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

   * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22

   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 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., 2023, just accepted.
   
   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, 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 11:19:08.554     
   ID    Z sym.   atoms
    1    8 O      1
    2    1 H      2, 3

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

          program call               : xtb structure.xyz --opt --chrg 0 --uhf 0 --gfn 2
          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                    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          :
          :  net charge                          0          :
          :  unpaired electrons                  0          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -5.1000748 -0.510007E+01  0.415E+00   14.59       0.0  T
   2     -5.1014972 -0.142244E-02  0.237E+00   14.29       1.0  T
   3     -5.1017398 -0.242542E-03  0.391E-01   14.06       1.0  T
   4     -5.1018027 -0.629647E-04  0.837E-02   14.21       1.0  T
   5     -5.1018056 -0.287405E-05  0.538E-02   14.16       1.1  T
   6     -5.1018074 -0.183332E-05  0.103E-03   14.18      56.3  T
   7     -5.1018074  0.137578E-09  0.993E-04   14.18      58.1  T
   8     -5.1018074 -0.629379E-09  0.212E-05   14.18    2723.8  T

   *** convergence criteria satisfied after 8 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.6802932             -18.5117
         2        2.0000           -0.5650945             -15.3770
         3        2.0000           -0.5150954             -14.0165
         4        2.0000           -0.4471159             -12.1666 (HOMO)
         5                          0.0739743               2.0129 (LUMO)
         6                          0.2226991               6.0600
      -------------------------------------------------------------
                  HL-Gap            0.5210902 Eh           14.1796 eV
             Fermi-level           -0.1865708 Eh           -5.0768 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.002 sec
 SCC setup                      ...        0 min,  0.000 sec (  2.907%)
 Dispersion                     ...        0 min,  0.000 sec (  0.560%)
 classical contributions        ...        0 min,  0.000 sec (  0.316%)
 integral evaluation            ...        0 min,  0.000 sec (  3.163%)
 iterations                     ...        0 min,  0.002 sec ( 87.860%)
 molecular gradient             ...        0 min,  0.000 sec (  3.467%)
 printout                       ...        0 min,  0.000 sec (  1.277%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -5.070218272202 Eh    ::
         :: gradient norm              0.018389449354 Eh/a0 ::
         :: HOMO-LUMO gap             14.179585734774 eV    ::
         ::.................................................::
         :: SCC energy                -5.101807439669 Eh    ::
         :: -> isotropic ES            0.031392412133 Eh    ::
         :: -> anisotropic ES          0.000696665222 Eh    ::
         :: -> anisotropic XC         -0.000695301867 Eh    ::
         :: -> dispersion             -0.000141490549 Eh    ::
         :: repulsion energy           0.031589167467 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge               0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::

      ----------------------------------------------------------- 
     |                   =====================                   |
     |                        A N C O P T                        |
     |                   =====================                   |
     |               Approximate Normal Coordinate               |
     |                Rational Function Optimizer                |
      ----------------------------------------------------------- 
      ----------------------------------------------------------- 
     |                   =====================                   |
     |                        A N C O P T                        |
     |                   =====================                   |
     |               Approximate Normal Coordinate               |
     |                Rational Function Optimizer                |
      ----------------------------------------------------------- 

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :   optimization level            normal          :
          :   max. optcycles                   200          :
          :   ANC micro-cycles                  20          :
          :   degrees of freedom                 3          :
          :.................................................:
          :   RF solver                   davidson          :
          :   write xtbopt.log                true          :
          :   linear?                        false          :
          :   energy convergence         0.5000000E-05 Eh   :
          :   grad. convergence          0.1000000E-02 Eh/α :
          :   maxmium RF displ.          1.0000000          :
          :   Hlow (freq-cutoff)         0.1000000E-01      :
          :   Hmax (freq-cutoff)         5.0000000          :
          :   S6 in model hess.         20.0000000          :
          ...................................................

generating ANC from exact Hessian ...
Using Lindh-Hessian (1995)
 Shifting diagonal of input Hessian by   0.000000000000000E+000
 Lowest  eigenvalues of input Hessian
    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
    0.277566    1.199166    1.362800
 Highest eigenvalues
    0.000000    0.000000    0.000000    0.277566    1.199166    1.362800
 

........................................................................
.............................. CYCLE    1 ..............................
........................................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -5.1018074 -0.510181E+01  0.118E-07   14.18       0.0  T
   2     -5.1018074 -0.177636E-14  0.625E-08   14.18  100000.0  T
   3     -5.1018074  0.266454E-14  0.666E-09   14.18  100000.0  T
     SCC iter.                  ...        0 min,  0.000 sec
     gradient                   ...        0 min,  0.000 sec
 * total energy  :    -5.0702183 Eh     change       -0.2788880E-12 Eh
   gradient norm :     0.0183896 Eh/α   predicted     0.0000000E+00 (-100.00%)
   displ. norm   :     0.0208237 α      lambda       -0.3267390E-03
   maximum displ.:     0.0149585 α      in ANC's #2, #1, #3, ...

