  MPI-parallelism will be employed.
------------------------------------------------------------
          Invoking FHI-aims ...
          Version 190618
          Compiled on 2019/11/15 at 20:20:34 on host ln3.

          When using FHI-aims, please cite the following reference:

          Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu,
          Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler,
          'Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals',
          Computer Physics Communications 180, 2175-2196 (2009)

          For any questions about FHI-aims, please visit the aimsclub website
          with its forums and wiki. Contributions to both the forums and the
          wiki are warmly encouraged - they are for you, and everyone is welcome there.

------------------------------------------------------------



  Date     :  20191115, Time     :  202945.113
  Time zero on CPU 1             :   0.227965000000000E+00  s.
  Internal wall clock time zero  :           343081785.113  s.

  FHI-aims created a unique identifier for this run for later identification
  aims_uuid : 65991342-C4DB-49DC-A9DC-54605C899E20

  Using      480 parallel tasks.
  Task        0 on host cn9956 reporting.
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  Performing system and environment tests:
  *** Environment variable OMP_NUM_THREADS is not set
  *** For performance reasons you might want to set it to 1
  | Maximum stacksize for task 0: unlimited
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  | Checking for scalapack...
  | Testing pdtran()...
  | All pdtran() tests passed.

  Obtaining array dimensions for all initial allocations:
  
  -----------------------------------------------------------------------
  Parsing control.in (first pass over file, find array dimensions only).
  The contents of control.in will be repeated verbatim below
  unless switched off by setting 'verbatim_writeout .false.' .
  in the first line of control.in .
  -----------------------------------------------------------------------
  
  #########################################################################################
  #
  #  Aspirin form I
  #
  #########################################################################################
  #
  #  Physical model
  #
    xc                 pbe
    spin               none
    relativistic       none
  #  mbd_dev mbd@rsscs  mbd@rsscs_forces k_grid=4:4:4
  #  many_body_dispersion_dev mbd@rsscs  mbd@rsscs_forces k_grid=4:4:4
  #  many_body_dispersion k_grid=4:4:4
    many_body_dispersion
  #  mbd_supercell_cutoff 5.0
  #  mbd_eigensolver elpa
  #  check_cpu_consistency
  #
  #  SCF convergence
  #
    occupation_type    gaussian 0.001
    mixer              pulay
      n_max_pulay        10
      charge_mix_param   0.2
    sc_accuracy_rho    1E-4
    sc_accuracy_eev    1E-3
    sc_accuracy_etot   1E-5
    sc_accuracy_forces 5E-3
    sc_iter_limit      100
  #
  #  Eigenvalue solution
  #
  #  KS_method          lapack
      empty_states       5
  #    basis_threshold    1.e-5
  #
  #  Relaxation
  #
    k_grid 2 2 2
  
    MD_run 2.0 NVE
    MD_time_step  0.0005
    MD_MB_init    300
    MD_restart    .true.
  #  MD_clean_rotations .true. #does not work with periodic systems
    output_level MD_light
    wf_extrapolation polynomial 3 2
  
  
  ################################################################################
  #
  #  FHI-aims code project
  #  VB, Fritz-Haber Institut, 2009
  #
  #  Suggested "light" defaults for H atom (to be pasted into control.in file)
  #  Be sure to double-check any results obtained with these settings for post-processing,
  #  e.g., with the "tight" defaults and larger basis sets.
  #
  ################################################################################
    species        H
  #     global species definitions
      nucleus             1
      mass                1.00794
  #
      l_hartree           4
  #
      cut_pot             3.5  1.5  1.0
      basis_dep_cutoff    1e-4
  #
      radial_base         24 5.0
      radial_multiplier   1
      angular_grids       specified
        division   0.2421   50
        division   0.3822  110
        division   0.4799  194
        division   0.5341  302
  #      division   0.5626  434
  #      division   0.5922  590
  #      division   0.6542  770
  #      division   0.6868 1202
  #      outer_grid  770
        outer_grid  302
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      1  s   1.
  #     ion occupancy
      ion_occ      1  s   0.5
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
  #
  ################################################################################
  #  "First tier" - improvements: -1014.90 meV to -62.69 meV
       hydro 2 s 2.1
       hydro 2 p 3.5
  #  "Second tier" - improvements: -12.89 meV to -1.83 meV
  #     hydro 1 s 0.85
  #     hydro 2 p 3.7
  #     hydro 2 s 1.2
  #     hydro 3 d 7
  #  "Third tier" - improvements: -0.25 meV to -0.12 meV
  #     hydro 4 f 11.2
  #     hydro 3 p 4.8
  #     hydro 4 d 9
  #     hydro 3 s 3.2
  ################################################################################
  #
  #  FHI-aims code project
  #  VB, Fritz-Haber Institut, 2009
  #
  #  Suggested "light" defaults for C atom (to be pasted into control.in file)
  #  Be sure to double-check any results obtained with these settings for post-processing,
  #  e.g., with the "tight" defaults and larger basis sets.
  #
  ################################################################################
    species        C
  #     global species definitions
      nucleus             6
      mass                12.0107
  #
      l_hartree           4
  #
      cut_pot             3.5  1.5  1.0
      basis_dep_cutoff    1e-4
  #
      radial_base         34 5.0
      radial_multiplier   1
      angular_grids specified
        division   0.3326   50
        division   0.5710  110
        division   0.7727  194
        division   0.8772  302
  #      division   0.9334  434
  #      division   0.9625  590
  #      division   0.9924  770
  #      division   1.0230  974
  #      division   1.4589 1202
  #     outer_grid  974
       outer_grid 302
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      2  s   2.
      valence      2  p   2.
  #     ion occupancy
      ion_occ      2  s   1.
      ion_occ      2  p   1.
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Constructed for dimers: 1.0 A, 1.25 A, 1.5 A, 2.0 A, 3.0 A
  #
  ################################################################################
  #  "First tier" - improvements: -1214.57 meV to -155.61 meV
       hydro 2 p 1.7
       hydro 3 d 6
       hydro 2 s 4.9
  #  "Second tier" - improvements: -67.75 meV to -5.23 meV
  #     hydro 4 f 9.8
  #     hydro 3 p 5.2
  #     hydro 3 s 4.3
  #     hydro 5 g 14.4
  #     hydro 3 d 6.2
  #  "Third tier" - improvements: -2.43 meV to -0.60 meV
  #     hydro 2 p 5.6
  #     hydro 2 s 1.4
  #     hydro 3 d 4.9
  #     hydro 4 f 11.2
  #  "Fourth tier" - improvements: -0.39 meV to -0.18 meV
  #     hydro 2 p 2.1
  #     hydro 5 g 16.4
  #     hydro 4 d 13.2
  #     hydro 3 s 13.6
  #     hydro 4 f 17.6
  #  Further basis functions - improvements: -0.08 meV and below
  #     hydro 3 s 2
  #     hydro 3 p 6
  #     hydro 4 d 20
  
  ################################################################################
  #
  #  FHI-aims code project
  #  VB, Fritz-Haber Institut, 2009
  #
  #  Suggested "light" defaults for O atom (to be pasted into control.in file)
  #  Be sure to double-check any results obtained with these settings for post-processing,
  #  e.g., with the "tight" defaults and larger basis sets.
  #
  ################################################################################
    species        O
  #     global species definitions
      nucleus             8
      mass                15.9994
  #
      l_hartree           4
  #
      cut_pot             3.5  1.5  1.0
      basis_dep_cutoff    1e-4
  #
      radial_base         36 5.0
      radial_multiplier   1
       angular_grids specified
        division   0.2659   50
        division   0.4451  110
        division   0.6052  194
        division   0.7543  302
  #      division   0.8014  434
  #      division   0.8507  590
  #      division   0.8762  770
  #      division   0.9023  974
  #      division   1.2339 1202
  #      outer_grid 974
        outer_grid 302
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      2  s   2.
      valence      2  p   4.
  #     ion occupancy
      ion_occ      2  s   1.
      ion_occ      2  p   3.
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A
  #
  ################################################################################
  #  "First tier" - improvements: -699.05 meV to -159.38 meV
       hydro 2 p 1.8
       hydro 3 d 7.6
       hydro 3 s 6.4
  #  "Second tier" - improvements: -49.91 meV to -5.39 meV
  #     hydro 4 f 11.6
  #     hydro 3 p 6.2
  #     hydro 3 d 5.6
  #     hydro 5 g 17.6
  #     hydro 1 s 0.75
  #  "Third tier" - improvements: -2.83 meV to -0.50 meV
  #     ionic 2 p auto
  #     hydro 4 f 10.8
  #     hydro 4 d 4.7
  #     hydro 2 s 6.8
  #  "Fourth tier" - improvements: -0.40 meV to -0.12 meV
  #     hydro 3 p 5
  #     hydro 3 s 3.3
  #     hydro 5 g 15.6
  #     hydro 4 f 17.6
  #     hydro 4 d 14
  # Further basis functions - -0.08 meV and below
  #     hydro 3 s 2.1
  #     hydro 4 d 11.6
  #     hydro 3 p 16
  #     hydro 2 s 17.2
  ################################################################################
  #
  #  FHI-aims code project
  #  VB, Fritz-Haber Institut, 2009
  #
  #  Suggested "light" defaults for N atom (to be pasted into control.in file)
  #  Be sure to double-check any results obtained with these settings for post-processing,
  #  e.g., with the "tight" defaults and larger basis sets.
  #
  ################################################################################
    species        N
  #     global species definitions
      nucleus             7
      mass                14.0067
  #
      l_hartree           4
  #
      cut_pot             3.5  1.5  1.0
      basis_dep_cutoff    1e-4
  #
      radial_base         35 5.0
      radial_multiplier   1
      angular_grids       specified
        division   0.2599   50
        division   0.4601  110
        division   0.5885  194
        division   0.6503  302
  #      division   0.6939  434
  #      division   0.7396  590
  #      division   0.7632  770
  #      division   0.8122  974
  #      division   1.1604 1202
  #      outer_grid  974
        outer_grid  302
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      2  s   2.
      valence      2  p   3.
  #     ion occupancy
      ion_occ      2  s   1.
      ion_occ      2  p   2.
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Constructed for dimers: 1.0 A, 1.1 A, 1.5 A, 2.0 A, 3.0 A
  #
  ################################################################################
  #  "First tier" - improvements: -1193.42 meV to -220.60 meV
       hydro 2 p 1.8
       hydro 3 d 6.8
       hydro 3 s 5.8
  #  "Second tier" - improvements: -80.21 meV to -6.86 meV
  #     hydro 4 f 10.8
  #     hydro 3 p 5.8
  #     hydro 1 s 0.8
  #     hydro 5 g 16
  #     hydro 3 d 4.9
  #  "Third tier" - improvements: -4.29 meV to -0.53 meV
  #     hydro 3 s 16
  #     ionic 2 p auto
  #     hydro 3 d 6.6
  #     hydro 4 f 11.6
  #  "Fourth tier" - improvements: -0.75 meV to -0.25 meV
  #     hydro 2 p 4.5
  #     hydro 2 s 2.4
  #     hydro 5 g 14.4
  #     hydro 4 d 14.4
  #     hydro 4 f 16.8
  # Further basis functions - -0.21 meV and below
  #     hydro 3 p 14.8
  #     hydro 3 s 4.4
  #     hydro 3 d 19.6
  #     hydro 5 g 12.8
  
  -----------------------------------------------------------------------
  Completed first pass over input file control.in .
  -----------------------------------------------------------------------
  
  
  -----------------------------------------------------------------------
  Parsing geometry.in (first pass over file, find array dimensions only).
  The contents of geometry.in will be repeated verbatim below
  unless switched off by setting 'verbatim_writeout .false.' .
  in the first line of geometry.in .
  -----------------------------------------------------------------------
  
  # "Extrapolated" 300K lattice from C.C. Wilson: https://doi.org/10.1524/zkri.2000.215.11.693
  lattice_vector      7.08      0.00000000      0.00000000
  lattice_vector      0.00000000      9.34      0.00000000
  lattice_vector      5.53      0.00000000     11.60
  atom       8.31769816      5.37146668      9.53955176 C
  atom       8.26251905      6.44218749      9.26087365 H
  atom       7.60924643      5.24215539     10.37519619 H
  atom       9.34733721      5.15787210      9.87428539 H
  atom       7.91347164      4.54211642      8.36881799 C
  atom       6.71568530      4.41040088      8.03126270 O
  atom       8.92116787      3.97216370      7.68942718 N
  atom       9.87414117      4.05686385      8.10945594 H
  atom       8.84841476      3.18447626      6.53235653 C
  atom       7.74275977      3.14910690      5.68132283 C
  atom       6.86183139      3.75408063      5.91008159 H
  atom       7.76162365      2.35107158      4.54843740 C
  atom       6.89691023      2.35740485      3.87235591 H
  atom       9.97151733      2.42098809      6.21027762 C
  atom      10.84972237      2.46351668      6.86890558 H
  atom       9.98373876      1.61608751      5.08450713 C
  atom      10.86646421      1.00786371      4.85545446 H
  atom       8.87170708      1.56325778      4.24251244 C
  atom       8.83199158      0.77460331      3.14564406 O
  atom       9.76014126      0.42024901      2.87699974 H
  atom       6.42823999      9.94521700      8.03458209 C
  atom       5.39860019      9.73162332      7.69985022 H
  atom       7.13669026      9.81590389      7.19893668 H
  atom       6.48342103     11.01593805      8.31325888 H
  atom       6.83246731      9.11586738      9.20531603 C
  atom       8.03025381      8.98415251      9.54287095 O
  atom       5.82477158      8.54591434      9.88470734 N
  atom       4.87179806      8.63061430      9.46467902 H
  atom       5.89752540      7.75822698     11.04177798 C
  atom       4.77442285      6.99473915     11.36385779 C
  atom       3.89621728      7.03726800     10.70523056 H
  atom       4.76220204      6.18983862     12.48962832 C
  atom       3.87947646      5.58161528     12.71868171 H
  atom       7.00318104      7.72285725     11.89281082 C
  atom       7.88410945      8.32783065     11.66405122 H
  atom       6.98431780      6.92482195     13.02569628 C
  atom       7.84903177      6.93115501     13.70177709 H
  atom       5.87423435      6.13700852     13.33162215 C
  atom       5.91395040      5.34835410     14.42849055 O
  atom       4.98580078      4.99400006     14.69713548 H
  atom       3.83717681      3.77598332      2.17647325 C
  atom       4.54562849      3.90529468      1.34082878 H
  atom       3.89235599      2.70526252      2.45515132 H
  atom       2.80753773      3.98957786      1.84173967 H
  atom       4.24140334      4.60533358      3.34720702 C
  atom       5.43918968      4.73704912      3.68476230 O
  atom       3.23370711      5.17528630      4.02659785 N
  atom       2.28073381      5.09058615      3.60656909 H
  atom       3.30646024      5.96297373      5.18366851 C
  atom       2.18335766      6.72646190      5.50574742 C
  atom       1.30515262      6.68393330      4.84711947 H
  atom       2.17113624      7.53136248      6.63151791 C
  atom       1.28841079      8.13958627      6.86057058 H
  atom       4.41211523      5.99834309      6.03470220 C
  atom       5.29304362      5.39336938      5.80594342 H
  atom       4.39325135      6.79637842      7.16758762 C
  atom       5.25796478      6.79004516      7.84366910 H
  atom       3.28316793      7.58419222      7.47351259 C
  atom       3.32288343      8.37284669      8.57038096 O
  atom       2.39473376      8.72720100      8.83902527 H
  atom       5.72663504     -0.79776701      3.68144290 C
  atom       5.01818481     -0.66845384      4.51708834 H
  atom       6.75627486     -0.58417336      4.01617472 H
  atom       5.67145393     -1.86848805      3.40276613 H
  atom       5.32240771      0.03158262      2.51070896 C
  atom       4.12462120      0.16329749      2.17315405 O
  atom       6.33010344      0.60153565      1.83131764 N
  atom       7.28307696      0.51683569      2.25134595 H
  atom       6.25734960      1.38922301      0.67424699 C
  atom       7.38045216      2.15271083      0.35216716 C
  atom       8.25865774      2.11018197      1.01079439 H
  atom       7.39267296      2.95761136     -0.77360336 C
  atom       8.27539855      3.56583470     -1.00265676 H
  atom       5.15169395      1.42459275     -0.17678583 C
  atom       4.27076555      0.81961935      0.05197377 H
  atom       5.17055719      2.22262805     -1.30967130 C
  atom       4.30584321      2.21629501     -1.98575210 H
  atom       6.28064064      3.01044147     -1.61559718 C
  atom       6.24092458      3.79909591     -2.71246556 O
  atom       7.16907420      4.15344995     -2.98111050 H
  
  -----------------------------------------------------------------------
  Completed first pass over input file geometry.in .
  -----------------------------------------------------------------------
  

  Basic array size parameters:
  | Number of species                 :        4
  | Number of atoms                   :       80
  | Number of lattice vectors         :        3
  | Max. basis fn. angular momentum   :        2
  | Max. atomic/ionic basis occupied n:        2
  | Max. number of basis fn. types    :        2
  | Max. radial fns per species/type  :        3
  | Max. logarithmic grid size        :     1301
  | Max. radial integration grid size :       36
  | Max. angular integration grid size:      302
  | Max. angular grid division number :        8
  | Radial grid for Hartree potential :     1301
  | Number of spin channels           :        1

------------------------------------------------------------
          Reading file control.in.
------------------------------------------------------------
  XC: Using PBE gradient-corrected functionals.
  Spin treatment: No spin polarisation.
  Non-relativistic treatment of kinetic energy.
  Using the default MBD implementation with analytical forces
  Occupation type: Gaussian broadening, width =   0.100000E-02 eV.
  Using pulay charge density mixing.
  Pulay mixing - number of memorized iterations:   10
  Charge density mixing - mixing parameter:     0.2000
  Convergence accuracy of self-consistent charge density:  0.1000E-03
  Convergence accuracy of sum of eigenvalues:  0.1000E-02
  Convergence accuracy of total energy:  0.1000E-04
  Convergence accuracy of forces:  0.5000E-02
  Maximum number of s.-c. iterations  :   100
  Number of empty states per atom:        5
  Found k-point grid:         2         2         2
  Running Born-Oppenheimer molecular dynamics in NVE ensemble.
   | simulation time =       2.000000 ps
  Molecular dynamics time step =       0.000500 ps
  Initializing MD run with Maxwell-Boltzmann momentum distribution at T =     300.000000 K
  Continuing molecular dynamics run from previous calculation
  Requested output level: MD_light            
  Added implicit wf_func power     0.0000
  Added implicit wf_func power     1.0000
  Added implicit wf_func power     2.0000
 
  Reading configuration options for species H                   .
  | Found nuclear charge :   1.0000
  | Found atomic mass :    1.00794000000000      amu
  | Found l_max for Hartree potential  :   4
  | Found cutoff potl. onset [A], width [A], scale factor :    3.50000    1.50000    1.00000
  | Threshold for basis-dependent cutoff potential is   0.100000E-03
  | Found data for basic radial integration grid :    24 points, outermost radius =    5.000 A
  | Found multiplier for basic radial grid :   1
  | Found angular grid specification: user-specified.
  | Specified grid contains     5 separate shells.
  | Check grid settings after all constraints further below.
  | Found free-atom valence shell :  1 s   1.000
  | No ionic wave fns used. Skipping ion_occ.
  | Found hydrogenic basis function :  2 s   2.100
  | Found hydrogenic basis function :  2 p   3.500
  Species H                   : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species H : No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  Species H : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
  Using default value basis_acc =  0.1000000E-03.
  Species H                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species H                   : Default cutoff onset for free atom density etc. : 0.35000000E+01 AA.
  Species H                   : Basic radial grid will be enhanced according to radial_multiplier =   1, to contain    24 grid points.
 
