      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           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 2022/04/26 at 11:59:55.216     

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

          program call               : ./xtb coord --gfn 1 --opt
          coordinate file            : coord
          omp threads                :                     8
          number of atoms            :                     3
          number of electrons        :                     8
          charge                     :                     0
          spin                       :                   0.0
          first test random number   :      0.39054100038297

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

           -------------------------------------------------
          |                 G F N 1 - x T B                 |
           -------------------------------------------------

        Reference                      10.1021/acs.jctc.7b00118
      * Hamiltonian:
        H0-scaling (s, p, d)           1.850000    2.250000    2.000000
        zeta-weighting                 0.000000
      * Dispersion:
        s8                             2.400000
        a1                             0.630000
        a2                             5.000000
        s9                             0.000000
      * Repulsion:
        kExp                           1.500000
        rExp                           1.000000
      * Coulomb:
        alpha                          2.000000
        third order                    atomic
        anisotropic                    false
      * Halogen bond correction:
        rad-scale                      1.300000
        damping                        0.440000


          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                   8          :
          :  # atomic orbitals                   8          :
          :  # shells                            6          :
          :  # electrons                         8          :
          :  # halogen bonds                     0          :
          :  max. iterations                   250          :
          :  Hamiltonian                  GFN1-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          0.2000000E-04 e    :
          :  Broyden damping             0.4000000          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -5.8044418 -0.580444E+01  0.464E+00    9.83       0.0  T
   2     -5.8053646 -0.922794E-03  0.268E+00    9.48       1.0  T
   3     -5.8054396 -0.749921E-04  0.210E-01    9.22       1.0  T
   4     -5.8054764 -0.367392E-04  0.227E-03    9.32      25.4  T
   5     -5.8054764 -0.496795E-08  0.127E-05    9.31    4546.4  T
   6     -5.8054764 -0.275335E-13  0.628E-06    9.31    9192.8  T

   *** convergence criteria satisfied after 6 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.7582169             -20.6321
         2        2.0000           -0.6111987             -16.6316
         3        2.0000           -0.5482427             -14.9184
         4        2.0000           -0.5002325             -13.6120 (HOMO)
         5                         -0.1579283              -4.2974 (LUMO)
         6                         -0.0504376              -1.3725
         7                          0.3334210               9.0728
         8                          0.4569909              12.4354
      -------------------------------------------------------------
                  HL-Gap            0.3423042 Eh            9.3146 eV
             Fermi-level           -0.3290804 Eh           -8.9547 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.002 sec
 SCC setup                      ...        0 min,  0.000 sec ( 10.029%)
 Dispersion                     ...        0 min,  0.000 sec ( 17.133%)
 classical contributions        ...        0 min,  0.000 sec (  1.325%)
 integral evaluation            ...        0 min,  0.000 sec ( 19.019%)
 iterations                     ...        0 min,  0.001 sec ( 34.950%)
 molecular gradient             ...        0 min,  0.000 sec ( 12.611%)
 printout                       ...        0 min,  0.000 sec (  3.839%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -5.768694907539 Eh    ::
         :: gradient norm              0.006990674788 Eh/a0 ::
         :: HOMO-LUMO gap              9.314571210716 eV    ::
         ::.................................................::
         :: SCC energy                -5.805476374212 Eh    ::
         :: -> electrostatic           0.050114150166 Eh    ::
         :: repulsion energy           0.036919047759 Eh    ::
         :: dispersion energy         -0.000137581086 Eh    ::
         :: halogen bond corr.         0.000000000000 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge              -0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::

      ----------------------------------------------------------- 
     |                   =====================                   |
     |                        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 :
          :   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   0.000000000000000E+000
 Lowest  eigenvalues of input Hessian
    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
    0.294939    1.219877    1.403885
 Highest eigenvalues
    0.000000    0.000000    0.000000    0.294939    1.219877    1.403885
 

........................................................................
.............................. CYCLE    1 ..............................
........................................................................
   1     -5.8054764 -0.580548E+01  0.438E-10    9.31       0.0  T
   2     -5.8054764 -0.710543E-14  0.143E-10    9.31  100000.0  T
   3     -5.8054764  0.266454E-14  0.650E-12    9.31  100000.0  T
     SCC iter.                  ...        0 min,  0.000 sec
     gradient                   ...        0 min,  0.000 sec
 * total energy  :    -5.7686949 Eh     change       -0.8881784E-15 Eh
   gradient norm :     0.0069907 Eh/α   predicted     0.0000000E+00 (-100.00%)
   displ. norm   :     0.0114004 α      lambda       -0.6313506E-04
   maximum displ.:     0.0101570 α      in ANC's #1, #2, #3, ...

