      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           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 2022/04/27 at 09:21:07.332     

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

          program call               : ../bin/xtb coord --input md.inp --md
          coordinate file            : coord
          omp threads                :                     8
          number of atoms            :                     8
          number of electrons        :                    14
          charge                     :                     0
          spin                       :                   0.0
          first test random number   :      0.86043407588121

   ID    Z sym.   atoms
    1    6 c      1, 2
    2    1 h      3-8

           -------------------------------------------------
          |                 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                  14          :
          :  # atomic orbitals                  14          :
          :  # shells                           10          :
          :  # electrons                        14          :
          :  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     -7.4243129 -0.742431E+01  0.273E+00   16.18       0.0  T
   2     -7.4494015 -0.250886E-01  0.138E+00   15.76       1.0  T
   3     -7.4496103 -0.208839E-03  0.737E-01   15.73       1.0  T
   4     -7.4496799 -0.695393E-04  0.898E-02   15.72       1.0  T
   5     -7.4496799 -0.201899E-07  0.300E-03   15.72      11.8  T
   6     -7.4496799 -0.412496E-07  0.109E-03   15.72      32.4  T
   7     -7.4496799 -0.528058E-10  0.120E-04   15.72     293.9  T
   8     -7.4496799 -0.682965E-10  0.373E-06   15.72    9487.0  T

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

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.6051169             -16.4661
         2        2.0000           -0.5622175             -15.2987
         3        2.0000           -0.4957988             -13.4914
         4        2.0000           -0.4957988             -13.4914
         5        2.0000           -0.4613981             -12.5553
         6        2.0000           -0.4345914             -11.8258
         7        2.0000           -0.4345914             -11.8258 (HOMO)
         8                          0.1430568               3.8928 (LUMO)
         9                          0.1570977               4.2748
        10                          0.1570978               4.2748
        11                          0.1638934               4.4598
        12                          0.1944875               5.2923
       ...                                ...                  ...
        14                          0.2730879               7.4311
      -------------------------------------------------------------
                  HL-Gap            0.5776482 Eh           15.7186 eV
             Fermi-level           -0.1457673 Eh           -3.9665 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.015 sec
 SCC setup                      ...        0 min,  0.002 sec ( 10.647%)
 Dispersion                     ...        0 min,  0.000 sec (  1.362%)
 classical contributions        ...        0 min,  0.000 sec (  0.397%)
 integral evaluation            ...        0 min,  0.002 sec ( 11.599%)
 iterations                     ...        0 min,  0.009 sec ( 58.107%)
 molecular gradient             ...        0 min,  0.002 sec ( 11.096%)
 printout                       ...        0 min,  0.001 sec (  6.447%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -7.336177299193 Eh    ::
         :: gradient norm              0.014607830037 Eh/a0 ::
         :: HOMO-LUMO gap             15.718608187499 eV    ::
         ::.................................................::
         :: SCC energy                -7.449679939037 Eh    ::
         :: -> isotropic ES            0.001951605315 Eh    ::
         :: -> anisotropic ES          0.003194576023 Eh    ::
         :: -> anisotropic XC          0.005552020555 Eh    ::
         :: -> dispersion             -0.002037573034 Eh    ::
         :: repulsion energy           0.113502474038 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           -0.6051169             -16.4661
         2        2.0000           -0.5622175             -15.2987
         3        2.0000           -0.4957988             -13.4914
         4        2.0000           -0.4957988             -13.4914
         5        2.0000           -0.4613981             -12.5553
         6        2.0000           -0.4345914             -11.8258
         7        2.0000           -0.4345914             -11.8258 (HOMO)
         8                          0.1430568               3.8928 (LUMO)
         9                          0.1570977               4.2748
        10                          0.1570978               4.2748
        11                          0.1638934               4.4598
        12                          0.1944875               5.2923
        13                          0.2730878               7.4311
        14                          0.2730879               7.4311
      -------------------------------------------------------------
                  HL-Gap            0.5776482 Eh           15.7186 eV
             Fermi-level           -0.1457673 Eh           -3.9665 eV