  Reading configuration options for species C                   .
  | Found nuclear charge :   6.0000
  | Found atomic mass :    12.0107000000000      amu
  | Found l_max for Hartree potential  :   4
  | Found cutoff potl. onset [A], width [A], scale factor :    3.50000    1.50000    1.00000
  | Threshold for basis-dependent cutoff potential is   0.100000E-03
  | Found data for basic radial integration grid :    34 points, outermost radius =    5.000 A
  | Found multiplier for basic radial grid :   1
  | Found angular grid specification: user-specified.
  | Specified grid contains     5 separate shells.
  | Check grid settings after all constraints further below.
  | Found free-atom valence shell :  2 s   2.000
  | Found free-atom valence shell :  2 p   2.000
  | No ionic wave fns used. Skipping ion_occ.
  | No ionic wave fns used. Skipping ion_occ.
  | Found hydrogenic basis function :  2 p   1.700
  | Found hydrogenic basis function :  3 d   6.000
  | Found hydrogenic basis function :  2 s   4.900
  Species C                   : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species C : No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  Species C : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
  Using default value basis_acc =  0.1000000E-03.
  Species C                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species C                   : Default cutoff onset for free atom density etc. : 0.35000000E+01 AA.
  Species C                   : Basic radial grid will be enhanced according to radial_multiplier =   1, to contain    34 grid points.
 
  Reading configuration options for species O                   .
  | Found nuclear charge :   8.0000
  | Found atomic mass :    15.9994000000000      amu
  | Found l_max for Hartree potential  :   4
  | Found cutoff potl. onset [A], width [A], scale factor :    3.50000    1.50000    1.00000
  | Threshold for basis-dependent cutoff potential is   0.100000E-03
  | Found data for basic radial integration grid :    36 points, outermost radius =    5.000 A
  | Found multiplier for basic radial grid :   1
  | Found angular grid specification: user-specified.
  | Specified grid contains     5 separate shells.
  | Check grid settings after all constraints further below.
  | Found free-atom valence shell :  2 s   2.000
  | Found free-atom valence shell :  2 p   4.000
  | No ionic wave fns used. Skipping ion_occ.
  | No ionic wave fns used. Skipping ion_occ.
  | Found hydrogenic basis function :  2 p   1.800
  | Found hydrogenic basis function :  3 d   7.600
  | Found hydrogenic basis function :  3 s   6.400
  Species O                   : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species O : No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  Species O : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
  Using default value basis_acc =  0.1000000E-03.
  Species O                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species O                   : Default cutoff onset for free atom density etc. : 0.35000000E+01 AA.
  Species O                   : Basic radial grid will be enhanced according to radial_multiplier =   1, to contain    36 grid points.
 
  Reading configuration options for species N                   .
  | Found nuclear charge :   7.0000
  | Found atomic mass :    14.0067000000000      amu
  | Found l_max for Hartree potential  :   4
  | Found cutoff potl. onset [A], width [A], scale factor :    3.50000    1.50000    1.00000
  | Threshold for basis-dependent cutoff potential is   0.100000E-03
  | Found data for basic radial integration grid :    35 points, outermost radius =    5.000 A
  | Found multiplier for basic radial grid :   1
  | Found angular grid specification: user-specified.
  | Specified grid contains     5 separate shells.
  | Check grid settings after all constraints further below.
  | Found free-atom valence shell :  2 s   2.000
  | Found free-atom valence shell :  2 p   3.000
  | No ionic wave fns used. Skipping ion_occ.
  | No ionic wave fns used. Skipping ion_occ.
  | Found hydrogenic basis function :  2 p   1.800
  | Found hydrogenic basis function :  3 d   6.800
  | Found hydrogenic basis function :  3 s   5.800
  Species N                   : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species N : No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  Species N : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
  Using default value basis_acc =  0.1000000E-03.
  Species N                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species N                   : Default cutoff onset for free atom density etc. : 0.35000000E+01 AA.
  Species N                   : Basic radial grid will be enhanced according to radial_multiplier =   1, to contain    35 grid points.
  | MBD: Using the same k-grid sampling as DFT
 
  Finished reading input file 'control.in'. Consistency checks are next.
 
  MPI_IN_PLACE appears to work with this MPI implementation.
  | Keeping use_mpi_in_place .true. (see manual).
  Target number of points in a grid batch is not set. Defaulting to  100
  Method for grid partitioning is not set. Defaulting to parallel hash+maxmin partitioning.
  Batch size limit is not set. Defaulting to    200
  By default, will store active basis functions for each batch.
  If in need of memory, prune_basis_once .false. can be used to disable this option.
  communication_type for Hartree potential was not specified.
  Defaulting to calc_hartree .
  Pulay mixer: Number of initial linear mixing iterations not set.
  Defaulting to    0 iterations.
  Work space size for distributed Hartree potential not set.
  Defaulting to   0.200000E+03 MB.
  Algorithm-dependent basis array size parameters:
  | n_max_pulay                         :       10
  Presetting      1001 iterations before the initial mixing cycle
  is restarted anyway using the sc_init_iter criterion / keyword.
  Presetting a factor      1.000 between actual scf density residual
  and density convergence criterion sc_accuracy_rho below which sc_init_iter
  takes no effect.
  Geometry relaxation not requested: no relaxation will be performed.
  Handling of forces: Unphysical translation and rotation will be removed from forces.
  No accuracy limit for integral partition fn. given. Defaulting to  0.1000E-14.
  No threshold value for u(r) in integrations given. Defaulting to  0.1000E-05.
  No accuracy for occupation numbers given. Defaulting to  0.1000E-12.
  No threshold value for occupation numbers given. Defaulting to  0.0000E+00.
  No accuracy for fermi level given. Defaulting to  0.1000E-19.
  Maximum # of iterations to find E_F not set. Defaulting to  200.
  Preferred method for the eigenvalue solver ('KS_method') not specified in 'control.in'.
  Calling BLACS routine to test compilation state
  Since ScaLAPACK support is enabled, defaulting to ELPA (via ELSI).
  Will not use alltoall communication since running on < 1024 CPUs.
  Threshold for basis singularities not set.
  Default threshold for basis singularities:  0.1000E-04
  partition_type (choice of integration weights) for integrals was not specified.
  | Using a version of the partition function of Stratmann and coworkers ('stratmann_sparse').
  | At each grid point, the set of atoms used to build the partition table is smoothly restricted to
  | only those atoms whose free-atom density would be non-zero at that grid point.
  Partitioning for Hartree potential was not defined. Using partition_type for integrals.
  | Adjusted default value of keyword multip_moments_threshold to:       0.10000000E-11
  | This value may affect high angular momentum components of the Hartree potential in periodic systems.
  Angular momentum expansion for Kerker preconditioner not set explicitly.
  | Using default value of   0
  No explicit requirement for turning off preconditioner.
  | By default, it will be turned off when the charge convergence reaches
  | sc_accuracy_rho  =   0.100000E-03
  | sc_accuracy_eev  =   0.100000E-02
  | sc_accuracy_etot =   0.100000E-04
  No special mixing parameter while Kerker preconditioner is on.
  Using default: charge_mix_param =     0.2000.
  No q(lm)/r^(l+1) cutoff set for long-range Hartree potential.
  | Using default value of  0.100000E-09 .
  | Verify using the multipole_threshold keyword.
  Defaulting to new monopole extrapolation.
  Density update method: automatic selection selected.
  Using density matrix based charge density update.
  Using density matrix based charge density update.
  Using packed matrix style: index .
  Defaulting to use time-reversal symmetry for k-point grid.
------------------------------------------------------------


------------------------------------------------------------
          Reading geometry description geometry.in.
------------------------------------------------------------
  Input structure read successfully.
  The structure contains       80 atoms,  and a total of        320.000 electrons.

  Input geometry read from MD restart information.
  Structure-dependent array size parameters: 
  | Maximum number of distinct radial functions  :       21
  | Maximum number of basis functions            :      796
  | Number of Kohn-Sham states (occupied + empty):      360
------------------------------------------------------------
  Attempting to restart MD using MD restart file: aims_MD_restart.dat
  Successfully read all MD restart data from file aims_MD_restart.dat
  Input geometry:
  | Unit cell: 
  |         7.080000         0.000000         0.000000
  |         0.000000         9.340000         0.000000
  |         5.530000         0.000000        11.600000
  | Atomic structure: 
  |       Atom                x [A]            y [A]            z [A]
  |    1: Species C         -4.317062        -4.068091        -1.970626
  |    2: Species H          1.800695        -3.801898        -1.402333
  |    3: Species H         -3.643721        -4.560880        -1.255159
  |    4: Species H         -3.800885        -3.214419        -2.368424
  |    5: Species C         -4.559793         4.372434        -3.182884
  |    6: Species O          1.367593         4.097880        -3.599571
  |    7: Species N         -3.470390         3.816749        -3.814974
  |    8: Species H         -2.553981         3.923269        -3.406301
  |    9: Species C         -3.525087         2.934531        -4.907174
  |   10: Species C         -4.673634         2.878533        -5.737977
  |   11: Species H         -5.516162         3.450236        -5.431137
  |   12: Species C          0.845108         2.148672         4.688119
  |   13: Species H         -0.093501         2.074616         4.186391
  |   14: Species C         -2.393157         2.265618        -5.337470
  |   15: Species H         -1.437162         2.301986        -4.838842
  |   16: Species C          3.119698         1.462358         5.155229
  |   17: Species H          3.986436         0.890890         4.907271
  |   18: Species C          1.988924         1.420112         4.281145
  |   19: Species O          1.934017         0.503867         3.261336
  |   20: Species H          2.786223         0.028904         3.027180
  |   21: Species C          0.760842         0.324935        -4.129343
  |   22: Species H          0.766189        -0.541377        -4.788824
  |   23: Species H         -5.731438         1.086829        -4.695123
  |   24: Species H         -0.322581         0.624103        -4.021933
  |   25: Species C          1.349044        -0.021761        -2.739193
  |   26: Species O         -4.516050         0.024258        -2.360871
  |   27: Species N          0.340397        -0.440549        -1.893325
  |   28: Species H         -0.580633        -0.408158        -2.341517
  |   29: Species C          0.290804        -1.296268        -0.763508
  |   30: Species C         -0.852461        -2.081072        -0.493960
  |   31: Species H         -1.785436        -1.937924        -1.023188
  |   32: Species C         -0.802005        -2.978480         0.574015
  |   33: Species H         -1.619305        -3.631625         0.786343
  |   34: Species C          1.463171        -1.528394         0.011692
  |   35: Species H          2.367891        -0.964905        -0.162887
  |   36: Species C          1.528510        -2.424313         1.057649
  |   37: Species H          2.373596        -2.505060         1.678119
  |   38: Species C          0.358305        -3.205479         1.264472
  |   39: Species O          0.489693        -4.153178         2.218435
  |   40: Species H         -0.398573        -4.340000         2.542955
  |   41: Species C          3.807734         3.828610         2.220321
  |   42: Species H         -2.688426         4.104435         1.323635
  |   43: Species H          4.220907         2.816009         2.517295
  |   44: Species H          2.763721         3.706376         2.016831
  |   45: Species C          4.085452        -4.556777         3.350560
  |   46: Species O         -1.809288        -4.153813         3.539813
  |   47: Species N          2.993429        -4.214653         4.050450
  |   48: Species H          2.105924        -4.536886         3.732731
  |   49: Species C          3.061742        -3.286162         5.162018
  |   50: Species C          2.184619        -2.162944         5.225983
  |   51: Species H          1.595510        -2.049019         4.239150
  |   52: Species C         -3.249713        -1.269828        -5.313528
  |   53: Species H         -3.961396        -0.411750        -5.185531
  |   54: Species C         -1.622469        -3.459048        -5.311632
  |   55: Species H         -0.934178        -4.310667        -5.308168
  |   56: Species C         -1.511289        -2.561814        -4.274644
  |   57: Species H         -0.916945        -2.804019        -3.361828
  |   58: Species C         -2.332103        -1.430427        -4.190483
  |   59: Species O         -2.150372        -0.592299        -3.103406
  |   60: Species H         -3.087549        -0.187004        -3.016288
  |   61: Species C         -1.437501        -0.980477         4.109738
  |   62: Species H         -0.344350        -1.048923         4.222858
  |   63: Species H          5.300978        -2.083529         4.034569
  |   64: Species H          5.230555        -0.500809         5.013862
  |   65: Species C         -1.779782        -0.226368         2.821435
  |   66: Species O          4.163098        -0.164655         2.299618
  |   67: Species N         -0.737278         0.411838         2.161592
  |   68: Species H          0.216368         0.294571         2.445425
  |   69: Species C         -0.842793         1.235645         0.981007
  |   70: Species C          0.307557         1.926060         0.591979
  |   71: Species H          1.215300         1.709676         1.098435
  |   72: Species C          0.300725         2.810662        -0.454486
  |   73: Species H          1.296104         3.296689        -0.648301
  |   74: Species C         -1.981130         1.510047         0.251544
  |   75: Species H         -2.864799         0.901534         0.478327
  |   76: Species C         -2.022769         2.309704        -0.956058
  |   77: Species H         -2.886904         2.492222        -1.566890
  |   78: Species C         -0.864879         3.028816        -1.296470
  |   79: Species O         -0.923089         3.883521        -2.361180
  |   80: Species H          0.021800         3.824219        -2.805710

------------------------------------------------------------
          Preparing all fixed parts of the calculation.
------------------------------------------------------------
  Determining machine precision:
    2.225073858507201E-308
  Setting up grids for atomic and cluster calculations.

  Creating wave function, potential, and density for free atoms.

  Species: H

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           1.0000        -0.237589        -6.4651


  Species: C

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           2.0000       -10.038835      -273.1706
    2    0           2.0000        -0.502696       -13.6791
    2    1           2.0000        -0.191971        -5.2238


  Species: O

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           2.0000       -18.898188      -514.2459
    2    0           2.0000        -0.878505       -23.9053
    2    1           4.0000        -0.331779        -9.0282


  Species: N

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           2.0000       -14.128000      -384.4424
    2    0           2.0000        -0.681077       -18.5330
    2    1           3.0000        -0.259788        -7.0692

  Creating fixed part of basis set: Ionic, confined, hydrogenic.
 
  H                    hydrogenic:
 
  List of hydrogenic basis orbitals: 
    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
    2    0         2.100000       -14.9728           0.193243           1.317208           4.583499
    2    1         3.500000       -41.6669           0.602369           0.602369           3.723403
 
 
  C                    hydrogenic:
 
  List of hydrogenic basis orbitals: 
    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
    2    1         1.700000        -9.7616           1.230570           1.230570           4.607917
    3    2         6.000000       -54.4224           0.792453           0.792453           3.883070
    2    0         4.900000       -81.6679           0.082559           0.562749           3.078220
 
 
  O                    hydrogenic:
 
  List of hydrogenic basis orbitals: 
    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
    2    1         1.800000       -10.9749           1.164242           1.164242           4.578029
    3    2         7.600000       -87.3180           0.624125           0.624125           3.251020
    3    0         6.400000       -61.9207           0.061167           1.081902           4.001998
 
 
  N                    hydrogenic:
 
  List of hydrogenic basis orbitals: 
    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
    2    1         1.800000       -10.9749           1.177451           1.177451           4.573712
    3    2         6.800000       -69.9026           0.704619           0.704619           3.538137
    3    0         5.800000       -50.8545           0.067388           1.191934           4.250239
 

  Adding cutoff potential to free-atom effective potential.
  Creating atomic-like basis functions for current effective potential.

  Species H                   :

  List of atomic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    1    0        -0.237589        -6.4651       4.527807


  Species C                   :

  List of atomic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    1    0       -10.038835      -273.1706       1.934409
    2    0        -0.502696       -13.6791       4.496620
    2    1        -0.191971        -5.2238       4.551928


  Species O                   :

  List of atomic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    1    0       -18.898188      -514.2459       1.415765
    2    0        -0.878505       -23.9053       4.413171
    2    1        -0.331779        -9.0282       4.522403


  Species N                   :

  List of atomic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    1    0       -14.128000      -384.4424       1.637919
    2    0        -0.681077       -18.5330       4.463241
    2    1        -0.259788        -7.0692       4.518138

  Assembling full basis from fixed parts.
  | Species H :   atomic orbital   1 s accepted.
  | Species H :    hydro orbital   2 s accepted.
  | Species H :    hydro orbital   2 p accepted.
  | Species C :   atomic orbital   1 s accepted.
  | Species C :    hydro orbital   2 s accepted.
  | Species C :   atomic orbital   2 s accepted.
  | Species C :   atomic orbital   2 p accepted.
  | Species C :    hydro orbital   2 p accepted.
  | Species C :    hydro orbital   3 d accepted.
  | Species O :   atomic orbital   1 s accepted.
  | Species O :    hydro orbital   3 s accepted.
  | Species O :   atomic orbital   2 s accepted.
  | Species O :   atomic orbital   2 p accepted.
  | Species O :    hydro orbital   2 p accepted.
  | Species O :    hydro orbital   3 d accepted.
  | Species N :   atomic orbital   1 s accepted.
  | Species N :    hydro orbital   3 s accepted.
  | Species N :   atomic orbital   2 s accepted.
  | Species N :   atomic orbital   2 p accepted.
  | Species N :    hydro orbital   2 p accepted.
  | Species N :    hydro orbital   3 d accepted.
 
  Basis size parameters after reduction:
  | Total number of radial functions:       21
  | Total number of basis functions :      796
 
  Per-task memory consumption for arrays in subroutine allocate_ext:
  |           5.270216MB.
  Testing on-site integration grid accuracy.
  |  Species  Function  <phi|h_atom|phi> (log., in eV)  <phi|h_atom|phi> (rad., in eV)
           1        1                 -6.4663192853                 -6.4651273558
           1        2                 13.7111246313                 13.7170609718
           1        3                 25.2673269279                 25.2674696378
           2        4               -273.1705927641               -273.1705631568
           2        5                -10.7109323383                -10.7107120029
           2        6                 17.4381822266                 17.4352413244
           2        7                 -5.2255326521                 -5.2270484734
           2        8                  8.6835629259                  8.6603288385
           2        9                 27.4952418996                 27.4953360207
           3       10               -514.2458688638               -514.2457643834
           3       11                 15.1795651126                 15.1795290741
           3       12                -21.5359799773                -21.5360846185
           3       13                 -9.0283069236                 -9.0284644067
           3       14                  8.3027758563                  8.2834874195
           3       15                 45.8339351984                 45.8338762260
           4       16               -384.4424306495               -384.4423701208
           4       17                 12.5842251816                 12.5842222903
           4       18                -15.7264628251                -15.7264433455
           4       19                 -7.0696854293                 -7.0701769953
           4       20                  8.8090390882                  8.7901077752
           4       21                 35.9586762123                 35.9588528632

  Preparing densities etc. for the partition functions (integrals / Hartree potential).