........................................................................
.............................. CYCLE    2 ..............................
........................................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -5.1037886 -0.510379E+01  0.779E-02   14.37       0.0  T
   2     -5.1037902 -0.166563E-05  0.411E-02   14.36       1.4  T
   3     -5.1037905 -0.265377E-06  0.118E-02   14.35       4.9  T
   4     -5.1037905 -0.274403E-07  0.186E-03   14.36      31.1  T
   5     -5.1037905 -0.777858E-10  0.606E-05   14.36     953.2  T
   6     -5.1037905 -0.594191E-12  0.173E-05   14.36    3343.1  T
     SCC iter.                  ...        0 min,  0.000 sec
     gradient                   ...        0 min,  0.000 sec
 * total energy  :    -5.0704590 Eh     change       -0.2407624E-03 Eh
   gradient norm :     0.0080394 Eh/α   predicted    -0.1634392E-03 ( -32.12%)
   displ. norm   :     0.0247628 α      lambda       -0.1581882E-03
   maximum displ.:     0.0212735 α      in ANC's #1, #2, #3, ...

........................................................................
.............................. CYCLE    3 ..............................
........................................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -5.1050728 -0.510507E+01  0.741E-02   14.44       0.0  T
   2     -5.1050744 -0.151823E-05  0.391E-02   14.43       1.5  T
   3     -5.1050746 -0.235270E-06  0.112E-02   14.42       5.2  T
   4     -5.1050746 -0.227907E-07  0.157E-03   14.43      36.9  T
   5     -5.1050746 -0.496776E-10  0.620E-05   14.43     930.7  T
   6     -5.1050746 -0.421885E-12  0.216E-05   14.43    2670.8  T
     SCC iter.                  ...        0 min,  0.000 sec
     gradient                   ...        0 min,  0.000 sec
 * total energy  :    -5.0705427 Eh     change       -0.8363630E-04 Eh
   gradient norm :     0.0009257 Eh/α   predicted    -0.7914236E-04 (  -5.37%)
   displ. norm   :     0.0057065 α      lambda       -0.2831827E-05
   maximum displ.:     0.0056998 α      in ANC's #1, #2, #3, ...

........................................................................
.............................. CYCLE    4 ..............................
........................................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -5.1049167 -0.510492E+01  0.104E-02   14.39       0.0  T
   2     -5.1049167 -0.112439E-07  0.592E-03   14.39       9.8  T
   3     -5.1049167 -0.144712E-08  0.960E-04   14.39      60.1  T
   4     -5.1049167 -0.294009E-09  0.133E-04   14.39     435.5  T
     SCC iter.                  ...        0 min,  0.000 sec
     gradient                   ...        0 min,  0.000 sec
 * total energy  :    -5.0705444 Eh     change       -0.1679884E-05 Eh
   gradient norm :     0.0001840 Eh/α   predicted    -0.1416760E-05 ( -15.66%)
   displ. norm   :     0.0011881 α      lambda       -0.1411885E-06
   maximum displ.:     0.0011296 α      in ANC's #1, #2, #3, ...

   *** GEOMETRY OPTIMIZATION CONVERGED AFTER 4 ITERATIONS ***

------------------------------------------------------------------------
 total energy gain   :        -0.0003261 Eh       -0.2046 kcal/mol
 total RMSD          :         0.0288535 a0        0.0153 Å
 total power (kW/mol):        -0.2140298 (step) -797.0753 (real)
------------------------------------------------------------------------

 ANCopt (total)                0 d,  0 h,  0 min,  0.001 sec
 optimizer setup                ...        0 min,  0.000 sec (  3.333%)
 model hessian                  ...        0 min,  0.000 sec (  3.157%)
 ANC generation                 ...        0 min,  0.000 sec (  2.053%)
 coordinate transformation      ...        0 min,  0.000 sec (  1.015%)
 single point calculation       ...        0 min,  0.001 sec ( 70.684%)
 optimization log               ...        0 min,  0.000 sec (  4.812%)
 hessian update                 ...        0 min,  0.000 sec (  0.640%)
 rational function              ...        0 min,  0.000 sec (  7.042%)

================
 final structure:
================
3
 xtb: 6.7.1 (edcfbbe)
O            0.01378322888379        0.01028872664129       -0.00716748832607
H            0.26833378088790        0.89456061311813        0.26361125012290
H            0.60160893183679       -0.25025713031650       -0.71894464381228
 
 Bond Distances (Angstroems)
 ---------------------------
O1-H2=0.9592         O1-H3=0.9592         H2-O1=0.9592         H3-O1=0.9592         
 O  H  Rav=0.9592 sigma=0.0000  Rmin=0.9592  Rmax=0.9592     2
 
 selected bond angles (degree)
 --------------------
H3-O1-H2=107.29                
 
 selected dihedral angles (degree)
 ---------------------------------

           -------------------------------------------------
          |                Final Singlepoint                |
           -------------------------------------------------