     #   Z          covCN         q      C6AA      α(0)
     1   6 c        3.748    -0.095    22.373     6.746
     2   6 c        3.748    -0.095    22.373     6.746
     3   1 h        0.924     0.032     2.565     2.504
     4   1 h        0.924     0.032     2.565     2.504
     5   1 h        0.924     0.032     2.565     2.504
     6   1 h        0.924     0.032     2.565     2.504
     7   1 h        0.924     0.032     2.565     2.504
     8   1 h        0.924     0.032     2.565     2.504

 Mol. C6AA /au·bohr⁶  :        362.490318
 Mol. C8AA /au·bohr⁸  :       7082.481552
 Mol. α(0) /au        :         28.519508


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

 ---------------------------------------------------------------------------
     #   Z sym  total        # sym  WBO       # sym  WBO       # sym  WBO
 ---------------------------------------------------------------------------
     1   6 c    3.998 --     2 c    1.033     3 h    0.989     5 h    0.989
                             4 h    0.989
     2   6 c    3.998 --     1 c    1.033     8 h    0.989     7 h    0.989
                             6 h    0.989
     3   1 h    0.999 --     1 c    0.989
     4   1 h    0.999 --     1 c    0.989
     5   1 h    0.999 --     1 c    0.989
     6   1 h    0.999 --     2 c    0.989
     7   1 h    0.999 --     2 c    0.989
     8   1 h    0.999 --     2 c    0.989
 ---------------------------------------------------------------------------

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       0.000
   full:       -0.000       0.000       0.000       0.000
molecular quadrupole (traceless):
                xx          xy          yy          xz          yz          zz
 q only:        0.138      -0.000      -0.069       0.000      -0.000      -0.069
  q+dip:       -0.703      -0.000       0.351      -0.000      -0.000       0.351
   full:       -0.319      -0.000       0.159      -0.000      -0.000       0.159


           -------------------------------------------------
          | TOTAL ENERGY               -7.336177299193 Eh   |
          | GRADIENT NORM               0.014607830037 Eh/α |
          | HOMO-LUMO GAP              15.718608187499 eV   |
           -------------------------------------------------
           ------------------------------------------------- 
          |               Molecular Dynamics                |
           ------------------------------------------------- 
 trajectories on xtb.trj or xtb.trj.<n>
 