  Preparations completed.
  max(cpu_time)          :      0.267 s.
  Wall clock time (cpu1) :      7.603 s.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency loop: Initialization.

          Date     :  20191115, Time     :  203007.705
------------------------------------------------------------

  Initializing index lists of integration centers etc. from given atomic structure:
  Mapping all atomic coordinates to central unit cell.

  Initializing the k-points
          Using symmetry for reducing the k-points
  | k-points reduced from:        8 to        8
  | Number of k-points                             :         8
  The eigenvectors in the calculations are REAL.
  | Number of basis functions in the Hamiltonian integrals :      5403
  | Number of basis functions in a single unit cell        :       796
  | Number of centers in hartree potential         :      2581
  | Number of centers in hartree multipole         :      1845
  | Number of centers in electron density summation:      1433
  | Number of centers in basis integrals           :      1513
  | Number of centers in integrals                 :       697
  | Number of centers in hamiltonian               :      1436
  | Consuming          5 KiB for k_phase.
  | Number of super-cells (origin) [n_cells]                     :         175
  | Number of super-cells (after PM_index) [n_cells]             :          42
  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:          42
  | Size of matrix packed + index [n_hamiltonian_matrix_size] :     1049585
  | Estimated reciprocal-space cutoff momentum G_max:         3.15033928 bohr^-1 .
  | Reciprocal lattice points for long-range Hartree potential:    2706
  Using simple linear distribution as default method for k-point parallelism.
  * Using 480 tasks for Scalapack Eigenvalue solver.
  Detailed listing of tasks and assigned k-points:
   Task     0 k-point     1 on cn9956
   Task     1 k-point     1 on cn9956
   Task     2 k-point     1 on cn9956
   Task     3 k-point     1 on cn9956
   Task     4 k-point     1 on cn9956
   Task     5 k-point     1 on cn9956
   Task     6 k-point     1 on cn9956
   Task     7 k-point     1 on cn9956
   Task     8 k-point     1 on cn9956
   Task     9 k-point     1 on cn9956
   Task    10 k-point     1 on cn9956
   Task    11 k-point     1 on cn9956
   Task    12 k-point     1 on cn9956
   Task    13 k-point     1 on cn9956
   Task    14 k-point     1 on cn9956
   Task    15 k-point     1 on cn9956
   Task    16 k-point     1 on cn9956
   Task    17 k-point     1 on cn9956
   Task    18 k-point     1 on cn9956
   Task    19 k-point     1 on cn9956
   Task    20 k-point     1 on cn9956
   Task    21 k-point     1 on cn9956
   Task    22 k-point     1 on cn9956
   Task    23 k-point     1 on cn9956
   Task    24 k-point     1 on cn9957
   Task    25 k-point     1 on cn9957
   Task    26 k-point     1 on cn9957
   Task    27 k-point     1 on cn9957
   Task    28 k-point     1 on cn9957
   Task    29 k-point     1 on cn9957
   Task    30 k-point     1 on cn9957
   Task    31 k-point     1 on cn9957
   Task    32 k-point     1 on cn9957
   Task    33 k-point     1 on cn9957
   Task    34 k-point     1 on cn9957
   Task    35 k-point     1 on cn9957
   Task    36 k-point     1 on cn9957
   Task    37 k-point     1 on cn9957
   Task    38 k-point     1 on cn9957
   Task    39 k-point     1 on cn9957
   Task    40 k-point     1 on cn9957
   Task    41 k-point     1 on cn9957
   Task    42 k-point     1 on cn9957
   Task    43 k-point     1 on cn9957
   Task    44 k-point     1 on cn9957
   Task    45 k-point     1 on cn9957
   Task    46 k-point     1 on cn9957
   Task    47 k-point     1 on cn9957
   Task    48 k-point     1 on cn9958
   Task    49 k-point     1 on cn9958
   Task    50 k-point     1 on cn9958
   Task    51 k-point     1 on cn9958
   Task    52 k-point     1 on cn9958
   Task    53 k-point     1 on cn9958
   Task    54 k-point     1 on cn9958
   Task    55 k-point     1 on cn9958
   Task    56 k-point     1 on cn9958
   Task    57 k-point     1 on cn9958
   Task    58 k-point     1 on cn9958
   Task    59 k-point     1 on cn9958
   Task    60 k-point     2 on cn9958
   Task    61 k-point     2 on cn9958
   Task    62 k-point     2 on cn9958
   Task    63 k-point     2 on cn9958
   Task    64 k-point     2 on cn9958
   Task    65 k-point     2 on cn9958
   Task    66 k-point     2 on cn9958
   Task    67 k-point     2 on cn9958
   Task    68 k-point     2 on cn9958
   Task    69 k-point     2 on cn9958
   Task    70 k-point     2 on cn9958
   Task    71 k-point     2 on cn9958
   Task    72 k-point     2 on cn9959
   Task    73 k-point     2 on cn9959
   Task    74 k-point     2 on cn9959
   Task    75 k-point     2 on cn9959
   Task    76 k-point     2 on cn9959
   Task    77 k-point     2 on cn9959
   Task    78 k-point     2 on cn9959
   Task    79 k-point     2 on cn9959
   Task    80 k-point     2 on cn9959
   Task    81 k-point     2 on cn9959
   Task    82 k-point     2 on cn9959
   Task    83 k-point     2 on cn9959
   Task    84 k-point     2 on cn9959
   Task    85 k-point     2 on cn9959
   Task    86 k-point     2 on cn9959
   Task    87 k-point     2 on cn9959
   Task    88 k-point     2 on cn9959
   Task    89 k-point     2 on cn9959
   Task    90 k-point     2 on cn9959
   Task    91 k-point     2 on cn9959
   Task    92 k-point     2 on cn9959
   Task    93 k-point     2 on cn9959
   Task    94 k-point     2 on cn9959
   Task    95 k-point     2 on cn9959
   Task    96 k-point     2 on cn9960
   Task    97 k-point     2 on cn9960
   Task    98 k-point     2 on cn9960
   Task    99 k-point     2 on cn9960
   Task   100 k-point     2 on cn9960
   Task   101 k-point     2 on cn9960
   Task   102 k-point     2 on cn9960
   Task   103 k-point     2 on cn9960
   Task   104 k-point     2 on cn9960
   Task   105 k-point     2 on cn9960
   Task   106 k-point     2 on cn9960
   Task   107 k-point     2 on cn9960
   Task   108 k-point     2 on cn9960
   Task   109 k-point     2 on cn9960
   Task   110 k-point     2 on cn9960
   Task   111 k-point     2 on cn9960
   Task   112 k-point     2 on cn9960
   Task   113 k-point     2 on cn9960
   Task   114 k-point     2 on cn9960
   Task   115 k-point     2 on cn9960
   Task   116 k-point     2 on cn9960
   Task   117 k-point     2 on cn9960
   Task   118 k-point     2 on cn9960
   Task   119 k-point     2 on cn9960
   Task   120 k-point     3 on cn9961
   Task   121 k-point     3 on cn9961
   Task   122 k-point     3 on cn9961
   Task   123 k-point     3 on cn9961
   Task   124 k-point     3 on cn9961
   Task   125 k-point     3 on cn9961
   Task   126 k-point     3 on cn9961
   Task   127 k-point     3 on cn9961
   Task   128 k-point     3 on cn9961
   Task   129 k-point     3 on cn9961
   Task   130 k-point     3 on cn9961
   Task   131 k-point     3 on cn9961
   Task   132 k-point     3 on cn9961
   Task   133 k-point     3 on cn9961
   Task   134 k-point     3 on cn9961
   Task   135 k-point     3 on cn9961
   Task   136 k-point     3 on cn9961
   Task   137 k-point     3 on cn9961
   Task   138 k-point     3 on cn9961
   Task   139 k-point     3 on cn9961
   Task   140 k-point     3 on cn9961
   Task   141 k-point     3 on cn9961
   Task   142 k-point     3 on cn9961
   Task   143 k-point     3 on cn9961
   Task   144 k-point     3 on cn9962
   Task   145 k-point     3 on cn9962
   Task   146 k-point     3 on cn9962
   Task   147 k-point     3 on cn9962
   Task   148 k-point     3 on cn9962
   Task   149 k-point     3 on cn9962
   Task   150 k-point     3 on cn9962
   Task   151 k-point     3 on cn9962
   Task   152 k-point     3 on cn9962
   Task   153 k-point     3 on cn9962
   Task   154 k-point     3 on cn9962
   Task   155 k-point     3 on cn9962
   Task   156 k-point     3 on cn9962
   Task   157 k-point     3 on cn9962
   Task   158 k-point     3 on cn9962
   Task   159 k-point     3 on cn9962
   Task   160 k-point     3 on cn9962
   Task   161 k-point     3 on cn9962
   Task   162 k-point     3 on cn9962
   Task   163 k-point     3 on cn9962
   Task   164 k-point     3 on cn9962
   Task   165 k-point     3 on cn9962
   Task   166 k-point     3 on cn9962
   Task   167 k-point     3 on cn9962
   Task   168 k-point     3 on cn9963
   Task   169 k-point     3 on cn9963
   Task   170 k-point     3 on cn9963
   Task   171 k-point     3 on cn9963
   Task   172 k-point     3 on cn9963
   Task   173 k-point     3 on cn9963
   Task   174 k-point     3 on cn9963
   Task   175 k-point     3 on cn9963
   Task   176 k-point     3 on cn9963
   Task   177 k-point     3 on cn9963
   Task   178 k-point     3 on cn9963
   Task   179 k-point     3 on cn9963
   Task   180 k-point     4 on cn9963
   Task   181 k-point     4 on cn9963
   Task   182 k-point     4 on cn9963
   Task   183 k-point     4 on cn9963
   Task   184 k-point     4 on cn9963
   Task   185 k-point     4 on cn9963
   Task   186 k-point     4 on cn9963
   Task   187 k-point     4 on cn9963
   Task   188 k-point     4 on cn9963
   Task   189 k-point     4 on cn9963
   Task   190 k-point     4 on cn9963
   Task   191 k-point     4 on cn9963
   Task   192 k-point     4 on cn9964
   Task   193 k-point     4 on cn9964
   Task   194 k-point     4 on cn9964
   Task   195 k-point     4 on cn9964
   Task   196 k-point     4 on cn9964
   Task   197 k-point     4 on cn9964
   Task   198 k-point     4 on cn9964
   Task   199 k-point     4 on cn9964
   Task   200 k-point     4 on cn9964
   Task   201 k-point     4 on cn9964
   Task   202 k-point     4 on cn9964
   Task   203 k-point     4 on cn9964
   Task   204 k-point     4 on cn9964
   Task   205 k-point     4 on cn9964
   Task   206 k-point     4 on cn9964
   Task   207 k-point     4 on cn9964
   Task   208 k-point     4 on cn9964
   Task   209 k-point     4 on cn9964
   Task   210 k-point     4 on cn9964
   Task   211 k-point     4 on cn9964
   Task   212 k-point     4 on cn9964
   Task   213 k-point     4 on cn9964
   Task   214 k-point     4 on cn9964
   Task   215 k-point     4 on cn9964
   Task   216 k-point     4 on cn10582
   Task   217 k-point     4 on cn10582
   Task   218 k-point     4 on cn10582
   Task   219 k-point     4 on cn10582
   Task   220 k-point     4 on cn10582
   Task   221 k-point     4 on cn10582
   Task   222 k-point     4 on cn10582
   Task   223 k-point     4 on cn10582
   Task   224 k-point     4 on cn10582
   Task   225 k-point     4 on cn10582
   Task   226 k-point     4 on cn10582
   Task   227 k-point     4 on cn10582
   Task   228 k-point     4 on cn10582
   Task   229 k-point     4 on cn10582
   Task   230 k-point     4 on cn10582
   Task   231 k-point     4 on cn10582
   Task   232 k-point     4 on cn10582
   Task   233 k-point     4 on cn10582
   Task   234 k-point     4 on cn10582
   Task   235 k-point     4 on cn10582
   Task   236 k-point     4 on cn10582
   Task   237 k-point     4 on cn10582
   Task   238 k-point     4 on cn10582
   Task   239 k-point     4 on cn10582
   Task   240 k-point     5 on cn10583
   Task   241 k-point     5 on cn10583
   Task   242 k-point     5 on cn10583
   Task   243 k-point     5 on cn10583
   Task   244 k-point     5 on cn10583
   Task   245 k-point     5 on cn10583
   Task   246 k-point     5 on cn10583
   Task   247 k-point     5 on cn10583
   Task   248 k-point     5 on cn10583
   Task   249 k-point     5 on cn10583
   Task   250 k-point     5 on cn10583
   Task   251 k-point     5 on cn10583
   Task   252 k-point     5 on cn10583
   Task   253 k-point     5 on cn10583
   Task   254 k-point     5 on cn10583
   Task   255 k-point     5 on cn10583
   Task   256 k-point     5 on cn10583
   Task   257 k-point     5 on cn10583
   Task   258 k-point     5 on cn10583
   Task   259 k-point     5 on cn10583
   Task   260 k-point     5 on cn10583
   Task   261 k-point     5 on cn10583
   Task   262 k-point     5 on cn10583
   Task   263 k-point     5 on cn10583
   Task   264 k-point     5 on cn10584
   Task   265 k-point     5 on cn10584
   Task   266 k-point     5 on cn10584
   Task   267 k-point     5 on cn10584
   Task   268 k-point     5 on cn10584
   Task   269 k-point     5 on cn10584
   Task   270 k-point     5 on cn10584
   Task   271 k-point     5 on cn10584
   Task   272 k-point     5 on cn10584
   Task   273 k-point     5 on cn10584
   Task   274 k-point     5 on cn10584
   Task   275 k-point     5 on cn10584
   Task   276 k-point     5 on cn10584
   Task   277 k-point     5 on cn10584
   Task   278 k-point     5 on cn10584
   Task   279 k-point     5 on cn10584
   Task   280 k-point     5 on cn10584
   Task   281 k-point     5 on cn10584
   Task   282 k-point     5 on cn10584
   Task   283 k-point     5 on cn10584
   Task   284 k-point     5 on cn10584
   Task   285 k-point     5 on cn10584
   Task   286 k-point     5 on cn10584
   Task   287 k-point     5 on cn10584
   Task   288 k-point     5 on cn10585
   Task   289 k-point     5 on cn10585
   Task   290 k-point     5 on cn10585
   Task   291 k-point     5 on cn10585
   Task   292 k-point     5 on cn10585
   Task   293 k-point     5 on cn10585
   Task   294 k-point     5 on cn10585
   Task   295 k-point     5 on cn10585
   Task   296 k-point     5 on cn10585
   Task   297 k-point     5 on cn10585
   Task   298 k-point     5 on cn10585
   Task   299 k-point     5 on cn10585
   Task   300 k-point     6 on cn10585
   Task   301 k-point     6 on cn10585
   Task   302 k-point     6 on cn10585
   Task   303 k-point     6 on cn10585
   Task   304 k-point     6 on cn10585
   Task   305 k-point     6 on cn10585
   Task   306 k-point     6 on cn10585
   Task   307 k-point     6 on cn10585
   Task   308 k-point     6 on cn10585
   Task   309 k-point     6 on cn10585
   Task   310 k-point     6 on cn10585
   Task   311 k-point     6 on cn10585
   Task   312 k-point     6 on cn10586
   Task   313 k-point     6 on cn10586
   Task   314 k-point     6 on cn10586
   Task   315 k-point     6 on cn10586
   Task   316 k-point     6 on cn10586
   Task   317 k-point     6 on cn10586
   Task   318 k-point     6 on cn10586
   Task   319 k-point     6 on cn10586
   Task   320 k-point     6 on cn10586
   Task   321 k-point     6 on cn10586
   Task   322 k-point     6 on cn10586
   Task   323 k-point     6 on cn10586
   Task   324 k-point     6 on cn10586
   Task   325 k-point     6 on cn10586
   Task   326 k-point     6 on cn10586
   Task   327 k-point     6 on cn10586
   Task   328 k-point     6 on cn10586
   Task   329 k-point     6 on cn10586
   Task   330 k-point     6 on cn10586
   Task   331 k-point     6 on cn10586
   Task   332 k-point     6 on cn10586
   Task   333 k-point     6 on cn10586
   Task   334 k-point     6 on cn10586
   Task   335 k-point     6 on cn10586
   Task   336 k-point     6 on cn10587
   Task   337 k-point     6 on cn10587
   Task   338 k-point     6 on cn10587
   Task   339 k-point     6 on cn10587
   Task   340 k-point     6 on cn10587
   Task   341 k-point     6 on cn10587
   Task   342 k-point     6 on cn10587
   Task   343 k-point     6 on cn10587
   Task   344 k-point     6 on cn10587
   Task   345 k-point     6 on cn10587
   Task   346 k-point     6 on cn10587
   Task   347 k-point     6 on cn10587
   Task   348 k-point     6 on cn10587
   Task   349 k-point     6 on cn10587
   Task   350 k-point     6 on cn10587
   Task   351 k-point     6 on cn10587
   Task   352 k-point     6 on cn10587
   Task   353 k-point     6 on cn10587
   Task   354 k-point     6 on cn10587
   Task   355 k-point     6 on cn10587
   Task   356 k-point     6 on cn10587
   Task   357 k-point     6 on cn10587
   Task   358 k-point     6 on cn10587
   Task   359 k-point     6 on cn10587
   Task   360 k-point     7 on cn10588
   Task   361 k-point     7 on cn10588
   Task   362 k-point     7 on cn10588
   Task   363 k-point     7 on cn10588
   Task   364 k-point     7 on cn10588
   Task   365 k-point     7 on cn10588
   Task   366 k-point     7 on cn10588
   Task   367 k-point     7 on cn10588
   Task   368 k-point     7 on cn10588
   Task   369 k-point     7 on cn10588
   Task   370 k-point     7 on cn10588
   Task   371 k-point     7 on cn10588
   Task   372 k-point     7 on cn10588
   Task   373 k-point     7 on cn10588
   Task   374 k-point     7 on cn10588
   Task   375 k-point     7 on cn10588
   Task   376 k-point     7 on cn10588
   Task   377 k-point     7 on cn10588
   Task   378 k-point     7 on cn10588
   Task   379 k-point     7 on cn10588
   Task   380 k-point     7 on cn10588
   Task   381 k-point     7 on cn10588
   Task   382 k-point     7 on cn10588
   Task   383 k-point     7 on cn10588
   Task   384 k-point     7 on cn10589
   Task   385 k-point     7 on cn10589
   Task   386 k-point     7 on cn10589
   Task   387 k-point     7 on cn10589
   Task   388 k-point     7 on cn10589
   Task   389 k-point     7 on cn10589
   Task   390 k-point     7 on cn10589
   Task   391 k-point     7 on cn10589
   Task   392 k-point     7 on cn10589
   Task   393 k-point     7 on cn10589
   Task   394 k-point     7 on cn10589
   Task   395 k-point     7 on cn10589
   Task   396 k-point     7 on cn10589
   Task   397 k-point     7 on cn10589
   Task   398 k-point     7 on cn10589
   Task   399 k-point     7 on cn10589
   Task   400 k-point     7 on cn10589
   Task   401 k-point     7 on cn10589
   Task   402 k-point     7 on cn10589
   Task   403 k-point     7 on cn10589
   Task   404 k-point     7 on cn10589
   Task   405 k-point     7 on cn10589
   Task   406 k-point     7 on cn10589
   Task   407 k-point     7 on cn10589
   Task   408 k-point     7 on cn10590
   Task   409 k-point     7 on cn10590
   Task   410 k-point     7 on cn10590
   Task   411 k-point     7 on cn10590
   Task   412 k-point     7 on cn10590
   Task   413 k-point     7 on cn10590
   Task   414 k-point     7 on cn10590
   Task   415 k-point     7 on cn10590
   Task   416 k-point     7 on cn10590
   Task   417 k-point     7 on cn10590
   Task   418 k-point     7 on cn10590
   Task   419 k-point     7 on cn10590
   Task   420 k-point     8 on cn10590
   Task   421 k-point     8 on cn10590
   Task   422 k-point     8 on cn10590
   Task   423 k-point     8 on cn10590
   Task   424 k-point     8 on cn10590
   Task   425 k-point     8 on cn10590
   Task   426 k-point     8 on cn10590
   Task   427 k-point     8 on cn10590
   Task   428 k-point     8 on cn10590
   Task   429 k-point     8 on cn10590
   Task   430 k-point     8 on cn10590
   Task   431 k-point     8 on cn10590
   Task   432 k-point     8 on cn10591
   Task   433 k-point     8 on cn10591
   Task   434 k-point     8 on cn10591
   Task   435 k-point     8 on cn10591
   Task   436 k-point     8 on cn10591
   Task   437 k-point     8 on cn10591
   Task   438 k-point     8 on cn10591
   Task   439 k-point     8 on cn10591
   Task   440 k-point     8 on cn10591
   Task   441 k-point     8 on cn10591
   Task   442 k-point     8 on cn10591
   Task   443 k-point     8 on cn10591
   Task   444 k-point     8 on cn10591
   Task   445 k-point     8 on cn10591
   Task   446 k-point     8 on cn10591
   Task   447 k-point     8 on cn10591
   Task   448 k-point     8 on cn10591
   Task   449 k-point     8 on cn10591
   Task   450 k-point     8 on cn10591
   Task   451 k-point     8 on cn10591
   Task   452 k-point     8 on cn10591
   Task   453 k-point     8 on cn10591
   Task   454 k-point     8 on cn10591
   Task   455 k-point     8 on cn10591
   Task   456 k-point     8 on cn10592
   Task   457 k-point     8 on cn10592
   Task   458 k-point     8 on cn10592
   Task   459 k-point     8 on cn10592
   Task   460 k-point     8 on cn10592
   Task   461 k-point     8 on cn10592
   Task   462 k-point     8 on cn10592
   Task   463 k-point     8 on cn10592
   Task   464 k-point     8 on cn10592
   Task   465 k-point     8 on cn10592
   Task   466 k-point     8 on cn10592
   Task   467 k-point     8 on cn10592
   Task   468 k-point     8 on cn10592
   Task   469 k-point     8 on cn10592
   Task   470 k-point     8 on cn10592
   Task   471 k-point     8 on cn10592
   Task   472 k-point     8 on cn10592
   Task   473 k-point     8 on cn10592
   Task   474 k-point     8 on cn10592
   Task   475 k-point     8 on cn10592
   Task   476 k-point     8 on cn10592
   Task   477 k-point     8 on cn10592
   Task   478 k-point     8 on cn10592
   Task   479 k-point     8 on cn10592
  K-point:     1 Tasks:    60 split into     10 X      6 BLACS grid
  Calculating block size based on n_basis =          796 max_nprow =           10 max_npcol =            6
  ScaLAPACK block size set to:           16
  Allocating        0.088 MB for ovlp
  Allocating        0.088 MB for ham
  Allocating        0.088 MB for eigenvec
  Required Scalapack workspace - INTEGER:            1 REAL:             1
  Initialize wf_extra
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  | Number of batches:     5493
  | Maximal batch size:     136
  | Minimal batch size:       5
  | Average batch size:      78.577
  | Standard deviation of batch sizes:      15.795

