272789E-04 0.159E-02 0.09 1.0 T 6 -161.6017512 -0.352152E-05 0.280E-03 0.09 3.7 T 7 -161.6017513 -0.328105E-07 0.269E-03 0.09 3.9 T 8 -161.6017515 -0.221688E-06 0.138E-03 0.09 7.5 T 9 -161.6017516 -0.866517E-07 0.349E-04 0.09 29.9 T 10 -161.6017516 -0.317272E-09 0.311E-04 0.09 33.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.040 sec * total energy : -159.7708197 Eh change -0.4211388E-04 Eh gradient norm : 0.0028269 Eh/α predicted -0.3344505E-04 ( -20.58%) displ. norm : 0.2326526 α lambda -0.5593571E-04 maximum displ.: 0.1190059 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -161.6030783 -0.161603E+03 0.359E-02 0.09 0.0 T 2 -161.6027419 0.336375E-03 0.146E-01 0.10 1.0 T 3 -161.6030577 -0.315760E-03 0.270E-02 0.08 1.0 T 4 -161.6030324 0.252725E-04 0.350E-02 0.09 1.0 T 5 -161.6030904 -0.580395E-04 0.188E-02 0.09 1.0 T 6 -161.6030992 -0.870473E-05 0.467E-03 0.09 2.2 T 7 -161.6030997 -0.582684E-06 0.350E-03 0.09 3.0 T 8 -161.6031004 -0.623570E-06 0.123E-03 0.09 8.4 T 9 -161.6031004 -0.736753E-07 0.379E-04 0.09 27.5 T 10 -161.6031004 0.104590E-07 0.609E-04 0.09 17.1 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.040 sec * total energy : -159.7708476 Eh change -0.2788259E-04 Eh gradient norm : 0.0028273 Eh/α predicted -0.2948528E-04 ( 5.75%) displ. norm : 0.1973409 α lambda -0.2638587E-04 maximum displ.: 0.1081970 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -161.6023205 -0.161602E+03 0.185E-02 0.09 0.0 T 2 -161.6023080 0.124607E-04 0.247E-02 0.09 1.0 T 3 -161.6023125 -0.450398E-05 0.150E-02 0.09 1.0 T 4 -161.6022820 0.305860E-04 0.362E-02 0.08 1.0 T 5 -161.6023228 -0.408705E-04 0.922E-03 0.09 1.1 T 6 -161.6023235 -0.653796E-06 0.193E-03 0.09 5.4 T 7 -161.6023235 -0.489187E-07 0.164E-03 0.09 6.4 T 8 -161.6023236 -0.761437E-07 0.905E-04 0.09 11.5 T 9 -161.6023236 -0.359459E-07 0.225E-04 0.09 46.4 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.040 sec * total energy : -159.7708650 Eh change -0.1742295E-04 Eh gradient norm : 0.0017478 Eh/α predicted -0.1370828E-04 ( -21.32%) displ. norm : 0.1598376 α lambda -0.1913539E-04 maximum displ.: 0.0765458 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -161.6019320 -0.161602E+03 0.218E-02 0.09 0.0 T 2 -161.6017388 0.193233E-03 0.949E-02 0.10 1.0 T 3 -161.6019324 -0.193635E-03 0.154E-02 0.09 1.0 T 4 -161.6019289 0.348020E-05 0.146E-02 0.09 1.0 T 5 -161.6019209 0.800399E-05 0.201E-02 0.09 1.0 T 6 -161.6019394 -0.184901E-04 0.172E-03 0.09 6.1 T 7 -161.6019394 -0.553547E-08 0.136E-03 0.09 7.7 T 8 -161.6019395 -0.571191E-07 0.611E-04 0.09 17.1 T 9 -161.6019395 -0.165263E-07 0.213E-04 0.09 48.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.040 sec * total energy : -159.7708851 Eh change -0.2010991E-04 Eh gradient norm : 0.0017908 Eh/α predicted -0.9677328E-05 ( -51.88%) displ. norm : 0.1207826 α lambda -0.1579257E-04 maximum displ.: 0.0586183 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -161.6018320 -0.161602E+03 0.231E-02 0.09 0.0 T 2 -161.6014211 0.410945E-03 0.127E-01 0.10 1.0 T 3 -161.6018423 -0.421229E-03 0.993E-03 0.09 1.0 T 4 -161.6018408 0.148088E-05 0.119E-02 0.09 1.0 T 5 -161.6018234 0.174104E-04 0.204E-02 0.08 1.0 T 6 -161.6018437 -0.202881E-04 0.134E-03 0.09 7.8 T 7 -161.6018438 -0.443484E-07 0.849E-04 0.09 12.3 T 8 -161.6018438 -0.317829E-07 0.284E-04 0.09 36.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.040 sec * total energy : -159.7709005 Eh change -0.1542869E-04 Eh gradient norm : 0.0013996 Eh/α predicted -0.7951777E-05 ( -48.46%) displ. norm : 0.1463322 α lambda -0.1011054E-04 maximum displ.: 0.0722731 α in ANC's #6, #2, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -161.6015947 -0.161602E+03 0.252E-02 0.08 0.0 T 2 -161.6007893 0.805459E-03 0.160E-01 0.11 1.0 T 3 -161.6015949 -0.805626E-03 0.207E-02 0.09 1.0 T 4 -161.6016060 -0.111013E-04 0.149E-02 0.08 1.0 T 5 -161.6016139 -0.786393E-05 0.102E-02 0.09 1.0 T 6 -161.6016174 -0.353050E-05 0.414E-03 0.09 2.5 T 7 -161.6016179 -0.483100E-06 0.953E-04 0.09 10.9 T 8 -161.6016179 -0.431096E-07 0.695E-04 0.09 15.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.040 sec * total energy : -159.7709109 Eh change -0.1035648E-04 Eh gradient norm : 0.0010601 Eh/α predicted -0.5105375E-05 ( -50.70%) displ. norm : 0.1300557 α lambda -0.8874697E-05 maximum displ.: 0.0646503 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -161.6017788 -0.161602E+03 0.204E-02 0.08 0.0 T 2 -161.6014564 0.322357E-03 0.107E-01 0.10 1.0 T 3 -161.6017870 -0.330550E-03 0.999E-03 0.09 1.0 T 4 -161.6017868 0.214437E-06 0.883E-03 0.09 1.2 T 5 -161.6017862 0.526161E-06 0.489E-03 0.09 2.1 T 6 -161.6017867 -0.436904E-06 0.434E-03 0.09 2.4 T 7 -161.6017876 -0.951425E-06 0.578E-04 0.09 18.0 T 8 -161.6017876 -0.180693E-07 0.469E-04 0.09 22.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.040 sec * total energy : -159.7709197 Eh change -0.8836292E-05 Eh gradient norm : 0.0008243 Eh/α predicted -0.4471825E-05 ( -49.39%) displ. norm : 0.1042661 α lambda -0.6249905E-05 maximum displ.: 0.0508046 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -161.6021126 -0.161602E+03 0.186E-02 0.08 0.0 T 2 -161.6016228 0.489775E-03 0.116E-01 0.11 1.0 T 3 -161.6021093 -0.486516E-03 0.166E-02 0.09 1.0 T 4 -161.6021201 -0.107572E-04 0.111E-02 0.08 1.0 T 5 -161.6021262 -0.610764E-05 0.728E-03 0.09 1.4 T 6 -161.6021266 -0.463093E-06 0.281E-03 0.09 3.7 T 7 -161.6021269 -0.237554E-06 0.846E-04 0.09 12.3 T 8 -161.6021269 -0.143604E-07 0.793E-04 0.09 13.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.040 sec * total energy : -159.7709259 Eh change -0.6199530E-05 Eh gradient norm : 0.0009064 Eh/α predicted -0.3142262E-05 ( -49.31%) displ. norm : 0.0750225 α lambda -0.3901842E-05 maximum displ.: 0.0379214 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -161.6020805 -0.161602E+03 0.882E-03 0.09 0.0 T 2 -161.6020434 0.371385E-04 0.305E-02 0.09 1.0 T 3 -161.6020805 -0.370973E-04 0.954E-03 0.09 1.1 T 4 -161.6020798 0.688311E-06 0.679E-03 0.09 1.5 T 5 -161.6020797 0.149535E-06 0.711E-03 0.09 1.5 T 6 -161.6020819 -0.220453E-05 0.119E-03 0.09 8.7 T 7 -161.6020819 -0.104530E-07 0.103E-03 0.09 10.1 T 8 -161.6020819 -0.405926E-07 0.253E-04 0.09 41.2 T 9 -161.6020819 -0.130828E-08 0.117E-04 0.09 88.