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                   6          :
          :  # atomic orbitals                   6          :
          :  # shells                            4          :
          :  # electrons                         8          :
          :  max. iterations                   250          :
          :  Hamiltonian                  GFN2-xTB          :
          :  restarted?                      false          :
          :  GBSA solvation                  false          :
          :  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          :
          :  net charge                          0          :
          :  unpaired electrons                  0          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -5.1049167 -0.510492E+01  0.437E-06   14.39       0.0  T
   2     -5.1049167 -0.444089E-14  0.274E-06   14.39   21081.8  T
   3     -5.1049167  0.266454E-14  0.244E-07   14.39  100000.0  T

   *** convergence criteria satisfied after 3 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.6800518             -18.5052
         2        2.0000           -0.5683539             -15.4657
         3        2.0000           -0.5107747             -13.8989
         4        2.0000           -0.4463595             -12.1461 (HOMO)
         5                          0.0823195               2.2400 (LUMO)
         6                          0.2517552               6.8506
      -------------------------------------------------------------
                  HL-Gap            0.5286790 Eh           14.3861 eV
             Fermi-level           -0.1820200 Eh           -4.9530 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.000 sec
 SCC setup                      ...        0 min,  0.000 sec ( 10.932%)
 Dispersion                     ...        0 min,  0.000 sec (  2.112%)
 classical contributions        ...        0 min,  0.000 sec (  0.994%)
 integral evaluation            ...        0 min,  0.000 sec ( 16.646%)
 iterations                     ...        0 min,  0.000 sec ( 34.286%)
 molecular gradient             ...        0 min,  0.000 sec ( 23.975%)
 printout                       ...        0 min,  0.000 sec (  6.708%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -5.070544350788 Eh    ::
         :: gradient norm              0.000183641165 Eh/a0 ::
         :: HOMO-LUMO gap             14.386087576230 eV    ::
         ::.................................................::
         :: SCC energy                -5.104916712672 Eh    ::
         :: -> isotropic ES            0.031461478531 Eh    ::
         :: -> anisotropic ES          0.000390506584 Eh    ::
         :: -> anisotropic XC         -0.000883321109 Eh    ::
         :: -> dispersion             -0.000141079358 Eh    ::
         :: repulsion energy           0.034372361884 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           -0.6800518             -18.5052
         2        2.0000           -0.5683539             -15.4657
         3        2.0000           -0.5107747             -13.8989
         4        2.0000           -0.4463595             -12.1461 (HOMO)
         5                          0.0823195               2.2400 (LUMO)
         6                          0.2517552               6.8506
      -------------------------------------------------------------
                  HL-Gap            0.5286790 Eh           14.3861 eV
             Fermi-level           -0.1820200 Eh           -4.9530 eV

     #   Z          covCN         q      C6AA      α(0)
     1   8 O        1.611    -0.565    24.359     6.661
     2   1 H        0.805     0.282     0.776     1.384
     3   1 H        0.805     0.282     0.776     1.384

 Mol. C6AA /au·bohr⁶  :         44.535547
 Mol. C8AA /au·bohr⁸  :        795.747251
 Mol. α(0) /au        :          9.429130


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    1.840 --     2 H    0.920     3 H    0.920
     2   1 H    0.920 --     1 O    0.920
     3   1 H    0.920 --     1 O    0.920
 ---------------------------------------------------------------------------

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

molecular dipole:
                 x           y           z       tot (Debye)
 q only:        0.450       0.333      -0.235
   full:        0.646       0.478      -0.338       2.216
molecular quadrupole (traceless):
                xx          xy          yy          xz          yz          zz
 q only:       -0.293       0.135       0.356      -0.547       0.629      -0.062
  q+dip:       -0.373       0.182       0.457      -0.709       0.805      -0.084
   full:       -0.438       0.236       0.546      -0.863       0.956      -0.109

           -------------------------------------------------
          |                Geometry Summary                 |
           -------------------------------------------------

      molecular mass/u    :       18.0152864
   center of mass at/Å    :        0.0609135       0.0451857      -0.0318410
  moments of inertia/u·Å² :        0.5787670E+00   0.1203026E+01   0.1781793E+01
rotational constants/cm⁻¹ :        0.2912681E+02   0.1401269E+02   0.9461050E+01

 * 2 selected distances

     #   Z          #   Z                                           value/Å
     1   8 O        2   1 H                                       0.9591945 (max)
     1   8 O        3   1 H                                       0.9591924 (min)

 * 1 distinct bonds (by element types)

   Z      Z             #   av. dist./Å        max./Å        min./Å
   1 H    8 O           2     0.9591934     0.9591945     0.9591924


optimized geometry written to: xtbopt.xyz


           -------------------------------------------------
          | TOTAL ENERGY               -5.070544350788 Eh   |
          | GRADIENT NORM               0.000183641165 Eh/α |
          | HOMO-LUMO GAP              14.386087576230 eV   |
           -------------------------------------------------

------------------------------------------------------------------------
 * finished run on 2026/10/15 at 11:19:08.564     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.009 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.008 sec
 * ratio c/w:     0.887 speedup
 SCF:
 * wall-time:     0 d,  0 h,  0 min,  0.002 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.001 sec
 * ratio c/w:     0.576 speedup
 ANC optimizer:
 * 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:     0.968 speedup

normal termination of xtb