  Integration load balanced across   480 MPI tasks.
  Work distribution over tasks is as follows:
  Task     0 has        869 integration points.
  Task     1 has        874 integration points.
  Task     2 has        902 integration points.
  Task     3 has        878 integration points.
  Task     4 has        874 integration points.
  Task     5 has        898 integration points.
  Task     6 has        928 integration points.
  Task     7 has        873 integration points.
  Task     8 has        880 integration points.
  Task     9 has        878 integration points.
  Task    10 has        883 integration points.
  Task    11 has        927 integration points.
  Task    12 has        871 integration points.
  Task    13 has        880 integration points.
  Task    14 has        924 integration points.
  Task    15 has        879 integration points.
  Task    16 has        916 integration points.
  Task    17 has        876 integration points.
  Task    18 has        877 integration points.
  Task    19 has        929 integration points.
  Task    20 has        903 integration points.
  Task    21 has        881 integration points.
  Task    22 has        967 integration points.
  Task    23 has        884 integration points.
  Task    24 has        929 integration points.
  Task    25 has        894 integration points.
  Task    26 has        869 integration points.
  Task    27 has        913 integration points.
  Task    28 has        907 integration points.
  Task    29 has        880 integration points.
  Task    30 has        916 integration points.
  Task    31 has        954 integration points.
  Task    32 has        883 integration points.
  Task    33 has        920 integration points.
  Task    34 has        892 integration points.
  Task    35 has        922 integration points.
  Task    36 has        904 integration points.
  Task    37 has        884 integration points.
  Task    38 has        927 integration points.
  Task    39 has        900 integration points.
  Task    40 has        882 integration points.
  Task    41 has        915 integration points.
  Task    42 has        917 integration points.
  Task    43 has        882 integration points.
  Task    44 has        900 integration points.
  Task    45 has        879 integration points.
  Task    46 has        956 integration points.
  Task    47 has        926 integration points.
  Task    48 has        888 integration points.
  Task    49 has        921 integration points.
  Task    50 has        895 integration points.
  Task    51 has        885 integration points.
  Task    52 has        904 integration points.
  Task    53 has        885 integration points.
  Task    54 has        873 integration points.
  Task    55 has        898 integration points.
  Task    56 has        923 integration points.
  Task    57 has        937 integration points.
  Task    58 has        882 integration points.
  Task    59 has        878 integration points.
  Task    60 has        876 integration points.
  Task    61 has        940 integration points.
  Task    62 has        902 integration points.
  Task    63 has        891 integration points.
  Task    64 has        894 integration points.
  Task    65 has        928 integration points.
  Task    66 has        891 integration points.
  Task    67 has        880 integration points.
  Task    68 has        872 integration points.
  Task    69 has        908 integration points.
  Task    70 has        875 integration points.
  Task    71 has        871 integration points.
  Task    72 has        928 integration points.
  Task    73 has        879 integration points.
  Task    74 has        901 integration points.
  Task    75 has        886 integration points.
  Task    76 has        900 integration points.
  Task    77 has        871 integration points.
  Task    78 has        883 integration points.
  Task    79 has        873 integration points.
  Task    80 has        893 integration points.
  Task    81 has        937 integration points.
  Task    82 has        925 integration points.
  Task    83 has        913 integration points.
  Task    84 has        901 integration points.
  Task    85 has        904 integration points.
  Task    86 has        899 integration points.
  Task    87 has        868 integration points.
  Task    88 has        906 integration points.
  Task    89 has        903 integration points.
  Task    90 has        899 integration points.
  Task    91 has        876 integration points.
  Task    92 has        868 integration points.
  Task    93 has        871 integration points.
  Task    94 has        902 integration points.
  Task    95 has        863 integration points.
  Task    96 has        915 integration points.
  Task    97 has        927 integration points.
  Task    98 has        959 integration points.
  Task    99 has        869 integration points.
  Task   100 has        879 integration points.
  Task   101 has        880 integration points.
  Task   102 has        874 integration points.
  Task   103 has        940 integration points.
  Task   104 has        877 integration points.
  Task   105 has        900 integration points.
  Task   106 has        905 integration points.
  Task   107 has        935 integration points.
  Task   108 has        879 integration points.
  Task   109 has        937 integration points.
  Task   110 has        893 integration points.
  Task   111 has        905 integration points.
  Task   112 has        877 integration points.
  Task   113 has        920 integration points.
  Task   114 has        937 integration points.
  Task   115 has        871 integration points.
  Task   116 has        939 integration points.
  Task   117 has        877 integration points.
  Task   118 has        903 integration points.
  Task   119 has        901 integration points.
  Task   120 has        914 integration points.
  Task   121 has        876 integration points.
  Task   122 has        882 integration points.
  Task   123 has        904 integration points.
  Task   124 has        936 integration points.
  Task   125 has        880 integration points.
  Task   126 has        934 integration points.
  Task   127 has        879 integration points.
  Task   128 has        922 integration points.
  Task   129 has        890 integration points.
  Task   130 has        919 integration points.
  Task   131 has        929 integration points.
  Task   132 has        914 integration points.
  Task   133 has        927 integration points.
  Task   134 has        875 integration points.
  Task   135 has        882 integration points.
  Task   136 has        926 integration points.
  Task   137 has        933 integration points.
  Task   138 has        926 integration points.
  Task   139 has        923 integration points.
  Task   140 has        920 integration points.
  Task   141 has        937 integration points.
  Task   142 has        877 integration points.
  Task   143 has        878 integration points.
  Task   144 has        907 integration points.
  Task   145 has        923 integration points.
  Task   146 has        881 integration points.
  Task   147 has        875 integration points.
  Task   148 has        885 integration points.
  Task   149 has        882 integration points.
  Task   150 has        904 integration points.
  Task   151 has        939 integration points.
  Task   152 has        929 integration points.
  Task   153 has        876 integration points.
  Task   154 has        920 integration points.
  Task   155 has        936 integration points.
  Task   156 has        882 integration points.
  Task   157 has        922 integration points.
  Task   158 has        879 integration points.
  Task   159 has        876 integration points.
  Task   160 has        936 integration points.
  Task   161 has        910 integration points.
  Task   162 has        867 integration points.
  Task   163 has        940 integration points.
  Task   164 has        932 integration points.
  Task   165 has        921 integration points.
  Task   166 has        878 integration points.
  Task   167 has        935 integration points.
  Task   168 has        924 integration points.
  Task   169 has        892 integration points.
  Task   170 has        911 integration points.
  Task   171 has        923 integration points.
  Task   172 has        921 integration points.
  Task   173 has        898 integration points.
  Task   174 has        873 integration points.
  Task   175 has        876 integration points.
  Task   176 has        877 integration points.
  Task   177 has        938 integration points.
  Task   178 has        919 integration points.
  Task   179 has        880 integration points.
  Task   180 has        930 integration points.
  Task   181 has        872 integration points.
  Task   182 has        876 integration points.
  Task   183 has        943 integration points.
  Task   184 has        905 integration points.
  Task   185 has        902 integration points.
  Task   186 has        864 integration points.
  Task   187 has        874 integration points.
  Task   188 has        875 integration points.
  Task   189 has        922 integration points.
  Task   190 has        882 integration points.
  Task   191 has        938 integration points.
  Task   192 has        925 integration points.
  Task   193 has        969 integration points.
  Task   194 has        921 integration points.
  Task   195 has        902 integration points.
  Task   196 has        922 integration points.
  Task   197 has        881 integration points.
  Task   198 has        884 integration points.
  Task   199 has        899 integration points.
  Task   200 has        923 integration points.
  Task   201 has        917 integration points.
  Task   202 has        879 integration points.
  Task   203 has        895 integration points.
  Task   204 has        880 integration points.
  Task   205 has        927 integration points.
  Task   206 has        902 integration points.
  Task   207 has        920 integration points.
  Task   208 has        906 integration points.
  Task   209 has        885 integration points.
  Task   210 has        915 integration points.
  Task   211 has        869 integration points.
  Task   212 has        900 integration points.
  Task   213 has        918 integration points.
  Task   214 has        874 integration points.
  Task   215 has        957 integration points.
  Task   216 has        874 integration points.
  Task   217 has        934 integration points.
  Task   218 has        871 integration points.
  Task   219 has        864 integration points.
  Task   220 has        895 integration points.
  Task   221 has        907 integration points.
  Task   222 has        924 integration points.
  Task   223 has        876 integration points.
  Task   224 has        899 integration points.
  Task   225 has        867 integration points.
  Task   226 has        906 integration points.
  Task   227 has        887 integration points.
  Task   228 has        876 integration points.
  Task   229 has        875 integration points.
  Task   230 has        880 integration points.
  Task   231 has        954 integration points.
  Task   232 has        869 integration points.
  Task   233 has        901 integration points.
  Task   234 has        883 integration points.
  Task   235 has        879 integration points.
  Task   236 has        913 integration points.
  Task   237 has        881 integration points.
  Task   238 has        909 integration points.
  Task   239 has        867 integration points.
  Task   240 has        923 integration points.
  Task   241 has        904 integration points.
  Task   242 has        872 integration points.
  Task   243 has        869 integration points.
  Task   244 has        909 integration points.
  Task   245 has        879 integration points.
  Task   246 has        924 integration points.
  Task   247 has        912 integration points.
  Task   248 has        877 integration points.
  Task   249 has        865 integration points.
  Task   250 has        871 integration points.
  Task   251 has        915 integration points.
  Task   252 has        878 integration points.
  Task   253 has        885 integration points.
  Task   254 has        864 integration points.
  Task   255 has        903 integration points.
  Task   256 has        880 integration points.
  Task   257 has        880 integration points.
  Task   258 has        873 integration points.
  Task   259 has        882 integration points.
  Task   260 has        870 integration points.
  Task   261 has        881 integration points.
  Task   262 has        918 integration points.
  Task   263 has        873 integration points.
  Task   264 has        921 integration points.
  Task   265 has        883 integration points.
  Task   266 has        908 integration points.
  Task   267 has        874 integration points.
  Task   268 has        892 integration points.
  Task   269 has        912 integration points.
  Task   270 has        882 integration points.
  Task   271 has        875 integration points.
  Task   272 has        927 integration points.
  Task   273 has        875 integration points.
  Task   274 has        883 integration points.
  Task   275 has        928 integration points.
  Task   276 has        877 integration points.
  Task   277 has        863 integration points.
  Task   278 has        903 integration points.
  Task   279 has        941 integration points.
  Task   280 has        873 integration points.
  Task   281 has        934 integration points.
  Task   282 has        905 integration points.
  Task   283 has        866 integration points.
  Task   284 has        912 integration points.
  Task   285 has        937 integration points.
  Task   286 has        880 integration points.
  Task   287 has        917 integration points.
  Task   288 has        881 integration points.
  Task   289 has        906 integration points.
  Task   290 has        924 integration points.
  Task   291 has        906 integration points.
  Task   292 has        877 integration points.
  Task   293 has        891 integration points.
  Task   294 has        926 integration points.
  Task   295 has        912 integration points.
  Task   296 has        900 integration points.
  Task   297 has        921 integration points.
  Task   298 has        876 integration points.
  Task   299 has        926 integration points.
  Task   300 has        883 integration points.
  Task   301 has        894 integration points.
  Task   302 has        876 integration points.
  Task   303 has        905 integration points.
  Task   304 has        877 integration points.
  Task   305 has        871 integration points.
  Task   306 has        902 integration points.
  Task   307 has        894 integration points.
  Task   308 has        876 integration points.
  Task   309 has        924 integration points.
  Task   310 has        882 integration points.
  Task   311 has        870 integration points.
  Task   312 has        915 integration points.
  Task   313 has        878 integration points.
  Task   314 has        879 integration points.
  Task   315 has        921 integration points.
  Task   316 has        904 integration points.
  Task   317 has        875 integration points.
  Task   318 has        901 integration points.
  Task   319 has        878 integration points.
  Task   320 has        876 integration points.
  Task   321 has        913 integration points.
  Task   322 has        866 integration points.
  Task   323 has        914 integration points.
  Task   324 has        900 integration points.
  Task   325 has        902 integration points.
  Task   326 has        877 integration points.
  Task   327 has        865 integration points.
  Task   328 has        908 integration points.
  Task   329 has        937 integration points.
  Task   330 has        868 integration points.
  Task   331 has        910 integration points.
  Task   332 has        883 integration points.
  Task   333 has        881 integration points.
  Task   334 has        873 integration points.
  Task   335 has        930 integration points.
  Task   336 has        884 integration points.
  Task   337 has        913 integration points.
  Task   338 has        922 integration points.
  Task   339 has        923 integration points.
  Task   340 has        879 integration points.
  Task   341 has        880 integration points.
  Task   342 has        922 integration points.
  Task   343 has        879 integration points.
  Task   344 has        925 integration points.
  Task   345 has        952 integration points.
  Task   346 has        877 integration points.
  Task   347 has        883 integration points.
  Task   348 has        939 integration points.
  Task   349 has        874 integration points.
  Task   350 has        916 integration points.
  Task   351 has        946 integration points.
  Task   352 has        933 integration points.
  Task   353 has        940 integration points.
  Task   354 has        898 integration points.
  Task   355 has        869 integration points.
  Task   356 has        876 integration points.
  Task   357 has        955 integration points.
  Task   358 has        915 integration points.
  Task   359 has        879 integration points.
  Task   360 has        907 integration points.
  Task   361 has        927 integration points.
  Task   362 has        901 integration points.
  Task   363 has        875 integration points.
  Task   364 has        878 integration points.
  Task   365 has        890 integration points.
  Task   366 has        911 integration points.
  Task   367 has        956 integration points.
  Task   368 has        891 integration points.
  Task   369 has        922 integration points.
  Task   370 has        882 integration points.
  Task   371 has        903 integration points.
  Task   372 has        941 integration points.
  Task   373 has        925 integration points.
  Task   374 has        936 integration points.
  Task   375 has        903 integration points.
  Task   376 has        923 integration points.
  Task   377 has        917 integration points.
  Task   378 has        865 integration points.
  Task   379 has        921 integration points.
  Task   380 has        930 integration points.
  Task   381 has        924 integration points.
  Task   382 has        880 integration points.
  Task   383 has        899 integration points.
  Task   384 has        925 integration points.
  Task   385 has        902 integration points.
  Task   386 has        875 integration points.
  Task   387 has        913 integration points.
  Task   388 has        915 integration points.
  Task   389 has        877 integration points.
  Task   390 has        924 integration points.
  Task   391 has        881 integration points.
  Task   392 has        871 integration points.
  Task   393 has        886 integration points.
  Task   394 has        927 integration points.
  Task   395 has        922 integration points.
  Task   396 has        914 integration points.
  Task   397 has        938 integration points.
  Task   398 has        875 integration points.
  Task   399 has        924 integration points.
  Task   400 has        919 integration points.
  Task   401 has        880 integration points.
  Task   402 has        867 integration points.
  Task   403 has        904 integration points.
  Task   404 has        883 integration points.
  Task   405 has        907 integration points.
  Task   406 has        892 integration points.
  Task   407 has        879 integration points.
  Task   408 has        877 integration points.
  Task   409 has        928 integration points.
  Task   410 has        881 integration points.
  Task   411 has        924 integration points.
  Task   412 has        931 integration points.
  Task   413 has        872 integration points.
  Task   414 has        863 integration points.
  Task   415 has        888 integration points.
  Task   416 has        872 integration points.
  Task   417 has        937 integration points.
  Task   418 has        863 integration points.
  Task   419 has        925 integration points.
  Task   420 has        935 integration points.
  Task   421 has        920 integration points.
  Task   422 has        871 integration points.
  Task   423 has        938 integration points.
  Task   424 has        880 integration points.
  Task   425 has        907 integration points.
  Task   426 has        924 integration points.
  Task   427 has        914 integration points.
  Task   428 has        877 integration points.
  Task   429 has        884 integration points.
  Task   430 has        876 integration points.
  Task   431 has        868 integration points.
  Task   432 has        882 integration points.
  Task   433 has        920 integration points.
  Task   434 has        940 integration points.
  Task   435 has        886 integration points.
  Task   436 has        875 integration points.
  Task   437 has        925 integration points.
  Task   438 has        939 integration points.
  Task   439 has        874 integration points.
  Task   440 has        912 integration points.
  Task   441 has        906 integration points.
  Task   442 has        882 integration points.
  Task   443 has        884 integration points.
  Task   444 has        878 integration points.
  Task   445 has        883 integration points.
  Task   446 has        879 integration points.
  Task   447 has        878 integration points.
  Task   448 has        882 integration points.
  Task   449 has        882 integration points.
  Task   450 has        874 integration points.
  Task   451 has        871 integration points.
  Task   452 has        881 integration points.
  Task   453 has        896 integration points.
  Task   454 has        867 integration points.
  Task   455 has        862 integration points.
  Task   456 has        878 integration points.
  Task   457 has        880 integration points.
  Task   458 has        934 integration points.
  Task   459 has        899 integration points.
  Task   460 has        870 integration points.
  Task   461 has        927 integration points.
  Task   462 has        922 integration points.
  Task   463 has        863 integration points.
  Task   464 has        872 integration points.
  Task   465 has        905 integration points.
  Task   466 has        903 integration points.
  Task   467 has        937 integration points.
  Task   468 has        880 integration points.
  Task   469 has        869 integration points.
  Task   470 has        916 integration points.
  Task   471 has        902 integration points.
  Task   472 has        891 integration points.
  Task   473 has        882 integration points.
  Task   474 has        902 integration points.
  Task   475 has        885 integration points.
  Task   476 has        933 integration points.
  Task   477 has        871 integration points.
  Task   478 has        909 integration points.
  Task   479 has        925 integration points.
  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
  | initialize_grid_storage: Actual outermost partition radius vs. multipole_radius_free
  | (-- VB: in principle, multipole_radius_free should be larger, hence this output)
  | Species        1: Confinement radius =              4.999999999999999 AA, multipole_radius_free =              5.054417573612229 AA.
  | Species        1: outer_partition_radius set to              5.054417573612229 AA .
  | Species        2: Confinement radius =              4.999999999999999 AA, multipole_radius_free =              5.019602836301480 AA.
  | Species        2: outer_partition_radius set to              5.019602836301480 AA .
  | Species        3: Confinement radius =              4.999999999999999 AA, multipole_radius_free =              5.048384829883283 AA.
  | Species        3: outer_partition_radius set to              5.048384829883283 AA .
  | Species        4: Confinement radius =              4.999999999999999 AA, multipole_radius_free =              5.043624274424571 AA.
  | Species        4: outer_partition_radius set to              5.043624274424571 AA .
  | The sparse table of interatomic distances needs       5117.10 kbyte instead of     18313.35 kbyte of memory.
  | Net number of integration points:   431624
  | of which are non-zero points    :   343331
  | Numerical average free-atom electrostatic potential    :     -8.12787730 eV
  Renormalizing the initial density to the exact electron count on the 3D integration grid.
  | Initial density: Formal number of electrons (from input files) :     320.0000000000
  | Integrated number of electrons on 3D grid     :     319.9970159676
  | Charge integration error                      :      -0.0029840324
  | Normalization factor for density and gradient :       1.0000093252
  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
  | Maximal number of non-zero basis functions:      488 in task     0
  | Maximal number of non-zero basis functions:      521 in task     1
  | Maximal number of non-zero basis functions:      483 in task     2
  | Maximal number of non-zero basis functions:      456 in task     3
  | Maximal number of non-zero basis functions:      468 in task     4
  | Maximal number of non-zero basis functions:      499 in task     5
  | Maximal number of non-zero basis functions:      458 in task     6
  | Maximal number of non-zero basis functions:      457 in task     7
  | Maximal number of non-zero basis functions:      459 in task     8
  | Maximal number of non-zero basis functions:      510 in task     9
  | Maximal number of non-zero basis functions:      474 in task    10
  | Maximal number of non-zero basis functions:      440 in task    11
  | Maximal number of non-zero basis functions:      454 in task    12
  | Maximal number of non-zero basis functions:      443 in task    13
  | Maximal number of non-zero basis functions:      450 in task    14
  | Maximal number of non-zero basis functions:      477 in task    15
  | Maximal number of non-zero basis functions:      428 in task    16
  | Maximal number of non-zero basis functions:      453 in task    17
  | Maximal number of non-zero basis functions:      490 in task    18
  | Maximal number of non-zero basis functions:      487 in task    19
  | Maximal number of non-zero basis functions:      471 in task    20
  | Maximal number of non-zero basis functions:      452 in task    21
  | Maximal number of non-zero basis functions:      464 in task    22
  | Maximal number of non-zero basis functions:      434 in task    23
  | Maximal number of non-zero basis functions:      486 in task    24
  | Maximal number of non-zero basis functions:      456 in task    25
  | Maximal number of non-zero basis functions:      453 in task    26
  | Maximal number of non-zero basis functions:      455 in task    27
  | Maximal number of non-zero basis functions:      442 in task    28
  | Maximal number of non-zero basis functions:      456 in task    29
  | Maximal number of non-zero basis functions:      456 in task    30
  | Maximal number of non-zero basis functions:      488 in task    31
  | Maximal number of non-zero basis functions:      499 in task    32
  | Maximal number of non-zero basis functions:      448 in task    33
  | Maximal number of non-zero basis functions:      478 in task    34
  | Maximal number of non-zero basis functions:      451 in task    35
  | Maximal number of non-zero basis functions:      438 in task    36
  | Maximal number of non-zero basis functions:      475 in task    37
  | Maximal number of non-zero basis functions:      477 in task    38
  | Maximal number of non-zero basis functions:      454 in task    39
  | Maximal number of non-zero basis functions:      469 in task    40
  | Maximal number of non-zero basis functions:      464 in task    41
  | Maximal number of non-zero basis functions:      476 in task    42
  | Maximal number of non-zero basis functions:      432 in task    43
  | Maximal number of non-zero basis functions:      479 in task    44
  | Maximal number of non-zero basis functions:      475 in task    45
  | Maximal number of non-zero basis functions:      465 in task    46
  | Maximal number of non-zero basis functions:      449 in task    47
  | Maximal number of non-zero basis functions:      455 in task    48
  | Maximal number of non-zero basis functions:      454 in task    49
  | Maximal number of non-zero basis functions:      444 in task    50
  | Maximal number of non-zero basis functions:      448 in task    51
  | Maximal number of non-zero basis functions:      450 in task    52
  | Maximal number of non-zero basis functions:      449 in task    53
  | Maximal number of non-zero basis functions:      461 in task    54
  | Maximal number of non-zero basis functions:      437 in task    55
  | Maximal number of non-zero basis functions:      442 in task    56
  | Maximal number of non-zero basis functions:      435 in task    57
  | Maximal number of non-zero basis functions:      448 in task    58
  | Maximal number of non-zero basis functions:      451 in task    59
  | Maximal number of non-zero basis functions:      470 in task    60
  | Maximal number of non-zero basis functions:      469 in task    61
  | Maximal number of non-zero basis functions:      473 in task    62
  | Maximal number of non-zero basis functions:      448 in task    63
  | Maximal number of non-zero basis functions:      485 in task    64
  | Maximal number of non-zero basis functions:      454 in task    65
  | Maximal number of non-zero basis functions:      451 in task    66
  | Maximal number of non-zero basis functions:      468 in task    67