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.040 sec * total energy : -159.7709303 Eh change -0.4404253E-05 Eh gradient norm : 0.0005900 Eh/α predicted -0.1956963E-05 ( -55.57%) displ. norm : 0.0753687 α lambda -0.3995174E-05 maximum displ.: 0.0372332 α in ANC's #1, #6, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 42 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0385454 Eh -24.1876 kcal/mol total RMSD : 0.7789035 a0 0.4122 Å total power (kW/mol): -2.4095440 (step) -12.6870 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.977 sec optimizer setup ... 0 min, 0.001 sec ( 0.016%) model hessian ... 0 min, 0.333 sec ( 4.181%) ANC generation ... 0 min, 0.017 sec ( 0.216%) coordinate transformation ... 0 min, 0.007 sec ( 0.088%) single point calculation ... 0 min, 7.502 sec ( 94.050%) optimization log ... 0 min, 0.084 sec ( 1.050%) hessian update ... 0 min, 0.003 sec ( 0.038%) rational function ... 0 min, 0.016 sec ( 0.201%) ================ final structure: ================ 92 xtb: 6.5.1 (b24c23e) N -4.02402189246018 -1.22044199358823 4.89601729861084 Mo -4.28430189548595 0.59700294346913 5.47995464998334 N -4.98163986178976 0.34173199447165 7.25949369631139 C -4.12608389211678 -0.05277925928710 8.35943964636467 C -2.94843931973299 -0.82459983627712 7.77480808976451 N -2.49389121922272 -0.17365500858514 6.52720601973666 C -1.79638809412290 -1.16421437831257 5.69128383365249 C -2.86649015332871 -2.06442804978117 5.06738682724310 C -1.61229613813209 0.96593994933849 6.83722129035972 C -1.66498548977790 1.96503727342388 5.67769988130736 N -3.05243282340453 2.04152541971426 5.28633727459041 H -2.52283353523015 -2.46673781253367 4.10278680713670 H -3.09907890536841 -2.93074459191147 5.70744988345376 H -1.26826486578831 -0.62318839510106 4.90242699336044 H -1.07269098830236 -1.73525263602103 6.28380950835024 H -1.29138414983600 2.93884337902774 6.01553190338483 H -1.03926999587435 1.64201929600411 4.83138481430282 H -2.01399941192672 1.47104290650234 7.71917256465492 H -0.59011184553293 0.62832536787106 7.04101763042033 H -4.67058346054848 -0.69019918542922 9.06968908076257 H -3.78294536164491 0.84053276696398 8.90260773786799 H -3.29209848501271 -1.83139865428317 7.52843647982015 H -2.12298290022525 -0.89300309025142 8.49188946333143 C -1.48868489224152 3.73973934391793 0.32440333355363 C -2.86260379907477 3.86581045853069 0.91532455330015 O -3.42182737972873 4.97016007598152 0.95510327597617 C -3.52369796759279 2.68632349854758 1.45720388645777 C -4.90775034903836 2.77475568745521 1.68789848805052 C -5.63609118524545 1.77450849227497 2.29102027016971 O -6.97174703115414 1.91814095318649 2.41575705463161 C -4.96994865128446 0.61116286945624 2.78717993211346 C -5.71215605037823 -0.32688466743990 3.61058635450612 O -6.95201610192184 -0.19343072962489 3.86225824335619 C -5.02554158345206 -1.64497990732964 3.96728776171998 C -3.59317771361256 0.48326176202793 2.47124357382146 C -2.88840917519199 1.47013143932102 1.80860447534870 O -1.56950048106883 1.29109873733386 1.53120475663992 C -8.28060071834529 8.50739593282244 2.59672893765042 C -8.76837859150811 7.19497928274308 3.14375131647980 O -9.98679815128687 7.00067088028813 3.27624118878749 C -7.79153488818654 6.18526767673911 3.50944713594405 C -6.41215309912057 6.35720792674627 3.30206000751308 C -5.48597018664255 5.41958782589867 3.68899764518731 O -4.14994009755083 5.63287217247495 3.47190810110012 C -5.91591714958705 4.21523396439993 4.30973423401954 C -5.01963411391392 3.18844376731854 4.72926847401022 O -5.42604644732325 2.00815399618705 5.01109813422407 C -3.53244208297700 3.33696782140467 4.88283920911832 C -7.29498466500800 4.02000223741941 4.47745145691542 C -8.22171549397747 4.97321586525617 4.10651800171842 O -9.52526220781476 4.73070103878183 4.34861229736735 C -10.88916265089330 6.85678433455739 7.33757207105090 C -9.44671078551002 6.85669178520659 6.89068429261591 O -8.98416833524374 7.82184407388031 6.30328834526932 C -8.58086772470940 5.69842875797408 7.21172108537199 C -7.21241319068171 5.96885131218366 7.24694461386242 C -6.26091889070505 4.99446169132796 7.49162398526642 O -4.96625606149440 5.34901142920471 7.51157362139107 C -6.68137461160958 3.65290831936297 7.68778786316090 C -5.68771107505427 2.60179270263517 7.72903946141028 O -4.46839457328705 2.84023222928033 7.72417704577044 C -6.11162536090260 1.13497615465350 7.67316501984354 C -8.05724956823061 3.38963791121351 7.68623054332931 C -9.00297398096262 4.37129425439025 7.44829371813282 O -10.29065215184024 3.95573104798752 7.42665678612901 H -0.77142891577095 3.52564950976281 1.11388431197166 H -1.22241742197931 4.67544702175264 -0.16157040551404 H -1.45321352889449 2.92011166270725 -0.38786666893464 H -5.42936468315210 3.66317975649368 1.36480525053341 H -7.27475479119704 1.16438220549501 2.99772271614370 H -5.76452779638073 -2.33120092949170 4.41417621908015 H -4.60385220806044 -2.12889658642858 3.07042518783491 H -3.07962989770077 -0.44515784855718 2.69027283712691 H -1.29920124492141 0.39779868698762 1.78767227987576 H -7.64533942019463 8.99327167406572 3.33364101738885 H -7.70936590282223 8.35053225252997 1.68483466302004 H -9.13790862410831 9.14151990342297 2.38434640742908 H -6.04817300755820 7.24910859750914 2.81747838107996 H -3.95887758749024 5.62669246323131 2.50739849043779 H -3.08660350793335 3.66642851423540 3.93122428329342 H -3.29373932098861 4.10774711584266 5.62946857566306 H -7.65009726754388 3.10204068685970 4.91947527144827 H -10.01807049679929 5.51100149626945 3.97425855161337 H -11.51563639223813 6.44685951384523 6.54366714416597 H -11.03309178941633 6.30375287911108 8.26147700670170 H -11.19884072045548 7.89135665663373 7.47706470049708 H -6.88150102376907 6.97958569106739 7.06320061520851 H -4.44652055249666 4.51612543647967 7.64764431490132 H -6.91802249854236 1.01357073779926 6.94235162432763 H -6.48454435132584 0.83043190180184 8.66056220347803 H -8.42637064261489 2.38960825432540 7.84403087504523 H -10.85418750530482 4.60922693521395 6.99495221913781 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9266 N1-C8=1.4428 N1-C34=1.4303 Mo2-N1=1.9266 Mo2-N3=1.9283 Mo2-N6=2.2127 Mo2-N11=1.9083 Mo2-C31=2.7787 Mo2-C32=2.5272 Mo2-C34=2.8043 Mo2-C46=2.7964 Mo2-O47=1.8748 N3-Mo2=1.9283 N3-C4=1.4483 N3-C62=1.4413 C4-N3=1.4483 C4-C5=1.5246 C4-H20=1.0987 C4-H21=1.1004 C5-C4=1.5246 C5-N6=1.4788 C5-H22=1.0920 C5-H23=1.0956 N6-Mo2=2.2127 N6-C5=1.4788 N6-C7=1.4719 N6-C9=1.4738 C7-N6=1.4719 C7-C8=1.5313 C7-H14=1.0927 C7-H15=1.0959 C8-N1=1.4428 C8-C7=1.5313 C8-H12=1.1002 C8-H13=1.1019 C9-N6=1.4738 C9-C10=1.5315 C9-H18=1.0929 C9-H19=1.0956 C10-C9=1.5315 C10-N11=1.4436 C10-H16=1.0964 C10-H17=1.1010 N11-Mo2=1.9083 N11-C10=1.4436 N11-C48=1.4392 H12-C8=1.1002 H13-C8=1.1019 H14-C7=1.0927 H15-C7=1.0959 H16-C10=1.0964 H17-C10=1.1010 H18-C9=1.0929 H19-C9=1.0956 H20-C4=1.0987 H21-C4=1.1004 H22-C5=1.0920 H23-C5=1.0956 C24-C25=1.5009 C24-H66=1.0879 C24-H67=1.0875 C24-H68=1.0865 C25-C24=1.5009 C25-O26=1.2385 C25-C27=1.4567 O26-C25=1.2385 C27-C25=1.4567 C27-C28=1.4059 C27-C36=1.4164 C28-C27=1.4059 C28-C29=1.3765 C28-H69=1.0797 C29-C28=1.3765 C29-O30=1.3491 C29-C31=1.4294 O30-C29=1.3491 O30-H70=0.9993 C31-Mo2=2.7787 C31-C29=1.4294 C31-C32=1.4522 C31-C35=1.4183 C32-Mo2=2.5272 C32-C31=1.4522 C32-O33=1.2722 C32-C34=1.5284 O33-C32=1.2722 C34-N1=1.4303 C34-Mo2=2.8043 C34-C32=1.5284 C34-H71=1.1030 C34-H72=1.1029 C35-C31=1.4183 C35-C36=1.3819 C35-H73=1.0834 C36-C27=1.4164 C36-C35=1.3819 C36-O37=1.3596 O37-C36=1.3596 O37-H74=0.9679 C38-C39=1.5032 C38-H75=1.0875 C38-H76=1.0874 C38-H77=1.0873 C39-C38=1.5032 C39-O40=1.2409 C39-C41=1.4517 O40-C39=1.2409 C41-C39=1.4517 C41-C42=1.4054 C41-C50=1.4180 C42-C41=1.4054 C42-C43=1.3736 C42-H78=1.0783 C43-C42=1.3736 C43-O44=1.3703 C43-C45=1.4215 O44-C43=1.3703 O44-H79=0.9833 C45-C43=1.4215 C45-C46=1.4261 C45-C49=1.4029 C46-Mo2=2.7964 C46-C45=1.4261 C46-O47=1.2797 C46-C48=1.5025 O47-Mo2=1.8748 O47-C46=1.2797 C48-N11=1.4392 C48-C46=1.5025 C48-H80=1.1013 C48-H81=1.0993 C49-C45=1.4029 C49-C50=1.3802 C49-H82=1.0790 C50-C41=1.4180 C50-C49=1.3802 C50-O51=1.3478 O51-C50=1.3478 O51-H83=0.9959 C52-C53=1.5101 C52-H84=1.0912 C52-H85=1.0864 C52-H86=1.0889 C53-C52=1.5101 C53-O54=1.2209 C53-C55=1.4813 O54-C53=1.2209 C55-C53=1.4813 C55-C56=1.3954 C55-C64=1.4126 C56-C55=1.3954 C56-C57=1.3837 C56-H87=1.0793 C57-C56=1.3837 C57-O58=1.3425 C57-C59=1.4195 O58-C57=1.3425 O58-H88=0.9911 C59-C57=1.4195 C59-C60=1.4470 C59-C63=1.4008 C60-C59=1.4470 C60-O61=1.2424 C60-C62=1.5279 O61-C60=1.2424 C62-N3=1.4413 C62-C60=1.5279 C62-H89=1.0950 C62-H90=1.0985 C63-C59=1.4008 C63-C64=1.3837 C63-H91=1.0776 C64-C55=1.4126 C64-C63=1.3837 C64-O65=1.3532 O65-C64=1.3532 O65-H92=0.9649 H66-C24=1.0879 H67-C24=1.0875 H68-C24=1.0865 H69-C28=1.0797 H70-O30=0.9993 H71-C34=1.1030 H72-C34=1.1029 H73-C35=1.0834 H74-O37=0.9679 H75-C38=1.0875 H76-C38=1.0874 H77-C38=1.0873 H78-C42=1.0783 H79-O44=0.9833 H80-C48=1.1013 H81-C48=1.0993 H82-C49=1.0790 H83-O51=0.9959 H84-C52=1.0912 H85-C52=1.0864 H86-C52=1.0889 H87-C56=1.0793 H88-O58=0.9911 H89-C62=1.0950 H90-C62=1.0985 H91-C63=1.0776 H92-O65=0.9649 C H Rav=1.0918 sigma=0.0077 Rmin=1.0776 Rmax=1.1030 33 C C Rav=1.4425 sigma=0.0523 Rmin=1.3736 Rmax=1.5315 33 N C Rav=1.4522 sigma=0.0167 Rmin=1.4303 Rmax=1.4788 9 O H Rav=0.9837 sigma=0.0132 Rmin=0.9649 Rmax=0.9993 6 O C Rav=1.3014 sigma=0.0547 Rmin=1.2209 Rmax=1.3703 12 Mo C Rav=2.7267 sigma=0.1155 Rmin=2.5272 Rmax=2.8043 4 Mo N Rav=1.9940 sigma=0.1265 Rmin=1.9083 Rmax=2.2127 4 Mo O Rav=1.8748 sigma=0.0000 Rmin=1.8748 Rmax=1.8748 1 selected bond angles (degree) -------------------- C8-N1-Mo2=128.63 C34-N1-Mo2=112.47 C34-N1-C8=117.73 N3-Mo2-N1=101.75 N6-Mo2-N1= 72.88 N6-Mo2-N3= 79.03 N11-Mo2-N1=126.59 N11-Mo2-N3=115.30 N11-Mo2-N6= 77.84 C31-Mo2-N1= 75.19 C31-Mo2-N3=143.68 C31-Mo2-N6=131.31 C31-Mo2-N11= 93.27 C32-Mo2-N1= 60.48 C32-Mo2-N3=115.46 C32-Mo2-N6=132.84 C32-Mo2-N11=124.50 C32-Mo2-C31= 31.31 C34-Mo2-N1= 28.12 C34-Mo2-N3=107.24 C34-Mo2-N6=100.99 C34-Mo2-N11=136.14 C34-Mo2-C31= 54.28 C34-Mo2-C32= 32.80 C46-Mo2-N1=145.93 C46-Mo2-N3=105.98 C46-Mo2-N6=131.50 C46-Mo2-N11= 56.01 C46-Mo2-C31= 70.75 C46-Mo2-C32= 89.52 C46-Mo2-C34=121.77 O47-Mo2-N1=135.77 O47-Mo2-N3= 96.33 O47-Mo2-N6=150.84 O47-Mo2-N11= 78.35 O47-Mo2-C31= 66.64 O47-Mo2-C32= 75.29 O47-Mo2-C34=107.81 O47-Mo2-C46= 22.36 C4-N3-Mo2=121.56 C62-N3-Mo2=118.40 C62-N3-C4=113.27 C5-C4-N3=107.64 H20-C4-N3=110.87 H20-C4-C5=109.69 H21-C4-N3=109.75 H21-C4-C5=111.06 H21-C4-H20=107.84 N6-C5-C4=109.76 H22-C5-C4=108.07 H22-C5-N6=108.19 H23-C5-C4=111.26 H23-C5-N6=110.37 H23-C5-H22=109.10 C5-N6-Mo2=107.69 C7-N6-Mo2=110.43 C7-N6-C5=109.18 C9-N6-Mo2=108.32 C9-N6-C5=110.29 C9-N6-C7=110.88 C8-C7-N6=107.21 H14-C7-N6=107.81 H14-C7-C8=109.55 H15-C7-N6=110.89 H15-C7-C8=112.05 H15-C7-H14=109.22 C7-C8-N1=105.38 H12-C8-N1=111.12 H12-C8-C7=110.73 H13-C8-N1=111.07 H13-C8-C7=111.90 H13-C8-H12=106.72 C10-C9-N6=108.94 H18-C9-N6=107.89 H18-C9-C10=107.27 H19-C9-N6=111.04 H19-C9-C10=111.96 H19-C9-H18=109.59 N11-C10-C9=105.84 H16-C10-C9=109.54 H16-C10-N11=111.34 H17-C10-C9=111.78 H17-C10-N11=110.69 H17-C10-H16=107.69 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=271.80 N3-Mo2-N1-C34=104.65 N6-Mo2-N1-C8=346.29 N6-Mo2-N1-C34=179.14 N11-Mo2-N1-C8= 46.07 N11-Mo2-N1-C34=238.92 C31-Mo2-N1-C8=129.03 C31-Mo2-N1-C34=321.88 C32-Mo2-N1-C8=159.05 C32-Mo2-N1-C34=351.90 C34-Mo2-N1-C8=167.15 C46-Mo2-N1-C8=127.74 C46-Mo2-N1-C34=320.59 O47-Mo2-N1-C8=159.77 O47-Mo2-N1-C34=352.62 C4-N3-Mo2-N1= 75.20 C4-N3-Mo2-N6= 5.48 C4-N3-Mo2-N11=294.68 C4-N3-Mo2-C31=156.12 C4-N3-Mo2-C32=137.91 C4-N3-Mo2-C34=103.71 C4-N3-Mo2-C46=235.20 C4-N3-Mo2-O47=214.61 C62-N3-Mo2-N1=224.41 C62-N3-Mo2-N6=154.69 C62-N3-Mo2-N11= 83.89 C62-N3-Mo2-C31=305.33 C62-N3-Mo2-C32=287.13 