........................................................................
.............................. CYCLE    2 ..............................
........................................................................
   1     -5.8060279 -0.580603E+01  0.216E-02    9.34       0.0  T
   2     -5.8060280 -0.139415E-06  0.112E-02    9.33       5.1  T
   3     -5.8060281 -0.149320E-07  0.234E-03    9.33      24.7  T
   4     -5.8060281 -0.156270E-08  0.317E-07    9.33  100000.0  T
   5     -5.8060281  0.000000E+00  0.276E-08    9.33  100000.0  T
     SCC iter.                  ...        0 min,  0.001 sec
     gradient                   ...        0 min,  0.000 sec
 * total energy  :    -5.7687451 Eh     change       -0.5022693E-04 Eh
   gradient norm :     0.0038046 Eh/α   predicted    -0.3157081E-04 ( -37.14%)
   displ. norm   :     0.0187607 α      lambda       -0.5737078E-04
   maximum displ.:     0.0175271 α      in ANC's #1, #2, #3, ...

........................................................................
.............................. CYCLE    3 ..............................
........................................................................
   1     -5.8065354 -0.580654E+01  0.296E-02    9.36       0.0  T
   2     -5.8065356 -0.267148E-06  0.153E-02    9.35       3.8  T
   3     -5.8065357 -0.291651E-07  0.322E-03    9.35      17.9  T
   4     -5.8065357 -0.289243E-08  0.600E-07    9.35   96296.3  T
   5     -5.8065357 -0.177636E-14  0.361E-08    9.35  100000.0  T
     SCC iter.                  ...        0 min,  0.000 sec
     gradient                   ...        0 min,  0.000 sec
 * total energy  :    -5.7687748 Eh     change       -0.2966183E-04 Eh
   gradient norm :     0.0002749 Eh/α   predicted    -0.2869621E-04 (  -3.26%)
   displ. norm   :     0.0017457 α      lambda       -0.2263203E-06
   maximum displ.:     0.0017452 α      in ANC's #1, #2, #3, ...

........................................................................
.............................. CYCLE    4 ..............................
........................................................................
   1     -5.8064794 -0.580648E+01  0.753E-04    9.35       0.0  T
   2     -5.8064794 -0.214694E-09  0.376E-04    9.35     153.5  T
   3     -5.8064794 -0.241194E-10  0.845E-05    9.35     683.2  T
   4     -5.8064794 -0.161560E-11  0.126E-09    9.35  100000.0  T
     SCC iter.                  ...        0 min,  0.000 sec
     gradient                   ...        0 min,  0.000 sec
 * total energy  :    -5.7687749 Eh     change       -0.1191356E-06 Eh
   gradient norm :     0.0000595 Eh/α   predicted    -0.1137865E-06 (  -4.49%)
   displ. norm   :     0.0004791 α      lambda       -0.1785935E-07
   maximum displ.:     0.0004684 α      in ANC's #1, #2, #3, ...

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

------------------------------------------------------------------------
 total energy gain   :        -0.0000800 Eh       -0.0502 kcal/mol
 total RMSD          :         0.0183296 a0        0.0097 Å
 total power (kW/mol):        -0.0525152 (step)  -56.1649 (real)
------------------------------------------------------------------------

 ANCopt (total)                0 d,  0 h,  0 min,  0.004 sec
 optimizer setup                ...        0 min,  0.000 sec (  2.186%)
 model hessian                  ...        0 min,  0.000 sec (  1.786%)
 ANC generation                 ...        0 min,  0.000 sec (  1.201%)
 coordinate transformation      ...        0 min,  0.000 sec (  0.458%)
 single point calculation       ...        0 min,  0.003 sec ( 83.097%)
 optimization log               ...        0 min,  0.000 sec (  2.497%)
 hessian update                 ...        0 min,  0.000 sec (  0.407%)
 rational function              ...        0 min,  0.000 sec (  3.984%)

================
 final structure:
================
$coord
    0.00000000028259    0.00000000000000   -0.71664286043882      o
    1.45696827338939    0.00000000000000    0.35832143011125      h
   -1.45696827367198    0.00000000000000    0.35832143032756      h
$periodic 0
$end
 
 Bond Distances (Angstroems)
 ---------------------------
O1-H2=0.9581         O1-H3=0.9581         H2-O1=0.9581         H3-O1=0.9581         
 O  H  Rav=0.9581 sigma=0.0000  Rmin=0.9581  Rmax=0.9581     2
 
 selected bond angles (degree)
 --------------------
H3-O1-H2=107.16                
 
 selected dihedral angles (degree)
 ---------------------------------

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

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                   8          :
          :  # atomic orbitals                   8          :
          :  # shells                            6          :
          :  # electrons                         8          :
          :  # halogen bonds                     0          :
          :  max. iterations                   250          :
          :  Hamiltonian                  GFN1-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          0.2000000E-04 e    :
          :  Broyden damping             0.4000000          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -5.8064794 -0.580648E+01  0.768E-10    9.35       0.0  T
   2     -5.8064794  0.000000E+00  0.481E-10    9.35  100000.0  T
   3     -5.8064794  0.177636E-14  0.506E-11    9.35  100000.0  T