  | Maximal number of non-zero basis functions:      472 in task    68
  | Maximal number of non-zero basis functions:      481 in task    69
  | Maximal number of non-zero basis functions:      496 in task    70
  | Maximal number of non-zero basis functions:      459 in task    71
  | Maximal number of non-zero basis functions:      477 in task    72
  | Maximal number of non-zero basis functions:      440 in task    73
  | Maximal number of non-zero basis functions:      449 in task    74
  | Maximal number of non-zero basis functions:      468 in task    75
  | Maximal number of non-zero basis functions:      463 in task    76
  | Maximal number of non-zero basis functions:      466 in task    77
  | Maximal number of non-zero basis functions:      453 in task    78
  | Maximal number of non-zero basis functions:      473 in task    79
  | Maximal number of non-zero basis functions:      484 in task    80
  | Maximal number of non-zero basis functions:      462 in task    81
  | Maximal number of non-zero basis functions:      442 in task    82
  | Maximal number of non-zero basis functions:      449 in task    83
  | Maximal number of non-zero basis functions:      465 in task    84
  | Maximal number of non-zero basis functions:      464 in task    85
  | Maximal number of non-zero basis functions:      492 in task    86
  | Maximal number of non-zero basis functions:      479 in task    87
  | Maximal number of non-zero basis functions:      465 in task    88
  | Maximal number of non-zero basis functions:      482 in task    89
  | Maximal number of non-zero basis functions:      459 in task    90
  | Maximal number of non-zero basis functions:      451 in task    91
  | Maximal number of non-zero basis functions:      462 in task    92
  | Maximal number of non-zero basis functions:      487 in task    93
  | Maximal number of non-zero basis functions:      442 in task    94
  | Maximal number of non-zero basis functions:      451 in task    95
  | Maximal number of non-zero basis functions:      448 in task    96
  | Maximal number of non-zero basis functions:      476 in task    97
  | Maximal number of non-zero basis functions:      449 in task    98
  | Maximal number of non-zero basis functions:      453 in task    99
  | Maximal number of non-zero basis functions:      462 in task   100
  | Maximal number of non-zero basis functions:      448 in task   101
  | Maximal number of non-zero basis functions:      471 in task   102
  | Maximal number of non-zero basis functions:      472 in task   103
  | Maximal number of non-zero basis functions:      454 in task   104
  | Maximal number of non-zero basis functions:      467 in task   105
  | Maximal number of non-zero basis functions:      474 in task   106
  | Maximal number of non-zero basis functions:      459 in task   107
  | Maximal number of non-zero basis functions:      441 in task   108
  | Maximal number of non-zero basis functions:      461 in task   109
  | Maximal number of non-zero basis functions:      465 in task   110
  | Maximal number of non-zero basis functions:      468 in task   111
  | Maximal number of non-zero basis functions:      497 in task   112
  | Maximal number of non-zero basis functions:      430 in task   113
  | Maximal number of non-zero basis functions:      462 in task   114
  | Maximal number of non-zero basis functions:      465 in task   115
  | Maximal number of non-zero basis functions:      464 in task   116
  | Maximal number of non-zero basis functions:      478 in task   117
  | Maximal number of non-zero basis functions:      466 in task   118
  | Maximal number of non-zero basis functions:      489 in task   119
  | Maximal number of non-zero basis functions:      477 in task   120
  | Maximal number of non-zero basis functions:      463 in task   121
  | Maximal number of non-zero basis functions:      478 in task   122
  | Maximal number of non-zero basis functions:      457 in task   123
  | Maximal number of non-zero basis functions:      481 in task   124
  | Maximal number of non-zero basis functions:      481 in task   125
  | Maximal number of non-zero basis functions:      460 in task   126
  | Maximal number of non-zero basis functions:      468 in task   127
  | Maximal number of non-zero basis functions:      478 in task   128
  | Maximal number of non-zero basis functions:      478 in task   129
  | Maximal number of non-zero basis functions:      471 in task   130
  | Maximal number of non-zero basis functions:      430 in task   131
  | Maximal number of non-zero basis functions:      466 in task   132
  | Maximal number of non-zero basis functions:      477 in task   133
  | Maximal number of non-zero basis functions:      499 in task   134
  | Maximal number of non-zero basis functions:      471 in task   135
  | Maximal number of non-zero basis functions:      500 in task   136
  | Maximal number of non-zero basis functions:      476 in task   137
  | Maximal number of non-zero basis functions:      484 in task   138
  | Maximal number of non-zero basis functions:      534 in task   139
  | Maximal number of non-zero basis functions:      535 in task   140
  | Maximal number of non-zero basis functions:      488 in task   141
  | Maximal number of non-zero basis functions:      443 in task   142
  | Maximal number of non-zero basis functions:      468 in task   143
  | Maximal number of non-zero basis functions:      461 in task   144
  | Maximal number of non-zero basis functions:      467 in task   145
  | Maximal number of non-zero basis functions:      447 in task   146
  | Maximal number of non-zero basis functions:      468 in task   147
  | Maximal number of non-zero basis functions:      477 in task   148
  | Maximal number of non-zero basis functions:      455 in task   149
  | Maximal number of non-zero basis functions:      483 in task   150
  | Maximal number of non-zero basis functions:      514 in task   151
  | Maximal number of non-zero basis functions:      462 in task   152
  | Maximal number of non-zero basis functions:      449 in task   153
  | Maximal number of non-zero basis functions:      466 in task   154
  | Maximal number of non-zero basis functions:      465 in task   155
  | Maximal number of non-zero basis functions:      463 in task   156
  | Maximal number of non-zero basis functions:      477 in task   157
  | Maximal number of non-zero basis functions:      450 in task   158
  | Maximal number of non-zero basis functions:      425 in task   159
  | Maximal number of non-zero basis functions:      464 in task   160
  | Maximal number of non-zero basis functions:      447 in task   161
  | Maximal number of non-zero basis functions:      435 in task   162
  | Maximal number of non-zero basis functions:      433 in task   163
  | Maximal number of non-zero basis functions:      466 in task   164
  | Maximal number of non-zero basis functions:      456 in task   165
  | Maximal number of non-zero basis functions:      463 in task   166
  | Maximal number of non-zero basis functions:      444 in task   167
  | Maximal number of non-zero basis functions:      461 in task   168
  | Maximal number of non-zero basis functions:      455 in task   169
  | Maximal number of non-zero basis functions:      451 in task   170
  | Maximal number of non-zero basis functions:      470 in task   171
  | Maximal number of non-zero basis functions:      490 in task   172
  | Maximal number of non-zero basis functions:      473 in task   173
  | Maximal number of non-zero basis functions:      483 in task   174
  | Maximal number of non-zero basis functions:      441 in task   175
  | Maximal number of non-zero basis functions:      439 in task   176
  | Maximal number of non-zero basis functions:      460 in task   177
  | Maximal number of non-zero basis functions:      464 in task   178
  | Maximal number of non-zero basis functions:      478 in task   179
  | Maximal number of non-zero basis functions:      476 in task   180
  | Maximal number of non-zero basis functions:      447 in task   181
  | Maximal number of non-zero basis functions:      473 in task   182
  | Maximal number of non-zero basis functions:      464 in task   183
  | Maximal number of non-zero basis functions:      435 in task   184
  | Maximal number of non-zero basis functions:      456 in task   185
  | Maximal number of non-zero basis functions:      499 in task   186
  | Maximal number of non-zero basis functions:      463 in task   187
  | Maximal number of non-zero basis functions:      485 in task   188
  | Maximal number of non-zero basis functions:      476 in task   189
  | Maximal number of non-zero basis functions:      436 in task   190
  | Maximal number of non-zero basis functions:      450 in task   191
  | Maximal number of non-zero basis functions:      461 in task   192
  | Maximal number of non-zero basis functions:      475 in task   193
  | Maximal number of non-zero basis functions:      456 in task   194
  | Maximal number of non-zero basis functions:      470 in task   195
  | Maximal number of non-zero basis functions:      474 in task   196
  | Maximal number of non-zero basis functions:      460 in task   197
  | Maximal number of non-zero basis functions:      467 in task   198
  | Maximal number of non-zero basis functions:      482 in task   199
  | Maximal number of non-zero basis functions:      481 in task   200
  | Maximal number of non-zero basis functions:      462 in task   201
  | Maximal number of non-zero basis functions:      475 in task   202
  | Maximal number of non-zero basis functions:      466 in task   203
  | Maximal number of non-zero basis functions:      436 in task   204
  | Maximal number of non-zero basis functions:      436 in task   205
  | Maximal number of non-zero basis functions:      480 in task   206
  | Maximal number of non-zero basis functions:      427 in task   207
  | Maximal number of non-zero basis functions:      458 in task   208
  | Maximal number of non-zero basis functions:      453 in task   209
  | Maximal number of non-zero basis functions:      443 in task   210
  | Maximal number of non-zero basis functions:      485 in task   211
  | Maximal number of non-zero basis functions:      467 in task   212
  | Maximal number of non-zero basis functions:      453 in task   213
  | Maximal number of non-zero basis functions:      445 in task   214
  | Maximal number of non-zero basis functions:      440 in task   215
  | Maximal number of non-zero basis functions:      468 in task   216
  | Maximal number of non-zero basis functions:      450 in task   217
  | Maximal number of non-zero basis functions:      453 in task   218
  | Maximal number of non-zero basis functions:      429 in task   219
  | Maximal number of non-zero basis functions:      487 in task   220
  | Maximal number of non-zero basis functions:      471 in task   221
  | Maximal number of non-zero basis functions:      464 in task   222
  | Maximal number of non-zero basis functions:      459 in task   223
  | Maximal number of non-zero basis functions:      452 in task   224
  | Maximal number of non-zero basis functions:      471 in task   225
  | Maximal number of non-zero basis functions:      463 in task   226
  | Maximal number of non-zero basis functions:      434 in task   227
  | Maximal number of non-zero basis functions:      455 in task   228
  | Maximal number of non-zero basis functions:      457 in task   229
  | Maximal number of non-zero basis functions:      458 in task   230
  | Maximal number of non-zero basis functions:      465 in task   231
  | Maximal number of non-zero basis functions:      476 in task   232
  | Maximal number of non-zero basis functions:      453 in task   233
  | Maximal number of non-zero basis functions:      514 in task   234
  | Maximal number of non-zero basis functions:      471 in task   235
  | Maximal number of non-zero basis functions:      460 in task   236
  | Maximal number of non-zero basis functions:      463 in task   237
  | Maximal number of non-zero basis functions:      494 in task   238
  | Maximal number of non-zero basis functions:      449 in task   239
  | Maximal number of non-zero basis functions:      440 in task   240
  | Maximal number of non-zero basis functions:      449 in task   241
  | Maximal number of non-zero basis functions:      465 in task   242
  | Maximal number of non-zero basis functions:      449 in task   243
  | Maximal number of non-zero basis functions:      451 in task   244
  | Maximal number of non-zero basis functions:      454 in task   245
  | Maximal number of non-zero basis functions:      455 in task   246
  | Maximal number of non-zero basis functions:      440 in task   247
  | Maximal number of non-zero basis functions:      458 in task   248
  | Maximal number of non-zero basis functions:      463 in task   249
  | Maximal number of non-zero basis functions:      457 in task   250
  | Maximal number of non-zero basis functions:      450 in task   251
  | Maximal number of non-zero basis functions:      490 in task   252
  | Maximal number of non-zero basis functions:      479 in task   253
  | Maximal number of non-zero basis functions:      469 in task   254
  | Maximal number of non-zero basis functions:      444 in task   255
  | Maximal number of non-zero basis functions:      504 in task   256
  | Maximal number of non-zero basis functions:      453 in task   257
  | Maximal number of non-zero basis functions:      443 in task   258
  | Maximal number of non-zero basis functions:      446 in task   259
  | Maximal number of non-zero basis functions:      462 in task   260
  | Maximal number of non-zero basis functions:      463 in task   261
  | Maximal number of non-zero basis functions:      440 in task   262
  | Maximal number of non-zero basis functions:      450 in task   263
  | Maximal number of non-zero basis functions:      452 in task   264
  | Maximal number of non-zero basis functions:      473 in task   265
  | Maximal number of non-zero basis functions:      465 in task   266
  | Maximal number of non-zero basis functions:      481 in task   267
  | Maximal number of non-zero basis functions:      452 in task   268
  | Maximal number of non-zero basis functions:      473 in task   269
  | Maximal number of non-zero basis functions:      462 in task   270
  | Maximal number of non-zero basis functions:      459 in task   271
  | Maximal number of non-zero basis functions:      461 in task   272
  | Maximal number of non-zero basis functions:      445 in task   273
  | Maximal number of non-zero basis functions:      473 in task   274
  | Maximal number of non-zero basis functions:      458 in task   275
  | Maximal number of non-zero basis functions:      480 in task   276
  | Maximal number of non-zero basis functions:      496 in task   277
  | Maximal number of non-zero basis functions:      493 in task   278
  | Maximal number of non-zero basis functions:      501 in task   279
  | Maximal number of non-zero basis functions:      502 in task   280
  | Maximal number of non-zero basis functions:      445 in task   281
  | Maximal number of non-zero basis functions:      486 in task   282
  | Maximal number of non-zero basis functions:      474 in task   283
  | Maximal number of non-zero basis functions:      459 in task   284
  | Maximal number of non-zero basis functions:      467 in task   285
  | Maximal number of non-zero basis functions:      449 in task   286
  | Maximal number of non-zero basis functions:      494 in task   287
  | Maximal number of non-zero basis functions:      466 in task   288
  | Maximal number of non-zero basis functions:      474 in task   289
  | Maximal number of non-zero basis functions:      426 in task   290
  | Maximal number of non-zero basis functions:      464 in task   291
  | Maximal number of non-zero basis functions:      436 in task   292
  | Maximal number of non-zero basis functions:      467 in task   293
  | Maximal number of non-zero basis functions:      447 in task   294
  | Maximal number of non-zero basis functions:      453 in task   295
  | Maximal number of non-zero basis functions:      447 in task   296
  | Maximal number of non-zero basis functions:      460 in task   297
  | Maximal number of non-zero basis functions:      469 in task   298
  | Maximal number of non-zero basis functions:      472 in task   299
  | Maximal number of non-zero basis functions:      434 in task   300
  | Maximal number of non-zero basis functions:      475 in task   301
  | Maximal number of non-zero basis functions:      462 in task   302
  | Maximal number of non-zero basis functions:      427 in task   303
  | Maximal number of non-zero basis functions:      450 in task   304
  | Maximal number of non-zero basis functions:      440 in task   305
  | Maximal number of non-zero basis functions:      470 in task   306
  | Maximal number of non-zero basis functions:      456 in task   307
  | Maximal number of non-zero basis functions:      438 in task   308
  | Maximal number of non-zero basis functions:      468 in task   309
  | Maximal number of non-zero basis functions:      459 in task   310
  | Maximal number of non-zero basis functions:      454 in task   311
  | Maximal number of non-zero basis functions:      451 in task   312
  | Maximal number of non-zero basis functions:      462 in task   313
  | Maximal number of non-zero basis functions:      466 in task   314
  | Maximal number of non-zero basis functions:      465 in task   315
  | Maximal number of non-zero basis functions:      472 in task   316
  | Maximal number of non-zero basis functions:      451 in task   317
  | Maximal number of non-zero basis functions:      496 in task   318
  | Maximal number of non-zero basis functions:      484 in task   319
  | Maximal number of non-zero basis functions:      462 in task   320
  | Maximal number of non-zero basis functions:      474 in task   321
  | Maximal number of non-zero basis functions:      456 in task   322
  | Maximal number of non-zero basis functions:      462 in task   323
  | Maximal number of non-zero basis functions:      504 in task   324
  | Maximal number of non-zero basis functions:      484 in task   325
  | Maximal number of non-zero basis functions:      506 in task   326
  | Maximal number of non-zero basis functions:      460 in task   327
  | Maximal number of non-zero basis functions:      463 in task   328
  | Maximal number of non-zero basis functions:      484 in task   329
  | Maximal number of non-zero basis functions:      487 in task   330
  | Maximal number of non-zero basis functions:      454 in task   331
  | Maximal number of non-zero basis functions:      479 in task   332
  | Maximal number of non-zero basis functions:      456 in task   333
  | Maximal number of non-zero basis functions:      497 in task   334
  | Maximal number of non-zero basis functions:      441 in task   335
  | Maximal number of non-zero basis functions:      456 in task   336
  | Maximal number of non-zero basis functions:      480 in task   337
  | Maximal number of non-zero basis functions:      465 in task   338
  | Maximal number of non-zero basis functions:      458 in task   339
  | Maximal number of non-zero basis functions:      460 in task   340
  | Maximal number of non-zero basis functions:      439 in task   341
  | Maximal number of non-zero basis functions:      492 in task   342
  | Maximal number of non-zero basis functions:      442 in task   343
  | Maximal number of non-zero basis functions:      472 in task   344
  | Maximal number of non-zero basis functions:      495 in task   345
  | Maximal number of non-zero basis functions:      464 in task   346
  | Maximal number of non-zero basis functions:      465 in task   347
  | Maximal number of non-zero basis functions:      473 in task   348
  | Maximal number of non-zero basis functions:      441 in task   349
  | Maximal number of non-zero basis functions:      465 in task   350
  | Maximal number of non-zero basis functions:      476 in task   351
  | Maximal number of non-zero basis functions:      439 in task   352
  | Maximal number of non-zero basis functions:      468 in task   353
  | Maximal number of non-zero basis functions:      463 in task   354
  | Maximal number of non-zero basis functions:      475 in task   355
  | Maximal number of non-zero basis functions:      465 in task   356
  | Maximal number of non-zero basis functions:      486 in task   357
  | Maximal number of non-zero basis functions:      476 in task   358
  | Maximal number of non-zero basis functions:      487 in task   359
  | Maximal number of non-zero basis functions:      484 in task   360
  | Maximal number of non-zero basis functions:      471 in task   361
  | Maximal number of non-zero basis functions:      447 in task   362
  | Maximal number of non-zero basis functions:      481 in task   363
  | Maximal number of non-zero basis functions:      442 in task   364
  | Maximal number of non-zero basis functions:      478 in task   365
  | Maximal number of non-zero basis functions:      485 in task   366
  | Maximal number of non-zero basis functions:      468 in task   367
  | Maximal number of non-zero basis functions:      458 in task   368
  | Maximal number of non-zero basis functions:      461 in task   369
  | Maximal number of non-zero basis functions:      453 in task   370
  | Maximal number of non-zero basis functions:      487 in task   371
  | Maximal number of non-zero basis functions:      445 in task   372
  | Maximal number of non-zero basis functions:      442 in task   373
  | Maximal number of non-zero basis functions:      449 in task   374
  | Maximal number of non-zero basis functions:      458 in task   375
  | Maximal number of non-zero basis functions:      472 in task   376
  | Maximal number of non-zero basis functions:      458 in task   377
  | Maximal number of non-zero basis functions:      458 in task   378
  | Maximal number of non-zero basis functions:      465 in task   379
  | Maximal number of non-zero basis functions:      497 in task   380
  | Maximal number of non-zero basis functions:      469 in task   381
  | Maximal number of non-zero basis functions:      463 in task   382
  | Maximal number of non-zero basis functions:      459 in task   383
  | Maximal number of non-zero basis functions:      429 in task   384
  | Maximal number of non-zero basis functions:      434 in task   385
  | Maximal number of non-zero basis functions:      443 in task   386
  | Maximal number of non-zero basis functions:      444 in task   387
  | Maximal number of non-zero basis functions:      455 in task   388
  | Maximal number of non-zero basis functions:      471 in task   389
  | Maximal number of non-zero basis functions:      459 in task   390
  | Maximal number of non-zero basis functions:      492 in task   391
  | Maximal number of non-zero basis functions:      433 in task   392
  | Maximal number of non-zero basis functions:      470 in task   393
  | Maximal number of non-zero basis functions:      453 in task   394
  | Maximal number of non-zero basis functions:      470 in task   395
  | Maximal number of non-zero basis functions:      482 in task   396
  | Maximal number of non-zero basis functions:      466 in task   397
  | Maximal number of non-zero basis functions:      470 in task   398
  | Maximal number of non-zero basis functions:      483 in task   399
  | Maximal number of non-zero basis functions:      435 in task   400
  | Maximal number of non-zero basis functions:      450 in task   401
  | Maximal number of non-zero basis functions:      469 in task   402
  | Maximal number of non-zero basis functions:      450 in task   403
  | Maximal number of non-zero basis functions:      470 in task   404
  | Maximal number of non-zero basis functions:      475 in task   405
  | Maximal number of non-zero basis functions:      475 in task   406
  | Maximal number of non-zero basis functions:      472 in task   407
  | Maximal number of non-zero basis functions:      454 in task   408
  | Maximal number of non-zero basis functions:      458 in task   409
  | Maximal number of non-zero basis functions:      463 in task   410
  | Maximal number of non-zero basis functions:      459 in task   411
  | Maximal number of non-zero basis functions:      459 in task   412
  | Maximal number of non-zero basis functions:      473 in task   413
  | Maximal number of non-zero basis functions:      463 in task   414
  | Maximal number of non-zero basis functions:      442 in task   415
  | Maximal number of non-zero basis functions:      437 in task   416
  | Maximal number of non-zero basis functions:      453 in task   417
  | Maximal number of non-zero basis functions:      467 in task   418
  | Maximal number of non-zero basis functions:      441 in task   419
  | Maximal number of non-zero basis functions:      486 in task   420
  | Maximal number of non-zero basis functions:      451 in task   421
  | Maximal number of non-zero basis functions:      494 in task   422
  | Maximal number of non-zero basis functions:      445 in task   423
  | Maximal number of non-zero basis functions:      460 in task   424
  | Maximal number of non-zero basis functions:      431 in task   425
  | Maximal number of non-zero basis functions:      462 in task   426
  | Maximal number of non-zero basis functions:      464 in task   427
  | Maximal number of non-zero basis functions:      450 in task   428
  | Maximal number of non-zero basis functions:      448 in task   429
  | Maximal number of non-zero basis functions:      454 in task   430
  | Maximal number of non-zero basis functions:      446 in task   431
  | Maximal number of non-zero basis functions:      463 in task   432
  | Maximal number of non-zero basis functions:      446 in task   433
  | Maximal number of non-zero basis functions:      461 in task   434
  | Maximal number of non-zero basis functions:      472 in task   435
  | Maximal number of non-zero basis functions:      479 in task   436
  | Maximal number of non-zero basis functions:      480 in task   437
  | Maximal number of non-zero basis functions:      493 in task   438
  | Maximal number of non-zero basis functions:      478 in task   439
  | Maximal number of non-zero basis functions:      452 in task   440
  | Maximal number of non-zero basis functions:      460 in task   441
  | Maximal number of non-zero basis functions:      447 in task   442
  | Maximal number of non-zero basis functions:      485 in task   443
  | Maximal number of non-zero basis functions:      450 in task   444
  | Maximal number of non-zero basis functions:      471 in task   445
  | Maximal number of non-zero basis functions:      469 in task   446
  | Maximal number of non-zero basis functions:      422 in task   447
  | Maximal number of non-zero basis functions:      481 in task   448
  | Maximal number of non-zero basis functions:      457 in task   449
  | Maximal number of non-zero basis functions:      451 in task   450
  | Maximal number of non-zero basis functions:      472 in task   451
  | Maximal number of non-zero basis functions:      449 in task   452
  | Maximal number of non-zero basis functions:      462 in task   453
  | Maximal number of non-zero basis functions:      439 in task   454
  | Maximal number of non-zero basis functions:      442 in task   455
  | Maximal number of non-zero basis functions:      485 in task   456
  | Maximal number of non-zero basis functions:      448 in task   457
  | Maximal number of non-zero basis functions:      486 in task   458
  | Maximal number of non-zero basis functions:      431 in task   459
  | Maximal number of non-zero basis functions:      448 in task   460
  | Maximal number of non-zero basis functions:      474 in task   461
  | Maximal number of non-zero basis functions:      461 in task   462
  | Maximal number of non-zero basis functions:      435 in task   463
  | Maximal number of non-zero basis functions:      464 in task   464
  | Maximal number of non-zero basis functions:      455 in task   465
  | Maximal number of non-zero basis functions:      479 in task   466
  | Maximal number of non-zero basis functions:      437 in task   467
  | Maximal number of non-zero basis functions:      486 in task   468
  | Maximal number of non-zero basis functions:      430 in task   469
  | Maximal number of non-zero basis functions:      457 in task   470
  | Maximal number of non-zero basis functions:      464 in task   471
  | Maximal number of non-zero basis functions:      458 in task   472
  | Maximal number of non-zero basis functions:      473 in task   473
  | Maximal number of non-zero basis functions:      456 in task   474
  | Maximal number of non-zero basis functions:      441 in task   475
  | Maximal number of non-zero basis functions:      465 in task   476
  | Maximal number of non-zero basis functions:      455 in task   477
  | Maximal number of non-zero basis functions:      495 in task   478
  | Maximal number of non-zero basis functions:      477 in task   479
  Allocating        2.186 MB for KS_eigenvector
  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work      229.511 s, elapsed      244.701 s
  Integrating overlap matrix.
  Time summed over all CPUs for integration: real work       30.720 s, elapsed       36.978 s
  Decreasing sparse matrix size:
   Tolerance:  9.999999824516700E-014
   Hamiltonian matrix
  | Array has   935616 nonzero elements out of  1049585 elements
  | Sparsity factor is 0.109
   Overlap matrix
  | Array has   874915 nonzero elements out of  1049585 elements
  | Sparsity factor is 0.166
  New size of hamiltonian matrix:      935625
  Deallocating overlap matrix.