C62-N3-Mo2-C34=252.93 C62-N3-Mo2-C46= 24.41 C62-N3-Mo2-O47= 3.82 C5-C4-N3-Mo2=333.19 C5-C4-N3-C62=182.54 H20-C4-N3-Mo2=213.21 H20-C4-N3-C62= 62.56 H21-C4-N3-Mo2= 94.18 H21-C4-N3-C62=303.53 N6-C5-C4-N3= 40.55 N6-C5-C4-H20=161.26 N6-C5-C4-H21=280.38 H22-C5-C4-N3=282.76 H22-C5-C4-H20= 43.48 H22-C5-C4-H21=162.59 H23-C5-C4-N3=163.00 H23-C5-C4-H20=283.72 H23-C5-C4-H21= 42.84 C5-N6-Mo2-N1=271.80 C5-N6-Mo2-N3= 17.87 C5-N6-Mo2-N11=137.01 C5-N6-Mo2-C31=220.60 C5-N6-Mo2-C32=263.19 C5-N6-Mo2-C34=272.21 C5-N6-Mo2-C46=119.58 C5-N6-Mo2-O47=101.15 C7-N6-Mo2-N1= 30.93 C7-N6-Mo2-N3=137.00 C7-N6-Mo2-N11=256.14 C7-N6-Mo2-C31=339.73 C7-N6-Mo2-C32= 22.32 C7-N6-Mo2-C34= 31.34 C7-N6-Mo2-C46=238.71 C7-N6-Mo2-O47=220.28 C9-N6-Mo2-N1=152.52 C9-N6-Mo2-N3=258.59 C9-N6-Mo2-N11= 17.73 C9-N6-Mo2-C31=101.33 C9-N6-Mo2-C32=143.91 C9-N6-Mo2-C34=152.93 C9-N6-Mo2-C46= 0.30 C9-N6-Mo2-O47=341.87 Mo2-N6-C5-C4=323.70 Mo2-N6-C5-H22= 81.41 Mo2-N6-C5-H23=200.71 C7-N6-C5-C4=203.77 C7-N6-C5-H22=321.49 C7-N6-C5-H23= 80.79 C9-N6-C5-C4= 81.71 C9-N6-C5-H22=199.42 C9-N6-C5-H23=318.72 C8-C7-N6-Mo2=317.20 C8-C7-N6-C5= 75.42 C8-C7-N6-C9=197.14 H14-C7-N6-Mo2= 75.07 H14-C7-N6-C5=193.30 H14-C7-N6-C9=315.01 H15-C7-N6-Mo2=194.59 H15-C7-N6-C5=312.81 H15-C7-N6-C9= 74.52 C7-C8-N1-Mo2=354.02 C7-C8-N1-C34=160.60 H12-C8-N1-Mo2=234.04 H12-C8-N1-C34= 40.61 H13-C8-N1-Mo2=115.39 H13-C8-N1-C34=281.97 N1-C8-C7-N6= 31.55 N1-C8-C7-H14=274.82 N1-C8-C7-H15=153.44 H12-C8-C7-N6=151.80 H12-C8-C7-H14= 35.07 H12-C8-C7-H15=273.68 H13-C8-C7-N6=270.72 H13-C8-C7-H14=153.99 H13-C8-C7-H15= 32.61 C10-C9-N6-Mo2=322.82 C10-C9-N6-C5=205.19 C10-C9-N6-C7= 84.13 H18-C9-N6-Mo2= 78.96 H18-C9-N6-C5=321.34 H18-C9-N6-C7=200.28 H19-C9-N6-Mo2=199.07 H19-C9-N6-C5= 81.44 H19-C9-N6-C7=320.38 N11-C10-C9-N6= 41.69 N11-C10-C9-H18=285.14 N11-C10-C9-H19=164.89 H16-C10-C9-N6=161.83 H16-C10-C9-H18= 45.28 H16-C10-C9-H19=285.03 H17-C10-C9-N6=281.10 H17-C10-C9-H18=164.55 H17-C10-C9-H19= 44.30 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 257 : : # atomic orbitals 256 : : # shells 146 : : # electrons 281 : : 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 -161.6020819 -0.161602E+03 0.226E-04 0.09 0.0 T 2 -161.6020818 0.978508E-07 0.169E-03 0.09 6.2 T 3 -161.6020819 -0.986456E-07 0.164E-04 0.09 63.7 T 4 -161.6020819 -0.141253E-08 0.414E-05 0.09 251.8 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7385587 -20.0972 ... ... ... ... 135 2.0000 -0.3865667 -10.5190 136 2.0000 -0.3859170 -10.5013 137 2.0000 -0.3842958 -10.4572 138 2.0000 -0.3824560 -10.4072 139 2.0000 -0.3677929 -10.0082 140 2.0000 -0.3367806 -9.1643 141 0.8419 -0.3137319 -8.5371 (HOMO) 142 0.1581 -0.3105547 -8.4506 (LUMO) 143 0.0000 -0.2999971 -8.1633 144 -0.2825221 -7.6878 145 -0.2601875 -7.0801 146 -0.2585082 -7.0344 ... ... ... 256 1.8315488 49.8390 ------------------------------------------------------------- HL-Gap 0.0031772 Eh 0.0865 eV Fermi-level -0.3187080 Eh -8.6725 eV SCC (total) 0 d, 0 h, 0 min, 0.105 sec SCC setup ... 0 min, 0.002 sec ( 2.219%) Dispersion ... 0 min, 0.002 sec ( 1.800%) classical contributions ... 0 min, 0.000 sec ( 0.164%) integral evaluation ... 0 min, 0.010 sec ( 9.589%) iterations ... 0 min, 0.049 sec ( 46.847%) molecular gradient ... 0 min, 0.040 sec ( 38.071%) printout ... 0 min, 0.001 sec ( 1.254%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -159.770930334881 Eh :: :: total w/o Gsasa/hb -159.737332566840 Eh :: :: gradient norm 0.000590799880 Eh/a0 :: :: HOMO-LUMO gap 0.086455775332 eV :: ::.................................................:: :: SCC energy -161.602081926313 Eh :: :: -> isotropic ES 0.404341491585 Eh :: :: -> anisotropic ES -0.012522380850 Eh :: :: -> anisotropic XC 0.032561292052 Eh :: :: -> dispersion -0.154343924054 Eh :: :: -> Gsolv -0.081928565310 Eh :: :: -> Gelec -0.048330797269 Eh :: :: -> Gsasa -0.038121647912 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.822470985193 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000019 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00059 estimated CPU time 56.92 min estimated wall time 4.75 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -37.89 18.25 21.22 27.49 29.46 40.14 eigval : 43.17 47.10 48.78 59.20 63.38 64.50 eigval : 69.45 79.95 86.73 98.62 99.92 109.25 eigval : 112.23 129.77 133.66 140.18 151.01 157.61 eigval : 164.16 170.46 173.49 181.25 184.86 187.39 eigval : 190.31 193.40 203.32 207.94 217.23 218.17 eigval : 228.84 232.02 238.59 244.89 255.11 272.99 eigval : 279.71 290.94 292.97 296.49 303.11 304.61 eigval : 311.64 324.27 335.49 341.61 354.26 359.58 eigval : 365.47 370.44 376.06 380.39 383.87 387.89 eigval : 390.00 393.10 396.62 397.54 400.40 410.22 eigval : 418.11 427.53 436.48 437.66 442.01 444.22 eigval : 452.82 459.07 460.00 469.80 472.82 478.55 eigval : 491.29 496.80 499.89 516.02 529.86 541.96 eigval : 547.87 552.47 555.42 564.68 569.54 586.83 eigval : 591.71 610.52 622.43 625.50 627.67 636.11 eigval : 639.45 641.85 658.53 664.01 671.22 678.62 eigval : 680.05 697.37 712.13 720.07 733.64 767.62 eigval : 770.19 772.56 779.55 788.46 805.72 830.65 eigval : 835.17 842.63 847.62 851.14 861.29 863.11 eigval : 870.02 872.48 883.92 900.29 918.53 935.75 eigval : 953.86 955.30 973.06 974.42 978.79 979.60 eigval : 985.90 987.22 987.70 1002.15 1004.39 1007.08 eigval : 1034.38 1042.84 1049.07 1051.60 1063.77 1069.99 eigval : 1073.84 1082.78 1091.97 1099.16 1102.90 1112.65 eigval : 1120.11 1122.79 1128.59 1134.56 1137.20 1148.99 eigval : 1156.68 1159.67 1174.48 1176.93 1182.47 1184.57 eigval : 1186.53 1189.15 1196.05 1198.67 1201.59 1206.47 eigval : 1211.17 1214.35 1217.84 1220.41 1227.07 1235.08 eigval : 1238.74 1242.68 1247.14 1255.21 1264.54 1266.75 eigval : 1267.85 1273.77 1280.95 1300.15 1304.89 1308.11 eigval : 1313.91 1322.41 1324.36 1328.68 1333.11 1337.44 eigval : 1345.77 1354.48 1357.19 1359.26 1361.77 1364.94 eigval : 1374.37 1397.66 1406.85 1413.14 1415.49 1421.41 eigval : 1430.37 1435.66 1442.33 1445.22 1446.62 1447.37 eigval : 1448.60 1450.20 1452.07 1455.20 1457.84 1462.85 eigval : 1469.21 1469.83 1472.76 1474.37 1494.24 1496.08 eigval : 1500.90 1512.39 1525.83 1546.96 1565.45 1580.95 eigval : 1589.39 1591.25 1646.54 2811.16 2820.97 2826.66 eigval : 2842.62 2844.55 2845.59 2856.27 2872.73 2882.92 eigval : 2886.20 2887.91 2891.70 2923.01 2923.86 2929.06 eigval : 2930.09 2933.28 2967.66 2974.39 2981.98 2983.23 eigval : 2987.48 3023.24 3026.98 3031.77 3034.26 3040.50 eigval : 3040.64 3042.55 3047.76 3049.89 3098.40 3101.30 eigval : 3106.54 3112.33 3119.50 3124.98 3465.95 3509.42 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7385589 -20.0972 ... ... ... ... 