      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           x T B                           |     
     |                   =====================                   |     
     |                         S. Grimme                         |     
     |          Mulliken Center for Theoretical Chemistry        |     
     |                    University of Bonn                     |     
      -----------------------------------------------------------      

   * xtb version 6.7.1 (26dd68d) compiled by 'froitzheim@fs7' on 2026-05-14

   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 g-xTB:
   * T. Froitzheim, M. Müller, A. Hansen, S. Grimme, ChemRxiv, 2025, preprint.
     DOI: 10.26434/chemrxiv-2025-bjxv
   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 ddCOSMO and CPCM-X implicit solvation:
   * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A,
     2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382
   
   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
   
   for ONIOM refer to:
   * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch,
     Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E
   
   for DIPRO refer to:
   * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen,
     J. Chem. Phys. 159, 144106 (2023). DOI: 10.1063/5.0167484
   
   for PTB refer to:
   * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111.
     DOI: 10.1063/5.0137838
   
   with help from (in alphabetical order)
   P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher,
   M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, M. Friede, T. Froitzheim,
   I. Gerasimov, C. Hölzer, A. Katbashev, J. Kohn, 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 2026/10/19 at 17:41:13.135     
   ID    Z sym.   atoms
    1    8 O      1
    2    1 H      2, 3

           -------------------------------------------------
          |                Calculation Setup                |
           -------------------------------------------------

          program call               : xtb structure.xyz --grad --chrg 0 --uhf 0 --gfn 2 --input xcontrol
          coordinate file            : structure.xyz
          omp threads                :                     1


           -------------------------------------------------
          |                 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


          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                   6          :
          :  # atomic orbitals                   6          :
          :  # shells                            4          :
          :  # electrons                         8          :
          :  max. iterations                   250          :
          :  Hamiltonian                  GFN2-xTB          :
          :  restarted?                      false          :
          :  GBSA solvation                  false          :
          :  PC potential                     true          :
          :  -> # point charges                  2          :
          :  -> sum of PC               -0.4000000     e    :
          :  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          :
          :  net charge                          0          :
          :  unpaired electrons                  0          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -5.0937898 -0.509379E+01  0.408E+00   14.34       0.0  T
   2     -5.0946896 -0.899820E-03  0.238E+00   14.13       1.0  T
   3     -5.0948779 -0.188319E-03  0.333E-01   13.97       1.0  T
   4     -5.0949279 -0.499316E-04  0.781E-02   14.10       1.0  T
   5     -5.0949303 -0.240505E-05  0.507E-02   14.06       1.1  T
   6     -5.0949316 -0.134784E-05  0.206E-03   14.08      28.0  T
   7     -5.0949316 -0.158260E-08  0.107E-03   14.08      53.7  T
   8     -5.0949316 -0.539606E-09  0.130E-04   14.08     442.8  T
   9     -5.0949316 -0.558043E-11  0.336E-05   14.08    1717.4  T

   *** convergence criteria satisfied after 9 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.5898992             -16.0520
         2        2.0000           -0.4767528             -12.9731
         3        2.0000           -0.4257974             -11.5865
         4        2.0000           -0.3570046              -9.7146 (HOMO)
         5                          0.1603664               4.3638 (LUMO)
         6                          0.3084257               8.3927
      -------------------------------------------------------------
                  HL-Gap            0.5173710 Eh           14.0784 eV
             Fermi-level           -0.0983191 Eh           -2.6754 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.003 sec
 SCC setup                      ...        0 min,  0.000 sec (  2.116%)
 Dispersion                     ...        0 min,  0.000 sec (  0.680%)
 classical contributions        ...        0 min,  0.000 sec (  0.231%)
 integral evaluation            ...        0 min,  0.000 sec (  1.793%)
 iterations                     ...        0 min,  0.003 sec ( 91.208%)
 molecular gradient             ...        0 min,  0.000 sec (  2.732%)
 printout                       ...        0 min,  0.000 sec (  1.058%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -5.063342446428 Eh    ::
         :: gradient norm              0.026490666817 Eh/a0 ::
         :: HOMO-LUMO gap             14.078381227522 eV    ::
         ::.................................................::
         :: SCC energy                -5.094931613895 Eh    ::
         :: -> isotropic ES            0.028038153520 Eh    ::
         :: -> anisotropic ES          0.000861979037 Eh    ::
         :: -> anisotropic XC         -0.000882835149 Eh    ::
         :: -> dispersion             -0.000145496239 Eh    ::
         :: repulsion energy           0.031589167467 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge               0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::

           -------------------------------------------------
          |                Property Printout                |
           -------------------------------------------------

    * Orbital Energies and Occupations

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.5898992             -16.0520
         2        2.0000           -0.4767528             -12.9731
         3        2.0000           -0.4257974             -11.5865
         4        2.0000           -0.3570046              -9.7146 (HOMO)
         5                          0.1603664               4.3638 (LUMO)
         6                          0.3084257               8.3927
      -------------------------------------------------------------
                  HL-Gap            0.5173710 Eh           14.0784 eV
             Fermi-level           -0.0983191 Eh           -2.6754 eV

     #   Z          covCN         q      C6AA      α(0)
     1   8 O        1.609    -0.526    23.486     6.541
     2   1 H        0.804     0.285     0.767     1.375
     3   1 H        0.804     0.241     0.931     1.515

 Mol. C6AA /au·bohr⁶  :         44.377788
 Mol. C8AA /au·bohr⁸  :        788.307955
 Mol. α(0) /au        :          9.431448


Wiberg/Mayer (AO) data.
largest (>0.10) Wiberg bond orders for each atom

 ---------------------------------------------------------------------------
     #   Z sym  total        # sym  WBO       # sym  WBO       # sym  WBO
 ---------------------------------------------------------------------------
     1   8 O    1.859 --     3 H    0.941     2 H    0.918
     2   1 H    0.919 --     1 O    0.918
     3   1 H    0.942 --     1 O    0.941
 ---------------------------------------------------------------------------

Topologies differ in total number of bonds
Writing topology from bond orders to xtbtopo.mol

molecular dipole:
                 x           y           z       tot (Debye)
 q only:        0.425       0.373      -0.189
   full:        0.640       0.513      -0.312       2.230
molecular quadrupole (traceless):
                xx          xy          yy          xz          yz          zz
 q only:       -0.290       0.192       0.410      -0.452       0.567      -0.121
  q+dip:       -0.350       0.254       0.495      -0.630       0.722      -0.145
   full:       -0.416       0.302       0.581      -0.789       0.878      -0.165


           -------------------------------------------------
          | TOTAL ENERGY               -5.063342446428 Eh   |
          | GRADIENT NORM               0.026490666817 Eh/α |
          | HOMO-LUMO GAP              14.078381227522 eV   |
           -------------------------------------------------

------------------------------------------------------------------------
 * finished run on 2026/10/19 at 17:41:13.145     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.010 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.008 sec
 * ratio c/w:     0.830 speedup
 SCF:
 * wall-time:     0 d,  0 h,  0 min,  0.003 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.002 sec
 * ratio c/w:     0.565 speedup

normal termination of xtb