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
  Singularity check in k-point 1 (analysis for other k-points may follow below):

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -8.78295231 eV
  Writing Kohn-Sham eigenvalues.
  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000         -19.000049         -517.01763
      2       2.00000         -18.990259         -516.75123
      3       2.00000         -18.986422         -516.64684
      4       2.00000         -18.983959         -516.57982
      5       2.00000         -18.972602         -516.27078
      6       2.00000         -18.972257         -516.26137
      7       2.00000         -18.966492         -516.10450
      8       2.00000         -18.966016         -516.09154
      9       2.00000         -14.257508         -387.96652
     10       2.00000         -14.255317         -387.90690
     11       2.00000         -14.250262         -387.76936
     12       2.00000         -14.249602         -387.75140
     13       2.00000         -10.165610         -276.62031
     14       2.00000         -10.163024         -276.54995
     15       2.00000         -10.162987         -276.54895
     16       2.00000         -10.162164         -276.52655
     17       2.00000         -10.161730         -276.51474
     18       2.00000         -10.159038         -276.44150
     19       2.00000         -10.158646         -276.43083
     20       2.00000         -10.158247         -276.41995
     21       2.00000         -10.158101         -276.41599
     22       2.00000         -10.157058         -276.38760
     23       2.00000         -10.156798         -276.38052
     24       2.00000         -10.155190         -276.33679
     25       2.00000         -10.154393         -276.31510
     26       2.00000         -10.153916         -276.30211
     27       2.00000         -10.153674         -276.29552
     28       2.00000         -10.149678         -276.18679
     29       2.00000         -10.148216         -276.14701
     30       2.00000         -10.147162         -276.11832
     31       2.00000         -10.145925         -276.08466
     32       2.00000         -10.145819         -276.08178
     33       2.00000         -10.144029         -276.03307
     34       2.00000         -10.143907         -276.02976
     35       2.00000         -10.143423         -276.01658
     36       2.00000         -10.139206         -275.90182
     37       2.00000         -10.135219         -275.79334
     38       2.00000         -10.132634         -275.72299
     39       2.00000         -10.131872         -275.70227
     40       2.00000         -10.131225         -275.68466
     41       2.00000         -10.131141         -275.68238
     42       2.00000         -10.125998         -275.54242
     43       2.00000         -10.124244         -275.49470
     44       2.00000         -10.120752         -275.39968
     45       2.00000          -1.134626          -30.87474
     46       2.00000          -1.122316          -30.53976
     47       2.00000          -1.121388          -30.51451
     48       2.00000          -1.111332          -30.24087
     49       2.00000          -1.108881          -30.17419
     50       2.00000          -1.104180          -30.04625
     51       2.00000          -1.102227          -29.99313
     52       2.00000          -1.095981          -29.82316
     53       2.00000          -1.022546          -27.82490
     54       2.00000          -1.019379          -27.73871
     55       2.00000          -1.016864          -27.67028
     56       2.00000          -1.011920          -27.53576
     57       2.00000          -0.964192          -26.23699
     58       2.00000          -0.963083          -26.20682
     59       2.00000          -0.956257          -26.02107
     60       2.00000          -0.954108          -25.96260
     61       2.00000          -0.885926          -24.10726
     62       2.00000          -0.883280          -24.03528
     63       2.00000          -0.869437          -23.65859
     64       2.00000          -0.868814          -23.64162
     65       2.00000          -0.860410          -23.41294
     66       2.00000          -0.859668          -23.39274
     67       2.00000          -0.856356          -23.30264
     68       2.00000          -0.853295          -23.21933
     69       2.00000          -0.827603          -22.52022
     70       2.00000          -0.826682          -22.49516
     71       2.00000          -0.824096          -22.42480
     72       2.00000          -0.819892          -22.31041
     73       2.00000          -0.754654          -20.53517
     74       2.00000          -0.751815          -20.45793
     75       2.00000          -0.748722          -20.37376
     76       2.00000          -0.742775          -20.21193
     77       2.00000          -0.738720          -20.10160
     78       2.00000          -0.737328          -20.06372
     79       2.00000          -0.719993          -19.59201
     80       2.00000          -0.718053          -19.53920
     81       2.00000          -0.698944          -19.01922
     82       2.00000          -0.696614          -18.95582
     83       2.00000          -0.690369          -18.78589
     84       2.00000          -0.687519          -18.70835
     85       2.00000          -0.671424          -18.27036
     86       2.00000          -0.667288          -18.15784
     87       2.00000          -0.657806          -17.89980
     88       2.00000          -0.651660          -17.73258
     89       2.00000          -0.647694          -17.62466
     90       2.00000          -0.640255          -17.42223
     91       2.00000          -0.629700          -17.13501
     92       2.00000          -0.624365          -16.98982
     93       2.00000          -0.618587          -16.83261
     94       2.00000          -0.615970          -16.76140
     95       2.00000          -0.609428          -16.58337
     96       2.00000          -0.608180          -16.54943
     97       2.00000          -0.595558          -16.20596
     98       2.00000          -0.594414          -16.17482
     99       2.00000          -0.589037          -16.02851
    100       2.00000          -0.585805          -15.94057
    101       2.00000          -0.581881          -15.83378
    102       2.00000          -0.577402          -15.71189
    103       2.00000          -0.575080          -15.64872
    104       2.00000          -0.571876          -15.56155
    105       2.00000          -0.571249          -15.54447
    106       2.00000          -0.567200          -15.43430
    107       2.00000          -0.565330          -15.38342
    108       2.00000          -0.563119          -15.32325
    109       2.00000          -0.561166          -15.27009
    110       2.00000          -0.554412          -15.08631
    111       2.00000          -0.552828          -15.04323
    112       2.00000          -0.547927          -14.90986
    113       2.00000          -0.546230          -14.86366
    114       2.00000          -0.544102          -14.80577
    115       2.00000          -0.542015          -14.74899
    116       2.00000          -0.539914          -14.69180
    117       2.00000          -0.538531          -14.65417
    118       2.00000          -0.537777          -14.63366
    119       2.00000          -0.536041          -14.58641
    120       2.00000          -0.531694          -14.46813
    121       2.00000          -0.525429          -14.29765
    122       2.00000          -0.524211          -14.26450
    123       2.00000          -0.517975          -14.09483
    124       2.00000          -0.515601          -14.03022
    125       2.00000          -0.513904          -13.98405
    126       2.00000          -0.511048          -13.90633
    127       2.00000          -0.507527          -13.81051
    128       2.00000          -0.504324          -13.72335
    129       2.00000          -0.502300          -13.66828
    130       2.00000          -0.499330          -13.58746
    131       2.00000          -0.496180          -13.50176
    132       2.00000          -0.489499          -13.31996
    133       2.00000          -0.488237          -13.28560
    134       2.00000          -0.486178          -13.22959
    135       2.00000          -0.484908          -13.19501
    136       2.00000          -0.475476          -12.93835
    137       2.00000          -0.474518          -12.91229
    138       2.00000          -0.471999          -12.84374
    139       2.00000          -0.461539          -12.55912
    140       2.00000          -0.460155          -12.52145
    141       2.00000          -0.455668          -12.39936
    142       2.00000          -0.451575          -12.28797
    143       2.00000          -0.443696          -12.07359
    144       2.00000          -0.442908          -12.05213
    145       2.00000          -0.413375          -11.24852
    146       2.00000          -0.412132          -11.21468
    147       2.00000          -0.405455          -11.03299
    148       2.00000          -0.404876          -11.01725
    149       2.00000          -0.404135          -10.99707
    150       2.00000          -0.402013          -10.93933
    151       2.00000          -0.401948          -10.93757
    152       2.00000          -0.400404          -10.89554
    153       2.00000          -0.398174          -10.83487
    154       2.00000          -0.395733          -10.76844
    155       2.00000          -0.388917          -10.58297
    156       2.00000          -0.387299          -10.53895
    157       2.00000          -0.345142           -9.39179
    158       2.00000          -0.343240           -9.34005
    159       2.00000          -0.335372           -9.12594
    160       2.00000          -0.332950           -9.06003
    161       0.00000          -0.210199           -5.71980
    162       0.00000          -0.207259           -5.63980
    163       0.00000          -0.203414           -5.53519
    164       0.00000          -0.197444           -5.37273
    165       0.00000          -0.191490           -5.21072
    166       0.00000          -0.188831           -5.13835
    167       0.00000          -0.187048           -5.08984
    168       0.00000          -0.184654           -5.02469
    169       0.00000          -0.149837           -4.07728
    170       0.00000          -0.148668           -4.04546
    171       0.00000          -0.144280           -3.92606
    172       0.00000          -0.141652           -3.85456
    173       0.00000          -0.106405           -2.89542
    174       0.00000          -0.094720           -2.57747
    175       0.00000          -0.084128           -2.28923
    176       0.00000          -0.076903           -2.09264
    177       0.00000          -0.070631           -1.92196
    178       0.00000          -0.062669           -1.70532
    179       0.00000          -0.060706           -1.65190
    180       0.00000          -0.058122           -1.58157
    181       0.00000          -0.054168           -1.47398
    182       0.00000          -0.050154           -1.36477
    183       0.00000          -0.044715           -1.21677
    184       0.00000          -0.038661           -1.05202
    185       0.00000          -0.034436           -0.93704
    186       0.00000          -0.033535           -0.91254
    187       0.00000          -0.029509           -0.80299
    188       0.00000          -0.024528           -0.66743
    189       0.00000          -0.021356           -0.58111
    190       0.00000          -0.011008           -0.29954
    191       0.00000          -0.008136           -0.22139
    192       0.00000          -0.006657           -0.18115
    193       0.00000          -0.005393           -0.14676
    194       0.00000          -0.001490           -0.04053
    195       0.00000           0.002902            0.07896
    196       0.00000           0.005234            0.14242
    197       0.00000           0.010646            0.28969
    198       0.00000           0.012629            0.34366
    199       0.00000           0.016822            0.45776
    200       0.00000           0.020890            0.56845
    201       0.00000           0.021862            0.59490
    202       0.00000           0.025066            0.68208
    203       0.00000           0.029335            0.79823
    204       0.00000           0.033456            0.91039
    205       0.00000           0.035261            0.95951
    206       0.00000           0.038640            1.05144
    207       0.00000           0.042154            1.14708
    208       0.00000           0.047982            1.30565
    209       0.00000           0.053774            1.46327
    210       0.00000           0.058553            1.59330
    211       0.00000           0.059588            1.62147
    212       0.00000           0.063980            1.74098
    213       0.00000           0.068840            1.87324
    214       0.00000           0.071430            1.94372
    215       0.00000           0.075897            2.06527
    216       0.00000           0.079072            2.15165
    217       0.00000           0.079660            2.16767
    218       0.00000           0.084230            2.29200
    219       0.00000           0.086683            2.35877
    220       0.00000           0.091205            2.48182
    221       0.00000           0.096227            2.61846
    222       0.00000           0.098671            2.68498
    223       0.00000           0.101903            2.77292
    224       0.00000           0.111106            3.02336
    225       0.00000           0.118094            3.21351
    226       0.00000           0.121762            3.31330
    227       0.00000           0.124362            3.38406
    228       0.00000           0.126746            3.44895
    229       0.00000           0.129753            3.53075
    230       0.00000           0.134627            3.66338
    231       0.00000           0.138523            3.76940
    232       0.00000           0.143192            3.89646
    233       0.00000           0.143893            3.91552
    234       0.00000           0.145594            3.96182
    235       0.00000           0.147718            4.01962
    236       0.00000           0.153006            4.16351
    237       0.00000           0.154515            4.20456
    238       0.00000           0.161881            4.40499
    239       0.00000           0.163137            4.43918
    240       0.00000           0.166892            4.54136
    241       0.00000           0.170217            4.63185
    242       0.00000           0.173511            4.72149
    243       0.00000           0.174280            4.74240
    244       0.00000           0.175699            4.78101
    245       0.00000           0.184661            5.02487
    246       0.00000           0.186036            5.06229
    247       0.00000           0.189975            5.16950
    248       0.00000           0.193605            5.26826
    249       0.00000           0.195568            5.32167
    250       0.00000           0.200433            5.45407
    251       0.00000           0.202341            5.50598
    252       0.00000           0.203945            5.54961
    253       0.00000           0.209019            5.68769
    254       0.00000           0.210954            5.74034
    255       0.00000           0.214387            5.83376
    256       0.00000           0.220001            5.98654
    257       0.00000           0.223507            6.08195
    258       0.00000           0.231791            6.30734
    259       0.00000           0.233989            6.36717
    260       0.00000           0.239302            6.51175
    261       0.00000           0.241963            6.58415
    262       0.00000           0.246306            6.70232
    263       0.00000           0.251907            6.85473
    264       0.00000           0.254971            6.93812
    265       0.00000           0.256905            6.99073
    266       0.00000           0.262480            7.14244
    267       0.00000           0.268584            7.30853
    268       0.00000           0.272573            7.41709
    269       0.00000           0.278542            7.57951
    270       0.00000           0.281217            7.65230
    271       0.00000           0.285217            7.76115
    272       0.00000           0.290345            7.90070
    273       0.00000           0.296025            8.05524
    274       0.00000           0.299556            8.15132
    275       0.00000           0.304424            8.28381
    276       0.00000           0.307943            8.37954
    277       0.00000           0.314073            8.54635
    278       0.00000           0.317733            8.64596
    279       0.00000           0.325855            8.86697
    280       0.00000           0.336064            9.14475
    281       0.00000           0.338592            9.21355
    282       0.00000           0.341327            9.28797
    283       0.00000           0.344301            9.36891
    284       0.00000           0.352272            9.58580
    285       0.00000           0.354781            9.65407
    286       0.00000           0.360328            9.80502
    287       0.00000           0.366985            9.98616
    288       0.00000           0.369029           10.04178
    289       0.00000           0.374200           10.18250
    290       0.00000           0.377997           10.28581
    291       0.00000           0.385679           10.49486
    292       0.00000           0.386658           10.52151
    293       0.00000           0.391999           10.66685
    294       0.00000           0.393479           10.70710
    295       0.00000           0.397422           10.81440
    296       0.00000           0.407119           11.07828
    297       0.00000           0.409720           11.14904
    298       0.00000           0.415540           11.30742
    299       0.00000           0.416795           11.34158
    300       0.00000           0.425412           11.57604
    301       0.00000           0.433199           11.78796
    302       0.00000           0.441122           12.00354
    303       0.00000           0.443519           12.06877
    304       0.00000           0.452621           12.31645
    305       0.00000           0.454327           12.36286
    306       0.00000           0.456529           12.42280
    307       0.00000           0.467803           12.72956
    308       0.00000           0.476084           12.95492
    309       0.00000           0.489280           13.31398
    310       0.00000           0.493340           13.42447
    311       0.00000           0.496580           13.51262
    312       0.00000           0.501827           13.65541
    313       0.00000           0.507609           13.81274
    314       0.00000           0.513967           13.98575
    315       0.00000           0.518333           14.10455
    316       0.00000           0.523699           14.25058
    317       0.00000           0.526803           14.33504
    318       0.00000           0.535654           14.57588
    319       0.00000           0.538867           14.66332
    320       0.00000           0.542955           14.77456
    321       0.00000           0.551232           14.99979
    322       0.00000           0.555446           15.11445
    323       0.00000           0.556878           15.15341
    324       0.00000           0.559899           15.23564
    325       0.00000           0.564141           15.35105
    326       0.00000           0.576358           15.68350
    327       0.00000           0.578279           15.73577
    328       0.00000           0.581121           15.81311
    329       0.00000           0.583596           15.88046
    330       0.00000           0.591635           16.09920
    331       0.00000           0.599846           16.32264
    332       0.00000           0.601554           16.36912
    333       0.00000           0.607532           16.53178
    334       0.00000           0.609803           16.59357
    335       0.00000           0.619228           16.85005
    336       0.00000           0.620590           16.88711
    337       0.00000           0.625116           17.01026
    338       0.00000           0.634424           17.26354
    339       0.00000           0.640573           17.43087
    340       0.00000           0.648548           17.64790
    341       0.00000           0.653410           17.78019
    342       0.00000           0.657171           17.88252
    343       0.00000           0.659958           17.95836
    344       0.00000           0.667478           18.16299
    345       0.00000           0.673558           18.32844
    346       0.00000           0.679418           18.48789
    347       0.00000           0.688796           18.74309
    348       0.00000           0.692715           18.84973
    349       0.00000           0.695851           18.93506
    350       0.00000           0.701092           19.07768
    351       0.00000           0.708404           19.27665
    352       0.00000           0.715275           19.46362
    353       0.00000           0.716666           19.50149
    354       0.00000           0.721344           19.62878
    355       0.00000           0.728669           19.82809
    356       0.00000           0.729364           19.84702
    357       0.00000           0.740054           20.13788
    358       0.00000           0.742226           20.19699
    359       0.00000           0.754373           20.52753
    360       0.00000           0.757736           20.61905

