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

   * xtb version 6.4.1 (afa7bdf) compiled by 'ehlert@majestix' on 2021-06-10

   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 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, J. Koopman
   C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
   J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
   M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
   
 * started run on 2021/07/14 at 23:51:19.577     

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

          program call               : /home/alvin/work_at_HU/nomad/xtb/xtb-6.4.1/bin/xtb coord
          coordinate file            : coord
          omp threads                :                     8
          number of atoms            :                     3
          number of electrons        :                     8
          charge                     :                     0
          spin                       :                   0.0
          first test random number   :      0.00760397671086

   ID    Z sym.   atoms
    1    8 o      1
    2    1 h      2, 3

           -------------------------------------------------
          |                 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          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -5.1027888 -0.510279E+01  0.421E+00   14.83       0.0  T
   2     -5.1040645 -0.127572E-02  0.242E+00   14.55       1.0  T
   3     -5.1042978 -0.233350E-03  0.381E-01   14.33       1.0  T
   4     -5.1043581 -0.602769E-04  0.885E-02   14.48       1.0  T
   5     -5.1043609 -0.280751E-05  0.566E-02   14.43       1.0  T
   6     -5.1043628 -0.188160E-05  0.131E-03   14.45      44.1  T
   7     -5.1043628 -0.455326E-09  0.978E-04   14.45      59.1  T
   8     -5.1043628 -0.572165E-09  0.192E-05   14.45    3009.1  T

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

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.6808797             -18.5277
         2        2.0000           -0.5666769             -15.4201
         3        2.0000           -0.5137308             -13.9793
         4        2.0000           -0.4471010             -12.1662 (HOMO)
         5                          0.0839402               2.2841 (LUMO)
         6                          0.2414240               6.5695
      -------------------------------------------------------------
                  HL-Gap            0.5310412 Eh           14.4504 eV
             Fermi-level           -0.1815804 Eh           -4.9411 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.015 sec
 SCC setup                      ...        0 min,  0.008 sec ( 52.802%)
 Dispersion                     ...        0 min,  0.000 sec (  2.781%)
 classical contributions        ...        0 min,  0.003 sec ( 22.287%)
 integral evaluation            ...        0 min,  0.000 sec (  2.163%)
 iterations                     ...        0 min,  0.002 sec ( 14.997%)
 molecular gradient             ...        0 min,  0.001 sec (  3.525%)
 printout                       ...        0 min,  0.000 sec (  1.043%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -5.070451354837 Eh    ::
         :: gradient norm              0.006457413619 Eh/a0 ::
         :: HOMO-LUMO gap             14.450365663200 eV    ::
         ::.................................................::
         :: SCC energy                -5.104362813390 Eh    ::
         :: -> isotropic ES            0.031407939394 Eh    ::
         :: -> anisotropic ES          0.000563292163 Eh    ::
         :: -> anisotropic XC         -0.000813614330 Eh    ::
         :: -> dispersion             -0.000141250561 Eh    ::
         :: repulsion energy           0.033911458523 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           -0.6808797             -18.5277
         2        2.0000           -0.5666769             -15.4201
         3        2.0000           -0.5137308             -13.9793
         4        2.0000           -0.4471010             -12.1662 (HOMO)
         5                          0.0839402               2.2841 (LUMO)
         6                          0.2414240               6.5695
      -------------------------------------------------------------
                  HL-Gap            0.5310412 Eh           14.4504 eV
             Fermi-level           -0.1815804 Eh           -4.9411 eV

     #   Z          covCN         q      C6AA      α(0)
     1   8 o        1.611    -0.563    24.322     6.656
     2   1 h        0.805     0.282     0.779     1.386
     3   1 h        0.805     0.282     0.779     1.386

 Mol. C6AA /au·bohr⁶  :         44.526286
 Mol. C8AA /au·bohr⁸  :        795.400322
 Mol. α(0) /au        :          9.428912


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    1.841 --     3 h    0.920     2 h    0.920
     2   1 h    0.921 --     1 o    0.920
     3   1 h    0.921 --     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:        0.000       0.000       0.622
   full:        0.000       0.000       0.889       2.260
molecular quadrupole (traceless):
                xx          xy          yy          xz          yz          zz
 q only:        1.285       0.000      -0.471       0.000       0.000      -0.814
  q+dip:        1.693       0.000      -0.541       0.000      -0.000      -1.152
   full:        1.904       0.000      -0.803      -0.000      -0.000      -1.102


           -------------------------------------------------
          | TOTAL ENERGY               -5.070451354837 Eh   |
          | GRADIENT NORM               0.006457413619 Eh/α |
          | HOMO-LUMO GAP              14.450365663200 eV   |
           -------------------------------------------------

------------------------------------------------------------------------
 * finished run on 2021/07/14 at 23:51:19.649     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.072 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.417 sec
 * ratio c/w:     5.814 speedup
 SCF:
 * wall-time:     0 d,  0 h,  0 min,  0.015 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.098 sec
 * ratio c/w:     6.336 speedup