129 2.0000 -0.4187844 -11.3957 130 2.0000 -0.4028028 -10.9608 131 2.0000 -0.4008944 -10.9089 132 2.0000 -0.3991847 -10.8624 133 2.0000 -0.3954741 -10.7614 134 2.0000 -0.3935934 -10.7102 135 2.0000 -0.3865666 -10.5190 136 2.0000 -0.3859171 -10.5013 137 2.0000 -0.3842961 -10.4572 138 2.0000 -0.3824561 -10.4072 139 2.0000 -0.3677931 -10.0082 140 2.0000 -0.3367809 -9.1643 141 0.8419 -0.3137322 -8.5371 (HOMO) 142 0.1581 -0.3105544 -8.4506 (LUMO) 143 0.0000 -0.2999973 -8.1633 144 -0.2825224 -7.6878 145 -0.2601873 -7.0801 146 -0.2585082 -7.0344 147 -0.2433423 -6.6217 148 -0.2265953 -6.1660 149 -0.2264521 -6.1621 150 -0.2212064 -6.0193 151 -0.2172422 -5.9115 152 -0.1888087 -5.1377 ... ... ... 256 1.8315483 49.8390 ------------------------------------------------------------- HL-Gap 0.0031779 Eh 0.0865 eV Fermi-level -0.3187082 Eh -8.6725 eV # Z covCN q C6AA α(0) 1 7 N 2.705 -0.282 27.276 7.757 2 42 Mo 6.395 0.607 357.387 38.882 3 7 N 2.681 -0.242 26.304 7.617 4 6 C 3.850 0.002 20.515 6.442 5 6 C 3.833 -0.031 21.103 6.536 6 7 N 3.537 -0.091 23.015 7.125 7 6 C 3.816 -0.030 21.089 6.536 8 6 C 3.795 0.008 20.451 6.440 9 6 C 3.828 -0.030 21.092 6.535 10 6 C 3.841 0.001 20.536 6.447 11 7 N 2.694 -0.242 26.321 7.620 12 1 H 0.923 0.062 2.178 2.308 13 1 H 0.923 0.064 2.157 2.297 14 1 H 0.924 0.093 1.850 2.127 15 1 H 0.924 0.096 1.825 2.113 16 1 H 0.924 0.076 2.023 2.225 17 1 H 0.923 0.067 2.123 2.279 18 1 H 0.924 0.108 1.715 2.048 19 1 H 0.924 0.096 1.824 2.112 20 1 H 0.923 0.066 2.126 2.280 21 1 H 0.923 0.072 2.065 2.247 22 1 H 0.924 0.098 1.804 2.101 23 1 H 0.924 0.095 1.834 2.118 24 6 C 3.754 -0.138 23.214 6.870 25 6 C 2.822 0.226 23.246 7.900 26 8 O 0.858 -0.480 23.339 6.477 27 6 C 2.963 -0.054 29.342 8.885 28 6 C 2.923 -0.060 29.488 8.905 29 6 C 2.840 0.146 24.822 8.165 30 8 O 1.655 -0.437 21.574 6.270 31 6 C 3.245 -0.045 28.098 8.587 32 6 C 3.481 0.188 19.265 6.558 33 8 O 0.858 -0.537 24.627 6.654 34 6 C 3.991 0.007 20.379 6.413 35 6 C 2.950 -0.099 30.486 9.056 36 6 C 2.838 0.136 25.032 8.199 37 8 O 1.659 -0.387 20.603 6.128 38 6 C 3.754 -0.135 23.163 6.863 39 6 C 2.820 0.230 23.174 7.888 40 8 O 0.858 -0.465 23.024 6.433 41 6 C 2.965 -0.062 29.528 8.913 42 6 C 2.917 -0.064 29.588 8.920 43 6 C 2.840 0.128 25.184 8.224 44 8 O 1.656 -0.452 21.883 6.315 45 6 C 2.965 -0.026 28.641 8.778 46 6 C 3.102 0.160 24.431 8.100 47 8 O 1.660 -0.352 19.937 6.028 48 6 C 3.889 0.006 20.424 6.425 49 6 C 2.923 -0.062 29.545 8.914 50 6 C 2.843 0.151 24.726 8.149 51 8 O 1.656 -0.427 21.385 6.243 52 6 C 3.752 -0.144 23.341 6.890 53 6 C 2.822 0.235 23.090 7.874 54 8 O 0.858 -0.424 22.167 6.312 55 6 C 2.964 -0.046 29.131 8.853 56 6 C 2.927 -0.053 29.320 8.880 57 6 C 2.843 0.151 24.727 8.149 58 8 O 1.657 -0.409 21.026 6.190 59 6 C 2.964 -0.055 29.369 8.889 60 6 C 2.828 0.213 23.502 7.944 61 8 O 0.859 -0.418 22.038 6.294 62 6 C 3.891 -0.001 20.542 6.443 63 6 C 2.920 -0.062 29.541 8.913 64 6 C 2.839 0.146 24.812 8.163 65 8 O 1.661 -0.391 20.666 6.137 66 1 H 0.925 0.089 1.888 2.148 67 1 H 0.925 0.062 2.177 2.307 68 1 H 0.925 0.076 2.021 2.223 69 1 H 0.926 0.049 2.334 2.389 70 1 H 0.800 0.346 0.598 1.215 71 1 H 0.923 0.052 2.295 2.369 72 1 H 0.923 0.042 2.421 2.433 73 1 H 0.925 0.066 2.134 2.284 74 1 H 0.805 0.324 0.653 1.270 75 1 H 0.925 0.078 1.999 2.211 76 1 H 0.925 0.074 2.041 2.234 77 1 H 0.925 0.067 2.115 2.274 78 1 H 0.926 0.069 2.102 2.267 79 1 H 0.802 0.339 0.615 1.232 80 1 H 0.923 0.081 1.970 2.195 81 1 H 0.923 0.087 1.908 2.160 82 1 H 0.926 0.053 2.278 2.360 83 1 H 0.801 0.345 0.600 1.217 84 1 H 0.924 0.080 1.978 2.200 85 1 H 0.925 0.078 2.002 2.213 86 1 H 0.925 0.078 2.000 2.212 87 1 H 0.926 0.068 2.109 2.271 88 1 H 0.802 0.353 0.583 1.199 89 1 H 0.924 0.073 2.048 2.238 90 1 H 0.923 0.072 2.063 2.246 91 1 H 0.926 0.069 2.100 2.266 92 1 H 0.805 0.331 0.634 1.251 Mol. C6AA /au·bohr⁶ : 105528.827657 Mol. C8AA /au·bohr⁸ : 2839084.778588 Mol. α(0) /au : 506.267380 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 3.264 -- 2 Mo 1.020 34 C 1.010 8 C 0.999 2 42 Mo 6.486 -- 3 N 1.106 11 N 1.100 1 N 1.020 47 O 0.780 6 N 0.518 32 C 0.262 46 C 0.203 31 C 0.139 35 C 0.105 3 7 N 3.351 -- 2 Mo 1.106 62 C 1.013 4 C 0.996 4 6 C 3.976 -- 3 N 0.996 5 C 0.993 20 H 0.956 21 H 0.943 5 6 C 3.956 -- 4 C 0.993 23 H 0.961 6 N 0.956 22 H 0.947 6 7 N 3.528 -- 7 C 0.964 9 C 0.963 5 C 0.956 2 Mo 0.518 7 6 C 3.958 -- 8 C 0.989 6 N 0.964 15 H 0.960 14 H 0.949 8 6 C 3.979 -- 1 N 0.999 7 C 0.989 12 H 0.953 13 H 0.946 9 6 C 3.954 -- 10 C 0.984 6 N 0.963 19 H 0.960 18 H 0.946 10 6 C 3.978 -- 11 N 0.998 9 C 0.984 16 H 0.958 17 H 0.944 11 7 N 3.352 -- 2 Mo 1.100 48 C 1.006 10 C 0.998 12 1 H 0.992 -- 8 C 0.953 13 1 H 0.990 -- 8 C 0.946 14 1 H 0.991 -- 7 C 0.949 15 1 H 0.990 -- 7 C 0.960 16 1 H 0.993 -- 10 C 0.958 17 1 H 0.993 -- 10 C 0.944 18 1 H 0.988 -- 9 C 0.946 19 1 H 0.989 -- 9 C 0.960 20 1 H 0.994 -- 4 C 0.956 21 1 H 0.993 -- 4 C 0.943 22 1 H 0.990 -- 5 C 0.947 23 1 H 0.990 -- 5 C 0.961 24 6 C 3.991 -- 25 C 1.019 67 H 0.983 68 H 0.963 66 H 0.948 25 6 C 3.880 -- 26 O 1.640 27 C 1.116 24 C 1.019 26 8 O 1.936 -- 25 C 1.640 27 6 C 3.937 -- 28 C 1.316 36 C 1.246 25 C 1.116 28 6 C 3.961 -- 29 C 1.427 27 C 1.316 69 H 0.963 29 6 C 3.920 -- 28 C 1.427 31 C 1.197 30 O 1.112 30 8 O 2.106 -- 29 C 1.112 70 H 0.772 31 6 C 3.967 -- 35 C 1.239 29 C 1.197 32 C 1.113 2 Mo 0.139 32 6 C 3.850 -- 33 O 1.405 31 C 