  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -9.05393214 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -5.78706096 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.26687118 eV between HOMO at k-point 2 and LUMO at k-point 4
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.31656594 eV for k_point 7 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  Calculating total energy contributions from superposition of free atom densities.

  Total energy components:
  | Sum of eigenvalues            :       -1216.58799885 Ha      -33105.04381487 eV
  | XC energy correction          :        -276.38843470 Ha       -7520.91196784 eV
  | XC potential correction       :         355.25341184 Ha        9666.93718453 eV
  | Free-atom electrostatic energy:        -924.00577154 Ha      -25143.47632955 eV
  | Hartree energy correction     :           0.00000000 Ha           0.00000000 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :       -2061.72879325 Ha      -56102.49492773 eV
  | Total energy, T -> 0          :       -2061.72879325 Ha      -56102.49492773 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -2061.72879325 Ha      -56102.49492773 eV

  Derived energy quantities:
  | Kinetic energy                :        2042.88173536 Ha       55589.64038895 eV
  | Electrostatic energy          :       -3828.22209391 Ha     -104171.22334884 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00000000 Ha           0.00000000 eV
  | Sum of eigenvalues per atom                           :        -413.81304769 eV
  | Total energy (T->0) per atom                          :        -701.28118660 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -701.28118660 eV
  Initialize hartree_potential_storage
  Max. number of atoms included in rho_multipole:           80

  End scf initialization - timings             :  max(cpu_time)    wall_clock(cpu1)
  | Time for scf. initialization               :        2.680 s           9.656 s
  | Boundary condition initialization          :        0.679 s           2.284 s
  | Integration                                :        0.418 s           1.640 s
  | Solution of K.-S. eqns.                    :        0.754 s           2.285 s
  | Grid partitioning                          :        0.437 s           0.829 s
  | Preloading free-atom quantities on grid    :        0.012 s           0.414 s
  | Free-atom superposition energy             :        0.033 s           0.032 s
  | Total energy evaluation                    :        0.004 s           0.188 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       13.117 MB (on task  56)
  |   Maximum:       13.158 MB (on task   0)
  |   Average:       13.136 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       29.132 MB (on task  56 after allocating temp_ham_ovlp)
  |   Maximum:       29.173 MB (on task   0 after allocating temp_ham_ovlp)
  |   Average:       29.151 MB
  | Largest tracked array allocation so far:
  |   Minimum:        8.008 MB (overlap_matrix on task   0)
  |   Maximum:        8.008 MB (overlap_matrix on task   0)
  |   Average:        8.008 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 :  0.60E-02 |  0.14E+01 |   0.30E+03 |  0.20E+02 |             . |        1.054 s |        3.026 s
  SCF    2 :  0.28E-01 |  0.98E+00 |   0.59E+03 |  0.17E+02 |             . |        0.888 s |        1.170 s
  SCF    3 :  0.39E-01 |  0.42E+00 |   0.12E+03 |  0.14E+01 |             . |        0.885 s |        0.878 s
  SCF    4 :  0.38E-01 |  0.11E+00 |   0.58E+01 |  0.87E-01 |             . |        0.873 s |        0.863 s
  SCF    5 :  0.34E-01 |  0.50E-01 |  -0.20E+02 |  0.39E-01 |             . |        0.873 s |        0.855 s
  SCF    6 :  0.30E-01 |  0.24E-01 |  -0.27E+01 |  0.61E-02 |             . |        0.869 s |        0.849 s
  SCF    7 :  0.26E-01 |  0.80E-02 |   0.28E+01 |  0.13E-02 |             . |        0.868 s |        0.866 s
  SCF    8 :  0.21E-01 |  0.31E-02 |   0.29E+00 |  0.84E-03 |             . |        0.868 s |        0.849 s
  SCF    9 :  0.14E-01 |  0.16E-02 |   0.55E+00 |  0.87E-04 |             . |        0.869 s |        0.856 s
  SCF   10 :  0.53E-02 |  0.57E-03 |  -0.48E-01 |  0.14E-03 |             . |        0.866 s |        0.851 s
  SCF   11 :  0.75E-03 |  0.21E-03 |  -0.97E-02 |  0.51E-04 |             . |        0.869 s |        0.850 s
  SCF   12 : -0.38E-03 |  0.73E-04 |  -0.21E-01 |  0.37E-04 |             . |        0.869 s |        0.855 s
  SCF   13 : -0.10E-02 |  0.41E-04 |   0.82E-02 |  0.65E-05 |             . |        0.867 s |        0.852 s
  SCF   14 : -0.12E-02 |  0.16E-04 |  -0.37E-02 |  0.73E-05 |             . |        0.866 s |        0.852 s
  SCF   15 : -0.13E-02 |  0.54E-05 |  -0.44E-03 |  0.12E-05 |             . |        0.868 s |        0.866 s
  SCF   16 : -0.13E-02 |  0.31E-05 |  -0.49E-03 |  0.70E-06 |      0.49E+01 |        1.019 s |        1.028 s
  SCF   17 : -0.13E-02 |  0.11E-05 |  -0.32E-03 |  0.39E-06 |      0.27E-04 |        1.966 s |        2.067 s

  Total energy components:
  | Sum of eigenvalues            :       -1179.94621800 Ha      -32107.97022734 eV
  | XC energy correction          :        -281.06038670 Ha       -7648.04225016 eV
  | XC potential correction       :         361.24278304 Ha        9829.91626706 eV
  | Free-atom electrostatic energy:        -924.00577154 Ha      -25143.47632955 eV
  | Hartree energy correction     :         -36.55677571 Ha        -994.76047994 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :       -2060.32636891 Ha      -56064.33301993 eV
  | Total energy, T -> 0          :       -2060.32636891 Ha      -56064.33301993 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -2060.32636891 Ha      -56064.33301993 eV

  Derived energy quantities:
  | Kinetic energy                :        2052.61911666 Ha       55854.60801549 eV
  | Electrostatic energy          :       -3831.88509887 Ha     -104270.89878526 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.46403393 Ha          12.62700556 eV
  | Sum of eigenvalues per atom                           :        -401.34962784 eV
  | Total energy (T->0) per atom                          :        -700.80416275 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -700.80416275 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -6.65534586 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -3.66439309 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.99095277 eV between HOMO at k-point 2 and LUMO at k-point 4
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.07233697 eV for k_point 1 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Self-consistency cycle converged.