 MD time /ps        :   10.00
 dt /fs             :    1.00
 SCC accuracy       :    2.00
 temperature /K     :  500.00
 max steps          : 10000
 block length (av.) :  5000
 dumpstep(trj) /fs  :   50.00    50
 dumpstep(coords)/fs: 1000.00  1000
 H atoms mass (amu) :     4
 # deg. of freedom  :    18
 SHAKE on. # bonds  :           6  all: F
 Berendsen THERMOSTAT on
         time (ps)    <Epot>      Ekin   <T>   T     Etot
      0    0.00      0.00000   0.0463    0.    0.    -7.28986
est. speed in wall clock h for 100 ps :  0.02
    200    0.20     -7.28431   0.0180  527.  632.    -7.30842
    400    0.40     -7.30273   0.0154  530.  542.    -7.30680
    600    0.60     -7.30886   0.0126  527.  443.    -7.30782
    800    0.80     -7.31199   0.0082  525.  289.    -7.30879
   1000    1.00     -7.31391   0.0052  524.  184.    -7.30596
   1200    1.20     -7.31521   0.0112  523.  392.    -7.30465
   1400    1.40     -7.31611   0.0154  521.  541.    -7.30539
   1600    1.60     -7.31680   0.0112  519.  394.    -7.30709
   1800    1.80     -7.31735   0.0212  518.  744.    -7.30584
   2000    2.00     -7.31776   0.0246  516.  865.    -7.30952
   2200    2.20     -7.31812   0.0204  515.  714.    -7.30826
   2400    2.40     -7.31843   0.0133  514.  466.    -7.30735
   2600    2.60     -7.31869   0.0122  513.  427.    -7.30659
   2800    2.80     -7.31891   0.0048  512.  167.    -7.30784
   3000    3.00     -7.31911   0.0029  512.  103.    -7.30737
   3200    3.20     -7.31929   0.0159  511.  556.    -7.30569
   3400    3.40     -7.31943   0.0201  511.  706.    -7.30837
   3600    3.60     -7.31957   0.0191  510.  671.    -7.30678
   3800    3.80     -7.31968   0.0189  509.  664.    -7.30734
   4000    4.00     -7.31978   0.0188  509.  660.    -7.30811
   4200    4.20     -7.31988   0.0091  508.  319.    -7.31018
   4400    4.40     -7.31997   0.0076  508.  268.    -7.30741
   4600    4.60     -7.32006   0.0133  508.  466.    -7.30738
   4800    4.80     -7.32013   0.0098  508.  346.    -7.30783
block <Epot> / <T> :      -7.32167  508.     drift:  0.99D+02   Tbath : 500.
   5000    5.00     -7.32021   0.0111  508.  389.    -7.30535
   5200    5.20     -7.32027   0.0217  507.  763.    -7.30672
   5400    5.40     -7.32032   0.0187  507.  657.    -7.30802
   5600    5.60     -7.32037   0.0164  506.  575.    -7.30834
   5800    5.80     -7.32043   0.0159  506.  560.    -7.30696
   6000    6.00     -7.32047   0.0129  506.  452.    -7.31010
   6200    6.20     -7.32052   0.0034  506.  119.    -7.30855
   6400    6.40     -7.32056   0.0087  506.  307.    -7.30714
   6600    6.60     -7.32060   0.0189  505.  663.    -7.30806
   6800    6.80     -7.32064   0.0167  505.  585.    -7.30729
   7000    7.00     -7.32067   0.0211  505.  740.    -7.30576
   7200    7.20     -7.32070   0.0198  505.  696.    -7.30613
   7400    7.40     -7.32073   0.0138  505.  483.    -7.30954
   7600    7.60     -7.32076   0.0051  505.  180.    -7.30875
   7800    7.80     -7.32079   0.0129  505.  453.    -7.30869
   8000    8.00     -7.32081   0.0128  504.  450.    -7.30913
   8200    8.20     -7.32084   0.0103  504.  360.    -7.30652
   8400    8.40     -7.32087   0.0197  504.  693.    -7.30411
   8600    8.60     -7.32089   0.0159  504.  559.    -7.30720
   8800    8.80     -7.32091   0.0131  504.  459.    -7.30782
   9000    9.00     -7.32093   0.0145  504.  508.    -7.30830
   9200    9.20     -7.32095   0.0219  504.  767.    -7.30927
   9400    9.40     -7.32096   0.0130  504.  457.    -7.30964
   9600    9.60     -7.32098   0.0132  504.  463.    -7.30610
   9800    9.80     -7.32100   0.0151  504.  528.    -7.30517
 average properties 
 Epot               :  -7.32101888293652     
 Epot (accurate SCC):  -7.32173888538234     
 Ekin               :  1.435298985599365E-002
 Etot               :  -7.30666589308053     
 T                  :   503.591111085922     
 normal exit of md()

------------------------------------------------------------------------
 * finished run on 2022/04/27 at 09:21:14.643     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  7.310 sec
 *  cpu-time:     0 d,  0 h,  0 min, 58.249 sec
 * ratio c/w:     7.968 speedup
 SCF:
 * wall-time:     0 d,  0 h,  0 min,  0.016 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.115 sec
 * ratio c/w:     7.345 speedup
 MD:
 * wall-time:     0 d,  0 h,  0 min,  7.194 sec
 *  cpu-time:     0 d,  0 h,  0 min, 57.478 sec
 * ratio c/w:     7.990 speedup