1.113 34 C 0.933 2 Mo 0.262 33 8 O 1.824 -- 32 C 1.405 34 6 C 3.983 -- 1 N 1.010 71 H 0.945 72 H 0.944 32 C 0.933 35 6 C 3.941 -- 36 C 1.435 31 C 1.239 73 H 0.933 2 Mo 0.105 36 6 C 3.946 -- 35 C 1.435 27 C 1.246 37 O 1.082 37 8 O 2.121 -- 36 C 1.082 74 H 0.870 38 6 C 3.992 -- 39 C 1.016 77 H 0.983 76 H 0.959 75 H 0.958 39 6 C 3.882 -- 40 O 1.641 41 C 1.133 38 C 1.016 40 8 O 1.984 -- 39 C 1.641 41 6 C 3.923 -- 42 C 1.311 50 C 1.251 39 C 1.133 42 6 C 3.968 -- 43 C 1.483 41 C 1.311 78 H 0.960 43 6 C 3.938 -- 42 C 1.483 45 C 1.224 44 O 1.045 44 8 O 2.001 -- 43 C 1.045 79 H 0.805 45 6 C 3.977 -- 49 C 1.318 43 C 1.224 46 C 1.190 46 6 C 3.910 -- 47 O 1.306 45 C 1.190 48 C 0.982 2 Mo 0.203 47 8 O 2.340 -- 46 C 1.306 2 Mo 0.780 48 6 C 3.975 -- 11 N 1.006 46 C 0.982 81 H 0.922 80 H 0.915 49 6 C 3.970 -- 50 C 1.410 45 C 1.318 82 H 0.959 50 6 C 3.937 -- 49 C 1.410 41 C 1.251 51 O 1.122 51 8 O 2.117 -- 50 C 1.122 83 H 0.779 52 6 C 3.990 -- 53 C 1.006 85 H 0.973 86 H 0.972 84 H 0.943 53 6 C 3.892 -- 54 O 1.763 55 C 1.048 52 C 1.006 54 8 O 1.988 -- 53 C 1.763 55 6 C 3.942 -- 56 C 1.379 64 C 1.270 53 C 1.048 56 6 C 3.962 -- 57 C 1.383 55 C 1.379 87 H 0.962 57 6 C 3.931 -- 56 C 1.383 59 C 1.245 58 O 1.135 58 8 O 2.135 -- 57 C 1.135 88 H 0.783 59 6 C 3.959 -- 63 C 1.330 57 C 1.245 60 C 1.134 60 6 C 3.858 -- 61 O 1.612 59 C 1.134 62 C 0.957 61 8 O 2.032 -- 60 C 1.612 62 6 C 3.986 -- 3 N 1.013 60 C 0.957 90 H 0.937 89 H 0.925 63 6 C 3.951 -- 64 C 1.417 59 C 1.330 91 H 0.961 64 6 C 3.944 -- 63 C 1.417 55 C 1.270 65 O 1.096 65 8 O 2.125 -- 64 C 1.096 92 H 0.854 66 1 H 0.988 -- 24 C 0.948 67 1 H 0.996 -- 24 C 0.983 68 1 H 0.992 -- 24 C 0.963 69 1 H 0.997 -- 28 C 0.963 70 1 H 0.879 -- 30 O 0.772 71 1 H 0.991 -- 34 C 0.945 72 1 H 0.984 -- 34 C 0.944 73 1 H 0.994 -- 35 C 0.933 74 1 H 0.895 -- 37 O 0.870 75 1 H 0.992 -- 38 C 0.958 76 1 H 0.992 -- 38 C 0.959 77 1 H 0.995 -- 38 C 0.983 78 1 H 0.995 -- 42 C 0.960 79 1 H 0.883 -- 44 O 0.805 80 1 H 0.988 -- 48 C 0.915 81 1 H 0.988 -- 48 C 0.922 82 1 H 0.996 -- 49 C 0.959 83 1 H 0.881 -- 51 O 0.779 84 1 H 0.991 -- 52 C 0.943 85 1 H 0.993 -- 52 C 0.973 86 1 H 0.993 -- 52 C 0.972 87 1 H 0.995 -- 56 C 0.962 88 1 H 0.875 -- 58 O 0.783 89 1 H 0.992 -- 62 C 0.925 90 1 H 0.990 -- 62 C 0.937 91 1 H 0.995 -- 63 C 0.961 92 1 H 0.890 -- 65 O 0.854 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 7.038 -6.319 3.952 full: 6.462 -6.471 3.449 24.843 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -124.532 109.603 -41.515 29.826 -70.639 166.047 q+dip: -114.985 105.743 -36.505 27.117 -76.349 151.491 full: -116.185 105.941 -40.966 28.447 -72.191 157.151 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 815.6756421 center of mass at/Å : -5.4473412 2.8113000 4.9149890 moments of inertia/u·Å² : 0.5703212E+04 0.1039186E+05 0.1297831E+05 rotational constants/cm⁻¹ : 0.2955814E-02 0.1622196E-02 0.1298908E-02 * 89 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9266124 2 42 Mo 3 7 N 1.9282644 (max) 3 7 N 4 6 C 1.4482737 4 6 C 5 6 C 1.5245813 5 6 C 6 7 N 1.4788017 6 7 N 7 6 C 1.4718984 1 7 N 8 6 C 1.4427613 7 6 C 8 6 C 1.5312580 6 7 N 9 6 C 1.4737695 9 6 C 10 6 C 1.5314901 2 42 Mo 11 7 N 1.9083068 10 6 C 11 7 N 1.4436155 8 6 C 12 1 H 1.1001847 8 6 C 13 1 H 1.1019450 7 6 C 14 1 H 1.0926658 7 6 C 15 1 H 1.0958600 10 6 C 16 1 H 1.0963608 10 6 C 17 1 H 1.1009586 9 6 C 18 1 H 1.0928553 9 6 C 19 1 H 1.0956174 4 6 C 20 1 H 1.0987440 4 6 C 21 1 H 1.1003555 5 6 C 22 1 H 1.0919912 5 6 C 23 1 H 1.0955653 25 6 C 26 8 O 1.2385079 27 6 C 28 6 C 1.4059309 28 6 C 29 6 C 1.3764923 29 6 C 30 8 O 1.3491354 29 6 C 31 6 C 1.4294382 31 6 C 32 6 C 1.4521720 32 6 C 33 8 O 1.2721643 1 7 N 34 6 C 1.4303192 32 6 C 34 6 C 1.5284145 31 6 C 35 6 C 1.4183346 27 6 C 36 6 C 1.4164031 35 6 C 36 6 C 1.3819195 36 6 C 37 8 O 1.3596043 39 6 C 40 8 O 1.2409093 41 6 C 42 6 C 1.4054421 42 6 C 43 6 C 1.3735601 43 6 C 44 8 O 1.3702536 43 6 C 45 6 C 1.4214911 45 6 C 46 6 C 1.4260543 2 42 Mo 47 8 O 1.8747680 46 6 C 47 8 O 1.2797200 11 7 N 48 6 C 1.4392328 46 6 C 48 6 C 1.5024593 45 6 C 49 6 C 1.4028799 41 6 C 50 6 C 1.4179630 49 6 C 50 6 C 1.3802312 50 6 C 51 8 O 1.3478344 53 6 C 54 8 O 1.2208598 55 6 C 56 6 C 1.3953628 56 6 C 57 6 C 1.3837069 57 6 C 58 8 O 1.3424812 57 6 C 59 6 C 1.4195172 60 6 C 61 8 O 1.2424211 3 7 N 62 6 C 1.4412591 59 6 C 63 6 C 1.4008376 55 6 C 64 6 C 1.4125957 63 6 C 64 6 C 1.3837117 64 6 C 65 8 O 1.3532466 24 6 C 66 1 H 1.0879205 24 6 C 67 1 H 1.0874824 24 6 C 68 1 H 1.0864513 28 6 C 69 1 H 1.0797075 30 8 O 70 1 H 0.9993249 34 6 C 71 1 H 1.1030455 34 6 C 72 1 H 1.1028871 35 6 C 73 1 H 1.0833598 37 8 O 74 1 H 0.9678959 38 6 C 75 1 H 1.0875071 38 6 C 76 1 H 1.0874129 38 6 C 77 1 H 1.0872887 42 6 C 78 1 H 1.0783264 44 8 O 79 1 H 0.9832711 48 6 C 80 1 H 1.1013118 48 6 C 81 1 H 1.0993341 49 6 C 82 1 H 1.0789549 51 8 O 83 1 H 0.9959266 52 6 C 84 1 H 1.0912346 52 6 C 85 1 H 1.0863517 52 6 C 86 1 H 1.0888980 56 6 C 87 1 H 1.0792817 58 8 O 88 1 H 0.9911304 62 6 C 89 1 H 1.0950361 62 6 C 90 1 H 1.0985305 63 6 C 91 1 H 1.0775949 65 8 O 92 1 H 0.9648824 (min) * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0918491 1.1030455 1.0775949 6 C 6 C 25 1.4288899 1.5314901 1.3735601 6 C 7 N 9 1.4522146 1.4788017 1.4303192 1 H 8 O 6 0.9837385 0.9993249 0.9648824 6 C 8 O 12 1.3014281 1.3702536 1.2208598 7 N 42 Mo 3 1.9210612 1.9282644 1.9083068 8 O 42 Mo 1 1.8747680 1.8747680 1.8747680 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -37.89 18.25 21.22 27.49 29.46 40.14 eigval : 43.17 47.10 48.78 59.20 63.38 64.50 eigval : 69.45 79.95 86.73 98.62 99.92 109.25 eigval : 112.23 129.77 133.66 140.18 151.01 157.61 eigval : 164.16 170.46 173.49 181.25 184.86 187.39 eigval : 190.31 193.40 203.32 207.94 217.23 218.17 eigval : 228.84 232.02 238.59 244.89 255.11 272.99 eigval : 279.71 290.94 292.97 296.49 303.11 304.61 eigval : 311.64 324.27 335.49 341.61 354.26 359.58 eigval : 365.47 370.44 376.06 380.39 383.87 387.89 eigval : 390.00 393.10 396.62 397.54 400.40 410.22 eigval : 418.11 