      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           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 2026/10/15 at 11:19:08.616     
   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 --gxtb
          coordinate file            : structure.xyz
          omp threads                :                     1

core increment energy         -6.9427417220700E+01 Eh
dispersion energy              3.0391140587113E-07 Eh
molecular charge               0.0000000000000E+00 e
number of electrons            7.9999999999502E+00 e
number of unpaired electrons   0.0000000000000E+00 e
wavefunction                   unrestricted
integral cutoff                2.6907767250513E+01 bohr
energy convergence             1.0000000000000E-06 Eh
density convergence            2.0000000000000E-05 e

------------------------------------------------------------
  cycle        total energy    energy error   density error
------------------------------------------------------------
      1     -76.34521476957  -6.9177979E+00   0.0000000E+00
      2     -76.37253002061  -2.7315251E-02   1.3310324E-01
      3     -76.39205878876  -1.9528768E-02   1.0670854E-01
      4     -76.43718083034  -4.5122042E-02   8.6068755E-02
      5     -76.43738546667  -2.0463633E-04   7.3037618E-03
      6     -76.43742403253  -3.8565859E-05   1.8744610E-03
      7     -76.43742419410  -1.6156949E-07   1.0043605E-04
      8     -76.43742419796  -3.8658134E-09   3.0788988E-05
      9     -76.43742419796  -1.2878587E-13   2.7737975E-07
------------------------------------------------------------

electronic energy             -7.0100072811724E+00 Eh
total energy                  -7.6437424197961E+01 Eh

Post processing:
 | Mayer-Wiberg bond orders
 | Molecular Multipole Moments

 total:                                   0.002 sec
 - increment                              0.000 sec (  0%)
 - repulsion                              0.000 sec (  0%)
 - dispersion                             0.000 sec (  1%)
 - coulomb                                0.000 sec (  1%)
 - exchange                               0.000 sec (  0%)
 - hamiltonian                            0.000 sec ( 14%)
 - acp                                    0.000 sec (  4%)
 - post processing                        0.000 sec (  1%)
 - scc                                    0.001 sec ( 37%)
 - coulomb gradient                       0.000 sec (  1%)
 - dispersion gradient                    0.000 sec (  0%)
 - exchange gradient                      0.000 sec (  0%)
 - repulsion gradient                     0.000 sec (  0%)
 - acp gradient                           0.000 sec ( 15%)
 - hamiltonian gradient                   0.000 sec ( 13%)
 - gradient                               0.001 sec ( 33%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy             -76.437424197961 Eh    ::
         :: gradient norm              0.015282155929 Eh/a0 ::
         :: HOMO-LUMO gap             19.649612694795 eV    ::
         ::.................................................::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge              -0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::

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

    * Orbital Energies and Occupations
------------------------------------------------------------------
alpha #    Occupation            Energy/Eh            Energy/eV
------------------------------------------------------------------
      1        1.0000           -1.0761522             -29.2836
      2        1.0000           -0.5420853             -14.7509
      3        1.0000           -0.4806878             -13.0802
      4        1.0000           -0.4258243             -11.5873 (HOMO)
      5                          0.2962856               8.0623 (LUMO)
      6                          0.3239403               8.8149
------------------------------------------------------------------
               HL-Gap            0.7221099 Eh           19.6496 eV
------------------------------------------------------------------

------------------------------------------------------------------
 beta #    Occupation            Energy/Eh            Energy/eV
------------------------------------------------------------------
      1        1.0000           -1.0761522             -29.2836
      2        1.0000           -0.5420853             -14.7509
      3        1.0000           -0.4806878             -13.0802
      4        1.0000           -0.4258243             -11.5873 (HOMO)
      5                          0.2962856               8.0623 (LUMO)
      6                          0.3239403               8.8149
------------------------------------------------------------------
               HL-Gap            0.7221099 Eh           19.6496 eV
------------------------------------------------------------------

Atomic charges and shell populations (in atomic units):
------------------------------------------------------
     #    Z                q          p(s)       p(p)
------------------------------------------------------
     1    8 O      -0.628932      1.806424   4.822508
     2    1 H       0.314457      0.685543
     3    1 H       0.314475      0.685525
------------------------------------------------------

Atomic and shell magnetization (in atomic units):
------------------------------------------------------
     #    Z                m          m(s)       m(p)
------------------------------------------------------
     1    8 O       0.000000      0.000000   0.000000
     2    1 H       0.000000      0.000000
     3    1 H       0.000000      0.000000
------------------------------------------------------


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    1.797 --     2 H    0.899     3 H    0.899
     2   1 H    0.901 --     1 O    0.899
     3   1 H    0.901 --     1 O    0.899
 ---------------------------------------------------------------------------

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

Atomic dipole moments (in atomic units):
---------------------------------------------------------
     #    Z                 x            y            z
---------------------------------------------------------
           total     0.660069     0.488832    -0.345504
---------------------------------------------------------
         |total|     0.891079     2.264897 Debye


           -------------------------------------------------
          | TOTAL ENERGY              -76.437424197961 Eh   |
          | GRADIENT NORM               0.015282155929 Eh/α |
           -------------------------------------------------

------------------------------------------------------------------------
 * finished run on 2026/10/15 at 11:19:08.622     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.005 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.004 sec
 * ratio c/w:     0.812 speedup
 SCF:
 * wall-time:     0 d,  0 h,  0 min,  0.002 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.002 sec
 * ratio c/w:     1.000 speedup

normal termination of xtb