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

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.7579999             -20.6262
         2        2.0000           -0.6125144             -16.6674
         3        2.0000           -0.5461214             -14.8607
         4        2.0000           -0.4999588             -13.6046 (HOMO)
         5                         -0.1564369              -4.2569 (LUMO)
         6                         -0.0498953              -1.3577
         7                          0.3487161               9.4890
         8                          0.4556318              12.3984
      -------------------------------------------------------------
                  HL-Gap            0.3435219 Eh            9.3477 eV
             Fermi-level           -0.3281979 Eh           -8.9307 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.001 sec
 SCC setup                      ...        0 min,  0.000 sec (  9.514%)
 Dispersion                     ...        0 min,  0.000 sec (  2.024%)
 classical contributions        ...        0 min,  0.000 sec (  0.850%)
 integral evaluation            ...        0 min,  0.000 sec ( 29.879%)
 iterations                     ...        0 min,  0.000 sec ( 15.263%)
 molecular gradient             ...        0 min,  0.000 sec ( 34.130%)
 printout                       ...        0 min,  0.000 sec (  6.599%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -5.768774915433 Eh    ::
         :: gradient norm              0.000059485035 Eh/a0 ::
         :: HOMO-LUMO gap              9.347706304979 eV    ::
         ::.................................................::
         :: SCC energy                -5.806479403086 Eh    ::
         :: -> electrostatic           0.050066137413 Eh    ::
         :: repulsion energy           0.037842057464 Eh    ::
         :: dispersion energy         -0.000137569811 Eh    ::
         :: halogen bond corr.         0.000000000000 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           -0.7579999             -20.6262
         2        2.0000           -0.6125144             -16.6674
         3        2.0000           -0.5461214             -14.8607
         4        2.0000           -0.4999588             -13.6046 (HOMO)
         5                         -0.1564369              -4.2569 (LUMO)
         6                         -0.0498953              -1.3577
         7                          0.3487161               9.4890
         8                          0.4556318              12.3984
      -------------------------------------------------------------
                  HL-Gap            0.3435219 Eh            9.3477 eV
             Fermi-level           -0.3281979 Eh           -8.9307 eV

  Mulliken/CM5 charges         n(s)   n(p)   n(d)
     1o    -0.67119 -1.00693   1.689  4.982  0.000
     2h     0.33559  0.50347   0.664  0.000  0.000
     3h     0.33559  0.50347   0.664  0.000  0.000

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    1.786 --     3 h    0.893     2 h    0.893
     2   1 h    0.894 --     1 o    0.893
     3   1 h    0.894 --     1 o    0.893
 ---------------------------------------------------------------------------

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

 dipole moment from electron density (au)
     X       Y       Z   
  -0.0000  -0.0000   1.0896  total (Debye):    2.769

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

      molecular mass/u    :       18.0152864
   center of mass at/Å    :        0.0000000       0.0000000      -0.3155781
  moments of inertia/u·Å² :        0.5793194E+00   0.1198305E+01   0.1777625E+01
rotational constants/cm⁻¹ :        0.2909903E+02   0.1406789E+02   0.9483234E+01

 * 2 selected distances

     #   Z          #   Z                                           value/Å
     1   8 o        2   1 h                                       0.9581331 (min)
     1   8 o        3   1 h                                       0.9581331 (max)

 * 1 distinct bonds (by element types)

   Z      Z             #   av. dist./Å        max./Å        min./Å
   1 H    8 O           2     0.9581331     0.9581331     0.9581331


optimized geometry written to: xtbopt.coord


           -------------------------------------------------
          | TOTAL ENERGY               -5.768774915433 Eh   |
          | GRADIENT NORM               0.000059485035 Eh/α |
          | HOMO-LUMO GAP               9.347706304979 eV   |
           -------------------------------------------------
########################################################################
[WARNING] Runtime exception occurred
-2- restart_readRestart: Dimension missmatch in restart file.
-1- restart_readRestart: Version number missmatch in restart file.
########################################################################

------------------------------------------------------------------------
 * finished run on 2022/04/26 at 11:59:55.255     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.040 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.254 sec
 * ratio c/w:     6.420 speedup
 SCF:
 * wall-time:     0 d,  0 h,  0 min,  0.002 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.014 sec
 * ratio c/w:     7.750 speedup
 ANC optimizer:
 * wall-time:     0 d,  0 h,  0 min,  0.005 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.037 sec
 * ratio c/w:     7.832 speedup