427.53 436.48 437.66 442.01 444.22 eigval : 452.82 459.07 460.00 469.80 472.82 478.55 eigval : 491.29 496.80 499.89 516.02 529.86 541.96 eigval : 547.87 552.47 555.42 564.68 569.54 586.83 eigval : 591.71 610.52 622.43 625.50 627.67 636.11 eigval : 639.45 641.85 658.53 664.01 671.22 678.62 eigval : 680.05 697.37 712.13 720.07 733.64 767.62 eigval : 770.19 772.56 779.55 788.46 805.72 830.65 eigval : 835.17 842.63 847.62 851.14 861.29 863.11 eigval : 870.02 872.48 883.92 900.29 918.53 935.75 eigval : 953.86 955.30 973.06 974.42 978.79 979.60 eigval : 985.90 987.22 987.70 1002.15 1004.39 1007.08 eigval : 1034.38 1042.84 1049.07 1051.60 1063.77 1069.99 eigval : 1073.84 1082.78 1091.97 1099.16 1102.90 1112.65 eigval : 1120.11 1122.79 1128.59 1134.56 1137.20 1148.99 eigval : 1156.68 1159.67 1174.48 1176.93 1182.47 1184.57 eigval : 1186.53 1189.15 1196.05 1198.67 1201.59 1206.47 eigval : 1211.17 1214.35 1217.84 1220.41 1227.07 1235.08 eigval : 1238.74 1242.68 1247.14 1255.21 1264.54 1266.75 eigval : 1267.85 1273.77 1280.95 1300.15 1304.89 1308.11 eigval : 1313.91 1322.41 1324.36 1328.68 1333.11 1337.44 eigval : 1345.77 1354.48 1357.19 1359.26 1361.77 1364.94 eigval : 1374.37 1397.66 1406.85 1413.14 1415.49 1421.41 eigval : 1430.37 1435.66 1442.33 1445.22 1446.62 1447.37 eigval : 1448.60 1450.20 1452.07 1455.20 1457.84 1462.85 eigval : 1469.21 1469.83 1472.76 1474.37 1494.24 1496.08 eigval : 1500.90 1512.39 1525.83 1546.96 1565.45 1580.95 eigval : 1589.39 1591.25 1646.54 2811.16 2820.97 2826.66 eigval : 2842.62 2844.55 2845.59 2856.27 2872.73 2882.92 eigval : 2886.20 2887.91 2891.70 2923.01 2923.86 2929.06 eigval : 2930.09 2933.28 2967.66 2974.39 2981.98 2983.23 eigval : 2987.48 3023.24 3026.98 3031.77 3034.26 3040.50 eigval : 3040.64 3042.55 3047.76 3049.89 3098.40 3101.30 eigval : 3106.54 3112.33 3119.50 3124.98 3465.95 3509.42 reduced masses (amu) 1: 13.25 2: 15.24 3: 16.45 4: 22.14 5: 25.17 6: 21.81 7: 11.95 8: 13.49 9: 12.57 10: 12.66 11: 13.51 12: 14.04 13: 14.14 14: 15.46 15: 13.69 16: 17.07 17: 16.70 18: 18.80 19: 13.45 20: 18.94 21: 15.94 22: 13.91 23: 17.19 24: 13.66 25: 14.16 26: 16.75 27: 14.29 28: 14.76 29: 15.68 30: 13.54 31: 12.75 32: 12.83 33: 27.19 34: 9.67 35: 5.47 36: 9.11 37: 7.58 38: 13.00 39: 11.73 40: 15.08 41: 20.79 42: 14.89 43: 13.93 44: 14.00 45: 21.27 46: 14.27 47: 15.43 48: 11.28 49: 17.89 50: 16.02 51: 13.91 52: 10.78 53: 11.87 54: 11.83 55: 21.70 56: 12.36 57: 12.54 58: 12.19 59: 18.36 60: 15.18 61: 13.00 62: 12.05 63: 12.72 64: 11.48 65: 8.26 66: 11.53 67: 11.94 68: 12.60 69: 11.18 70: 11.19 71: 11.17 72: 11.94 73: 11.84 74: 7.34 75: 9.52 76: 10.11 77: 10.15 78: 15.51 79: 13.80 80: 13.40 81: 13.13 82: 11.31 83: 14.27 84: 14.49 85: 12.72 86: 12.71 87: 12.24 88: 14.87 89: 15.79 90: 16.10 91: 10.20 92: 10.09 93: 12.72 94: 11.84 95: 10.86 96: 10.28 97: 11.60 98: 10.81 99: 10.60 100: 11.10 101: 10.73 102: 11.36 103: 11.37 104: 10.87 105: 11.27 106: 11.49 107: 10.55 108: 11.02 109: 11.14 110: 11.65 111: 11.50 112: 11.32 113: 2.54 114: 11.33 115: 5.72 116: 10.13 117: 2.89 118: 6.05 119: 2.26 120: 11.34 121: 8.93 122: 5.15 123: 5.76 124: 10.90 125: 3.08 126: 4.81 127: 5.52 128: 3.38 129: 3.33 130: 6.69 131: 7.80 132: 7.87 133: 10.56 134: 8.47 135: 8.33 136: 9.51 137: 6.69 138: 7.67 139: 6.99 140: 7.81 141: 5.90 142: 8.52 143: 7.50 144: 7.31 145: 6.76 146: 6.86 147: 8.34 148: 6.88 149: 8.51 150: 8.92 151: 8.49 152: 7.53 153: 5.63 154: 8.88 155: 8.38 156: 6.74 157: 4.25 158: 6.17 159: 5.66 160: 5.73 161: 8.66 162: 8.35 163: 6.71 164: 6.02 165: 6.79 166: 6.51 167: 5.42 168: 6.01 169: 5.14 170: 8.25 171: 7.30 172: 7.50 173: 7.98 174: 8.01 175: 6.70 176: 6.57 177: 5.04 178: 5.81 179: 6.11 180: 6.12 181: 5.54 182: 5.19 183: 5.07 184: 6.34 185: 8.21 186: 6.38 187: 8.04 188: 6.65 189: 9.14 190: 10.80 191: 5.88 192: 4.62 193: 9.62 194: 5.03 195: 4.45 196: 11.27 197: 4.37 198: 11.51 199: 3.94 200: 9.96 201: 8.62 202: 4.98 203: 6.64 204: 3.27 205: 10.61 206: 10.17 207: 10.01 208: 3.22 209: 11.39 210: 3.67 211: 2.04 212: 3.18 213: 3.93 214: 2.34 215: 7.96 216: 3.36 217: 8.30 218: 2.25 219: 2.15 220: 1.88 221: 9.23 222: 6.12 223: 2.15 224: 5.98 225: 2.18 226: 2.03 227: 8.47 228: 4.64 229: 11.26 230: 11.15 231: 11.66 232: 11.84 233: 12.30 234: 11.69 235: 12.47 236: 12.37 237: 13.17 238: 1.95 239: 1.94 240: 1.92 241: 1.46 242: 1.85 243: 1.84 244: 1.92 245: 1.50 246: 1.77 247: 1.51 248: 1.92 249: 1.50 250: 1.64 251: 1.68 252: 1.74 253: 1.73 254: 1.74 255: 1.74 256: 1.77 257: 1.74 258: 1.76 259: 1.91 260: 1.83 261: 1.82 262: 1.58 263: 1.51 264: 1.38 265: 1.78 266: 1.90 267: 1.98 268: 1.77 269: 1.82 270: 1.82 271: 1.82 272: 1.82 273: 1.82 274: 1.91 275: 1.86 276: 1.85 IR intensities (km·mol⁻¹) 1: 44.09 2: 35.54 3: 27.75 4: 10.16 5: 29.79 6: 0.60 7:****** 8: 1.74 9: 8.20 10: 36.42 11:175.55 12: 28.40 13: 3.68 14: 14.95 15: 16.36 16: 11.10 17: 5.53 18: 11.87 19: 10.17 20: 7.64 21: 3.43 22: 12.90 23: 11.68 24: 5.98 25: 80.99 26: 48.63 27:167.27 28: 22.94 29:180.98 30: 13.92 31: 49.88 32: 42.21 33: 17.14 34:104.78 35:135.92 36:356.83 37: 31.14 38: 27.14 39: 0.77 40: 0.39 41: 3.74 42: 59.30 43: 42.38 44: 34.59 45: 17.39 46:129.66 47: 52.05 48: 16.01 49:314.19 50: 11.52 51: 52.16 52:183.87 53: 79.88 54: 27.39 55: 15.74 56: 2.99 57:169.01 58: 55.19 59: 8.54 60: 88.98 61:184.10 62:225.98 63: 58.24 64: 21.91 65: 3.61 66: 58.03 67: 39.69 68: 6.38 69: 71.62 70: 29.61 71:131.03 72: 57.73 73: 49.73 74:182.08 75:330.54 76: 75.77 77:139.70 78:126.66 79: 50.87 80: 34.97 81: 32.73 82: 24.14 83: 65.18 84:412.22 85: 21.53 86: 29.62 87: 53.33 88: 18.49 89: 68.40 90: 7.23 91: 98.65 92: 68.00 93: 87.28 94:201.47 95: 12.84 96: 37.23 97:271.58 98: 19.39 99: 11.07 100: 97.89 101: 29.15 102: 12.28 103: 80.09 104: 63.67 105: 27.20 106: 10.94 107: 41.81 108: 33.25 109: 8.12 110: 3.76 111: 7.82 112: 72.96 113:****** 114: 46.60 115: 70.16 116: 5.37 117:****** 118:159.83 119:****** 120:151.28 121:131.82 122:210.82 123: 56.06 124:233.58 125: 6.17 126: 72.79 127:611.03 128: 11.62 129: 10.80 130: 9.88 131: 90.28 132:304.68 133:160.12 134: 81.53 135:115.03 136:652.40 137:294.22 138: 26.04 139:149.07 140:215.43 141: 9.60 142:581.82 143: 8.58 144:261.00 145: 4.82 146: 90.49 147:366.87 148:299.24 149: 59.20 150:154.22 151: 43.83 152:211.04 153:245.14 154: 21.37 155:156.12 156:205.85 157:333.92 158:129.41 159:245.47 160:565.86 161: 38.08 162:****** 163:****** 164:351.60 165:263.97 166:110.50 167:391.04 168:132.07 169:372.80 170:954.05 171:865.81 172: 95.90 173: 62.92 174: 89.19 175:131.24 176:148.30 177: 73.26 178:609.44 179: 63.23 180:517.93 181: 87.51 182: 48.92 183: 7.68 184:374.96 185:162.39 186:724.03 187:854.71 188: 50.30 189:889.92 190:770.89 191:636.80 192: 88.35 193: 29.06 194: 63.73 195: 54.39 196:233.04 197:282.88 198:883.62 199: 39.44 200: 28.26 201:185.14 202:626.70 203:130.72 204: 79.79 205:843.91 206:****** 207:214.51 208:220.71 209: 36.34 210:107.06 211: 30.33 212:177.99 213:622.24 214: 6.17 215:704.64 216:186.43 217:239.04 218: 89.41 219: 15.34 220:184.59 221:490.86 222:448.25 223: 54.29 224:563.53 225: 39.84 226: 32.57 227:184.27 228: 21.69 229:248.93 230:635.46 231:****** 232:497.28 233:170.56 234:****** 235:****** 236:361.42 237:****** 238:276.13 239:487.96 240: 8.74 241:101.08 242:121.91 243: 16.86 244: 16.91 245:317.13 246: 17.47 247: 86.08 248:****** 249:349.91 250: 53.91 251:304.37 252: 75.28 253: 63.63 254:194.02 255: 27.39 256: 49.77 257: 56.51 258:430.14 259:730.81 260:100.53 261:****** 262: 34.27 263: 19.70 264:284.53 265:112.99 266: 21.62 267: 28.27 268:516.76 269: 32.57 270: 66.89 271: 27.59 272:193.80 273: 32.23 274:140.28 275:356.78 276:555.45 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 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 269 : : # imaginary freq. 1 : : 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 18.25 -2.03206 ( 1.75%) -1.35502 ( 98.25%) -1.36684 2 21.22 -1.94289 ( 3.14%) -1.31041 ( 96.86%) -1.33029 3 27.49 -1.78975 ( 8.37%) -1.23376 ( 91.63%) -1.28030 4 29.46 -1.74886 ( 10.75%) -1.21328 ( 89.25%) -1.27086 5 40.14 -1.56599 ( 29.34%) -1.12164 ( 70.66%) -1.25200 6 43.17 -1.52295 ( 35.72%) -1.10005 ( 64.28%) -1.25112 7 47.10 -1.47150 ( 44.06%) -1.07422 ( 55.94%) -1.24926 8 48.78 -1.45085 ( 47.53%) -1.06385 ( 52.47%) -1.24781 9 59.20 -1.33681 ( 66.27%) -1.00651 ( 33.73%) -1.22542 10 63.38 -1.29668 ( 72.08%) -0.98630 ( 27.92%) -1.21003 11 64.50 -1.28638 ( 73.47%) -0.98111 ( 26.53%) -1.20539 12 69.45 -1.24293 ( 78.83%) -0.95919 ( 21.17%) -1.18285 13 79.95 -1.16040 ( 86.74%) -0.91748 ( 13.26%) -1.12817 14 86.73 -1.11286 ( 90.05%) -0.89339 ( 9.95%) -1.09102 15 98.62 -1.03797 ( 93.80%) -0.85532 ( 6.20%) -1.02665 16 99.92 -1.03035 ( 94.10%) -0.85143 ( 5.90%) -1.01979 17 109.25 -0.97856 ( 95.80%) -0.82498 ( 4.20%) -0.97211 18 112.23 -0.96301 ( 96.21%) -0.81702 ( 3.79%) -0.95748 19 129.77 -0.87938 ( 97.84%) -0.77401 ( 2.16%) -0.87711 20 133.66 -0.86244 ( 98.08%) -0.76525 ( 1.92%) -0.86057 21 140.18 -0.83525 ( 98.41%) -0.75115 ( 1.59%) -0.83391 22 151.01 -0.79293 ( 98.81%) -0.72911 ( 1.19%) -0.79218 23 157.61 -0.76872 ( 99.00%) -0.71643 ( 1.00%) -0.76819 24 164.16 -0.74577 ( 99.15%) -0.70437 ( 0.85%) -0.74541 25 170.46 -0.72463 ( 99.27%) -0.69322 ( 0.73%) -0.72440 26 173.49 -0.71478 ( 99.31%) -0.68800 ( 0.69%) -0.71459 27 181.25 -0.69036 ( 99.42%) -0.67503 ( 0.58%) -0.69027 28 184.86 -0.67942 ( 99.47%) -0.66920 ( 0.53%) -0.67937 29 187.39 -0.67187 ( 99.50%) -0.66516 ( 0.50%) -0.67184 30 190.31 -0.66332 ( 99.53%) -0.66058 ( 0.47%) -0.66331 31 193.40 -0.65443 ( 99.56%) -0.65581 ( 0.44%) -0.65444 32 203.32 -0.62697 ( 99.64%) -0.64100 ( 0.36%) -0.62703 33 207.94 -0.61468 ( 99.67%) -0.63433 ( 0.33%) -0.61475 34 217.23 -0.59094 ( 99.72%) -0.62138 ( 0.28%) -0.59103 35 218.17 -0.58862 ( 99.72%) -0.62011 ( 0.28%) -0.58870 36 228.84 -0.56290 ( 99.77%) -0.60596 ( 0.23%) -0.56300 37 232.02 -0.55552 ( 99.78%) -0.60187 ( 0.22%) -0.55562 38 238.59 -0.54066 ( 99.81%) -0.59360 ( 0.19%) -0.54076 39 244.89 -0.52685 ( 99.83%) -0.58588 ( 0.17%) -0.52695 40 255.11 -0.50537 ( 99.85%) -0.57378 ( 0.15%) -0.50547 41 272.99 -0.47024 ( 99.89%) -0.55370 ( 0.11%) -0.47033 42 279.71 -0.45779 ( 99.90%) -0.54650 ( 0.10%) -0.45788 43 290.94 -0.43782 ( 99.91%) -0.53483 ( 0.09%) -0.43791 44 292.97 -0.43432 ( 99.92%) -0.53277 ( 0.08%) -0.43440 45 296.49 -0.42833 ( 99.92%) -0.52924 ( 0.08%) -0.42841 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.351E+21 29620.105 184.648 180.922 ROT 0.670E+08 888.752 2.981 38.792 INT 0.235E+29 30508.858 187.629 219.713 TR 0.225E+29 1481.254 4.968 45.953 TOT 31990.1115 192.5972 265.6666 1111.5489 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.509795E-01 0.741196E+00 0.126227E+00 0.614969E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -159.155960857223 Eh :: ::.................................................:: :: total energy -159.770930336763 Eh :: :: zero point energy 0.690216752491 Eh :: :: G(RRHO) w/o ZPVE -0.075247272951 Eh :: :: G(RRHO) contrib. 0.614969479540 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -159.770930336763 Eh | | TOTAL ENTHALPY -159.029734096584 Eh | | TOTAL FREE ENERGY -159.155960857223 Eh | | GRADIENT NORM 0.000590444560 Eh/α | | HOMO-LUMO GAP 0.086474316487 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -2- hessian_numhess: Hessian element 252 178 is not symmetric: 1.352116E-04 -1.020484E-02 -1- hessian_numhess: Hessian element 178 252 is not symmetric: -1.020484E-02 1.352116E-04 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:27:46.279 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 36.684 sec * cpu-time: 0 d, 0 h, 6 min, 16.140 sec * ratio c/w: 10.253 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.444 sec * cpu-time: 0 d, 0 h, 0 min, 4.042 sec * ratio c/w: 9.106 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.113 sec * cpu-time: 0 d, 0 h, 1 min, 37.224 sec * ratio c/w: 11.984 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 24.697 sec * cpu-time: 0 d, 0 h, 4 min, 32.276 sec * ratio c/w: 11.025 speedup