  |   0.000000    498.261    407.329    486.229     -7.376     18.210     -7.193
  |   0.003624    498.240    407.310    486.206     -7.376     18.209     -7.193
  |   0.019427    497.656    406.795    485.574     -7.364     18.204     -7.184
  |   0.049278    494.390    403.917    482.043     -7.297     18.176     -7.132
  |   0.095887    483.916    394.706    470.710     -7.084     18.075     -6.964
  |   0.163858    458.553    372.519    443.253     -6.572     17.770     -6.539
  |   0.260739    408.297    329.163    389.100     -5.568     16.881     -5.641
  |   0.399006    326.191    260.582    302.945     -3.979     14.500     -4.107
  |   0.600000    219.891    176.559    198.802     -2.132      9.728     -2.206
  |   0.902242    120.192    101.011    109.054     -0.771      4.262     -0.769
  |   1.380693     55.361     50.084     52.124     -0.188      1.157     -0.177
  |   2.197021     22.537     21.567     21.944     -0.034      0.213     -0.030
  |   3.754417      7.838      7.716      7.764     -0.004      0.027     -0.004
  |   7.305481      2.084      2.075      2.079     -0.000      0.002     -0.000
  |  18.530638      0.325      0.324      0.324     -0.000      0.000     -0.000
  |  99.337689      0.011      0.011      0.011     -0.000      0.000     -0.000
  | ATOM   1  C   38.329402         10.622095
  | ATOM   2  H    2.193707          2.308729
  | ATOM   3  H    1.841350          2.077332
  | ATOM   4  H    1.858780          2.065925
  | ATOM   5  C   40.686215         11.202510
  | ATOM   6  O   12.365996          4.493028
  | ATOM   7  N   21.609468          6.753723
  | ATOM   8  H    2.192956          2.323627
  | ATOM   9  C   37.560864         10.307989
  | ATOM  10  C   29.576173          8.705861
  | ATOM  11  H    2.061145          2.190526
  | ATOM  12  C   32.278180          9.238885
  | ATOM  13  H    2.169728          2.339190
  | ATOM  14  C   30.515995          8.775754
  | ATOM  15  H    2.222806          2.400139
  | ATOM  16  C   29.550400          8.636848
  | ATOM  17  H    2.124976          2.243878
  | ATOM  18  C   35.314808          9.927673
  | ATOM  19  O   14.732531          5.183652
  | ATOM  20  H    3.713798          3.340380
  | ATOM  21  C   38.930656         10.661173
  | ATOM  22  H    1.958701          2.164390
  | ATOM  23  H    2.145180          2.261464
  | ATOM  24  H    2.118074          2.230657
  | ATOM  25  C   43.728955         11.660408
  | ATOM  26  O   13.265519          4.714215
  | ATOM  27  N   22.054693          6.787825
  | ATOM  28  H    2.370589          2.422418
  | ATOM  29  C   38.369553         10.421734
  | ATOM  30  C   31.341823          8.941062
  | ATOM  31  H    2.241580          2.374156
  | ATOM  32  C   30.489246          8.789441
  | ATOM  33  H    2.168568          2.320455
  | ATOM  34  C   28.032108          8.320529
  | ATOM  35  H    2.137556          2.295499
  | ATOM  36  C   32.394814          9.314191
  | ATOM  37  H    2.235186          2.357721
  | ATOM  38  C   34.926112          9.859807
  | ATOM  39  O   13.275747          4.740505
  | ATOM  40  H    3.025731          2.962274
  | ATOM  41  C   36.831014         10.303176
  | ATOM  42  H    2.142516          2.312223
  | ATOM  43  H    2.218075          2.356493
  | ATOM  44  H    1.733448          1.954405
  | ATOM  45  C   41.570241         11.326116
  | ATOM  46  O   12.517364          4.497177
  | ATOM  47  N   20.783166          6.508009
  | ATOM  48  H    2.130199          2.290237
  | ATOM  49  C   39.257969         10.712979
  | ATOM  50  C   32.603571          9.262643
  | ATOM  51  H    2.669259          2.646827
  | ATOM  52  C   30.611389          8.768968
  | ATOM  53  H    2.411079          2.419782
  | ATOM  54  C   30.578100          8.789201
  | ATOM  55  H    2.228564          2.349039
  | ATOM  56  C   31.021520          8.928049
  | ATOM  57  H    2.508168          2.549130
  | ATOM  58  C   34.302469          9.740901
  | ATOM  59  O   15.062282          5.273810
  | ATOM  60  H    3.962366          3.476671
  | ATOM  61  C   41.513396         11.106860
  | ATOM  62  H    1.837785          2.030713
  | ATOM  63  H    2.445322          2.455281
  | ATOM  64  H    2.346627          2.438576
  | ATOM  65  C   41.170977         11.251098
  | ATOM  66  O   12.053430          4.366126
  | ATOM  67  N   21.597278          6.764019
  | ATOM  68  H    2.181214          2.298266
  | ATOM  69  C   37.348898         10.274809
  | ATOM  70  C   29.639328          8.601909
  | ATOM  71  H    2.141975          2.308995
  | ATOM  72  C   31.348927          8.976397
  | ATOM  73  H    2.321985          2.430702
  | ATOM  74  C   29.755360          8.631052
  | ATOM  75  H    2.198048          2.312669
  | ATOM  76  C   33.290487          9.460075
  | ATOM  77  H    2.336105          2.399619
  | ATOM  78  C   35.466435          9.967879
  | ATOM  79  O   15.104752          5.280899
  | ATOM  80  H    3.754842          3.380148
  Removing unitary transformations (pure translations, rotations) from forces on atoms.
  Atomic forces before filtering:
  | Net force on center of mass :  -0.867090E-02 -0.744062E-02 -0.525178E-02 eV/A
  Atomic forces after filtering:
  | Net force on center of mass :  -0.535218E-15  0.892031E-15 -0.111504E-14 eV/A

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.560695144946545E+05 eV
  | Total energy corrected        :         -0.560695144946545E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.560695144946545E+05 eV
  Total atomic forces (unitary forces cleaned) [eV/Ang]:
  |    1         -0.106809122805205E+01         -0.919127376647899E+00          0.272073199564225E+00
  |    2          0.122462269181985E+01         -0.241738023327367E+00         -0.112342294438372E+01
  |    3          0.124907684679395E+00         -0.106123036964238E-01         -0.160037748165144E-01
  |    4          0.257674138636629E+00          0.103404263493655E+01          0.452412043351178E-01
  |    5         -0.168385279756752E+00         -0.755121086725944E+00          0.153409618818324E+00
  |    6         -0.853607395022434E-01          0.307226799665742E+00          0.474056905356102E+00
  |    7         -0.103118766210094E+01          0.785809869383314E-01          0.407653778323029E+00
  |    8          0.726289682360874E+00          0.308032358576728E+00          0.532180667742741E+00
  |    9         -0.977601930119777E+00          0.959648912950534E+00         -0.730303062346001E+00
  |   10          0.115613403466863E+01         -0.565580473376718E-01          0.158623619350306E+00
  |   11         -0.715950318033026E+00          0.255112355582904E+00         -0.188367348602681E-01
  |   12          0.886872678614963E+00         -0.537685233882981E+00         -0.109641215047525E+00
  |   13         -0.581513899727279E+00         -0.374422594180114E-01         -0.801509929394833E+00
  |   14          0.618208603271121E+00         -0.160475980910001E+00          0.420624088056479E+00
  |   15          0.204478043428360E+00          0.262638747812372E+00          0.679214561501065E+00
  |   16         -0.121495193045731E+01          0.284402719241120E+00         -0.167085602884532E+01
  |   17          0.542157667488150E+00         -0.317497664413721E+00         -0.205055716546080E+00
  |   18          0.513172410772754E+00         -0.103843714033176E+01          0.105740348464407E+01
  |   19         -0.127756707031288E+01          0.716952574833241E+00          0.157378576143963E+00
  |   20          0.638690944430008E+00          0.397784737444689E+00          0.767046265371771E-01
  |   21          0.127443417618567E+00          0.846269251492144E+00          0.365540320952277E+00
  |   22          0.538680209985309E-01         -0.597311501841116E+00          0.130037814821537E+00
  |   23         -0.346077032276786E+00         -0.178625152679549E+00          0.691554430431929E+00
  |   24          0.102546304203718E+01         -0.688385711669074E-01         -0.112129684828496E+00
  |   25          0.152281023742840E+00         -0.319290608486104E+00          0.897210213877787E+00
  |   26         -0.147130412159783E+01          0.501897299056293E-01         -0.928407567210561E+00
  |   27         -0.275236413695448E+00         -0.207415799909557E+00         -0.535362372148947E+00
  |   28         -0.783348596977911E-01          0.154940235301174E+00         -0.147192115653273E-01
  |   29          0.139725148648290E+01         -0.566960559968957E+00          0.548224125169387E-02
  |   30          0.510716647959104E+00          0.741105754036924E+00          0.484750302854826E+00
  |   31         -0.142531707435193E+00          0.646142560315794E-01         -0.278145704056032E+00
  |   32         -0.158577053855681E+00          0.419353334273478E-01         -0.969676884361321E+00
  |   33         -0.805064302317950E+00         -0.270825242298288E+00          0.621631265499787E-01
  |   34          0.163902566604467E+00          0.758055547490192E+00         -0.522238151437708E-01
  |   35          0.983764367117557E-01          0.455109097709845E+00         -0.383887095385750E+00
  |   36         -0.264596630620495E+01         -0.169999651908785E+00         -0.137743796985963E+01
  |   37          0.119967046608793E+01         -0.261474182947902E+00          0.734459479798190E+00
  |   38          0.229790583835223E+01          0.502498810616074E+00          0.951316015632237E+00
  |   39          0.708056286480524E+00         -0.307706754413760E+00          0.969940470482034E-01
  |   40         -0.131151498049319E+01         -0.539951860329672E+00          0.901715356614622E+00
  |   41          0.141759480510658E+01         -0.993904613807767E+00          0.386249548760834E+00
  |   42         -0.324212699401639E+00          0.244624382118252E-02          0.183410620698241E+00
  |   43         -0.387234941074752E+00          0.802350575777922E+00         -0.216492149047368E+00
  |   44         -0.871740598696381E+00         -0.555298321454810E-01         -0.364947787188703E+00
  |   45          0.118234958019478E+01         -0.475442796143090E+00         -0.119065726559089E+01
  |   46         -0.126222561799843E+01         -0.146237427936361E+00          0.399638143453151E+00
  |   47          0.155364432994253E+01          0.159242362721199E+01          0.193112562259881E+01
  |   48         -0.110231591257826E+01         -0.219070264098849E+00         -0.386607743265802E+00
  |   49         -0.520018451261871E+00          0.593597155387534E+00          0.117352181130210E+01
  |   50          0.489020791534294E+00         -0.111182149639966E+01         -0.204620330060242E+01
  |   51          0.337083128568662E+00          0.366580176986297E+00          0.189478886552747E+01
  |   52         -0.586001010457151E+00          0.159681141475895E+01          0.212065979680521E+01
  |   53          0.596041323555142E+00         -0.691848200072377E+00         -0.573697570702968E+00
  |   54          0.604373884330777E+00         -0.112202133775528E+01         -0.158648624578534E+01
  |   55         -0.145131361427798E+00         -0.469620468376375E-01          0.150061164993216E-01
  |   56         -0.606215360761784E-01          0.259687343486744E+00          0.153631672254155E+01
  |   57         -0.176675788957622E-01          0.409046604139268E-01         -0.825246262207559E+00
  |   58          0.123518508767970E+00         -0.962383427063631E+00         -0.172121594038145E+01
  |   59         -0.186243054063312E+01         -0.228040823589807E+00         -0.166033293609864E+01
  |   60          0.326695477828412E+00          0.299240202438932E+00          0.801669636042009E+00
  |   61          0.119229067616647E+00         -0.114615997485711E+01         -0.829311019435911E+00
  |   62         -0.621368334319315E-01          0.223122303619059E+00          0.633053571487410E-01
  |   63          0.159404674486264E+00          0.156187131546048E+01          0.121911466748287E+00
  |   64         -0.105976779571693E+00         -0.212850210978797E+00         -0.316541039321370E+00
  |   65          0.101096408237307E+01          0.261276911428550E+00         -0.807641035207523E+00
  |   66         -0.160149955773182E+00         -0.448793625278248E+00          0.765725823026266E+00
  |   67         -0.188354978506738E+01          0.104503335713100E+00         -0.765791800569614E+00
  |   68          0.960509639316951E+00         -0.245330259871862E+00          0.749542626886749E+00
  |   69          0.113509338863606E+00          0.164124344127255E+00          0.726032962053104E+00
  |   70         -0.446457778811821E+00         -0.226388976410596E+00         -0.984973178799647E-01
  |   71          0.102319994152775E+01          0.195686921169103E-01          0.561843731683569E+00
  |   72          0.525490953881752E+00          0.105208951709148E+01         -0.162520063365894E+01
  |   73         -0.107877531292066E+01         -0.191262057005614E+00         -0.163345708225828E+00
  |   74         -0.200932912242005E+01         -0.685622458620849E+00         -0.193549790539682E+01
  |   75          0.596020211691557E-01          0.436094420653546E+00         -0.257580515106171E-01
  |   76          0.176257673032144E+01         -0.434643046839676E-01          0.205855048168615E+01
  |   77         -0.735838920851798E+00         -0.430026328481187E+00         -0.272325935100106E-01
  |   78          0.228748916206283E+00         -0.730601836563465E+00          0.140725107076844E+01
  |   79          0.164871526084628E+01         -0.606015072634198E+00         -0.415713553541146E+00
  |   80         -0.893384696698164E+00          0.987039289391242E+00          0.257699485493099E+00

  Save eigenvectors for extrapolation
  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       24.862 s          37.518 s

------------------------------------------------------------
  Molecular dynamics: Attempting to update all nuclear coordinates.

  Removing unitary transformations (pure translations, rotations) from forces on atoms.
  Atomic forces before filtering:
  | Net force on center of mass :  -0.535218E-15  0.892031E-15 -0.111504E-14 eV/A
  Atomic forces after filtering:
  | Net force on center of mass :  -0.535218E-15  0.892031E-15 -0.111504E-14 eV/A
------------------------------------------------------------
  Advancing structure using Born-Oppenheimer Molecular Dynamics:
  Complete information for previous time-step:
  | Time step number          :        0
  | Simulation time           :           0.000000000000000E+00 ps
  | Electronic free energy    :          -0.560695144946545E+05 eV
  | Temperature (nuclei)      :           0.321724556412086E+03 K
  | Nuclear kinetic energy    :           0.332689302994484E+01 eV
  | Total energy (el.+nuc.)   :          -0.560661876016245E+05 eV
------------------------------------------------------------
  Atomic structure (and velocities) as used in the preceding time step:
                      x [A]             y [A]             z [A]       Atom
   atom               8.29293754        5.27190891        9.62937442  C
     velocity           2.18158600         -1.27932248          7.00887289
   atom               7.33069505        5.53810186       10.19766714  H
     velocity          -9.98281618         -1.15425675          3.71315866
   atom               8.96627877        4.77911988       10.34484130  H
     velocity         -27.41907565         -0.62296928        -10.99074435
   atom               8.80911482        6.12558095        9.23157592  H
     velocity          -1.83782407          6.38185211        -10.14595614
   atom               8.05020680        4.37243418        8.41711620  C
     velocity          -4.30178443         -2.87727996          1.19521790
   atom               6.89759325        4.09787999        8.00042893  O
     velocity          -1.96364956         -7.13625510         -1.24222913
   atom               9.13960961        3.81674904        7.78502563  N
     velocity          -0.96024110         -3.54674786          0.50666473
   atom              10.05601854        3.92326863        8.19369923  H
     velocity          -0.45016610        -10.01875083        -12.51000574
   atom               9.08491332        2.93453125        6.69282610  C
     velocity          -1.47900619          2.87753975         -1.38808715
   atom               7.93636645        2.87853318        5.86202303  C
     velocity           2.46543868          0.36525061         -1.80217029
   atom               7.09383780        3.45023554        6.16886320  H
     velocity          13.78702019        -30.49745347         26.82043819
   atom               7.92510822        2.14867165        4.68811937  C
     velocity           2.82303352          3.15239122          0.80349085
   atom               6.98649912        2.07461620        4.18639131  H
     velocity         -14.42981376         -1.09953739          7.88555105
   atom               3.13684267        2.26561795        6.26252952  C
     velocity           7.54156122         -4.27521468        -11.64651675
   atom               4.09283802        2.30198615        6.76115835  H
     velocity         -19.61747620         17.85074060        -13.67055746
   atom               3.11969765        1.46235801        5.15522863  C
     velocity          -2.88645059          1.70129129          8.68857153
   atom               3.98643618        0.89088980        4.90727085  H
     velocity         -17.08188439        -11.13116591        -27.86653156
   atom               9.06892392        1.42011164        4.28114451  C
     velocity          -2.58359630         -5.75312141          4.99006316
   atom               1.93401740        0.50386713        3.26133643  O
     velocity          -1.82241898         -1.18631109          4.66723335
   atom               2.78622327        0.02890379        3.02717988  H
     velocity          16.09521539         20.13564700        -34.50550395
   atom               6.29084191        0.32493529        7.47065695  C
     velocity          -1.61529859         -1.50929890         -1.04600307
   atom               6.29618876        8.79862250        6.81117645  H
     velocity           5.24145376        -14.06283298         16.17270511
   atom               6.87856183        1.08682910        6.90487715  H
     velocity          -2.41125343        -20.16312917          5.29897186
   atom               5.20741875        0.62410307        7.57806668  H
     velocity         -12.38512805          5.82260629         25.88690841
   atom               6.87904440        9.31823903        8.86080685  C
     velocity           2.63153484          7.33486322          1.97195324
   atom               8.09395010        0.02425813        9.23912877  O
     velocity           4.65583838          6.05669952          0.37996258
   atom               5.87039738        8.89945135        9.70667517  N
     velocity           7.29492498         -7.32598337          4.68949097
   atom               4.94936691        8.93184186        9.25848331  H
     velocity          -3.16106225         -9.37690636         20.63396373
   atom               5.82080421        8.04373232       10.83649183  C
     velocity          -5.25309940         -1.36415071          3.08389785
   atom              11.75753944        7.25892782       11.10603965  C
     velocity          -1.42495837          1.80426315          2.63968832
   atom              10.82456386        7.40207644       10.57681165  H
     velocity          -0.63634166        -19.37843312        -32.06745868
   atom               6.27799525        6.36152006        0.57401453  C
     velocity          12.16889501         -5.05836685          0.87924569
   atom               5.46069481        5.70837511        0.78634271  H
     velocity         -17.95133788          9.49397055        -10.61088056
   atom               1.46317075        7.81160556        0.01169187  C
     velocity           0.85281339          4.25901227         -0.65717483
   atom               7.89789145        8.37509536       11.43711342  H
     velocity          18.61435961        -23.38735721        -18.46485092
   atom               1.52851029        6.91568720        1.05764943  C
     velocity          13.88784612          2.32729201         -1.30161062
   atom               2.37359578        6.83494017        1.67811914  H
     velocity         -14.39462967         18.58750513         20.70489400
   atom               7.43830456        6.13452054        1.26447245  C
     velocity          -0.56471936         -0.11167299         -4.34291364
   atom               7.56969287        5.18682216        2.21843523  O
     velocity          -4.87410732         -2.83437978          9.14353352
   atom               6.68142674        5.00000050        2.54295482  H
     velocity         -10.27346595         -5.21894607         -1.90854806
   atom               3.80773376        3.82860971        2.22032077  C
     velocity          -0.74164625         -5.64011087         -6.99683110
   atom               4.39157362        4.10443524        1.32363527  H
     velocity           6.58861019        -11.32891910         12.85235675
   atom               4.22090745        2.81600876        2.51729460  H
     velocity          11.41611693         12.96444791         15.16984982
   atom               2.76372071        3.70637610        2.01683051  H
     velocity          -3.48840371          5.87130682         20.83595789
   atom               4.08545206        4.78322297        3.35056015  C
     velocity          -7.91581135         -8.18298571          2.38565995
   atom               5.27071195        5.18618669        3.53981266  O
     velocity          -1.16816401         -5.41055392          5.35940862
   atom               2.99342863        5.12534747        4.05044959  N
     velocity          -4.93181796          2.99672232         -8.85881913
   atom               2.10592360        4.80311445        3.73273061  H
     velocity          -9.41110839        -12.04264731          8.12018923
   atom               3.06174175        6.05383817        5.16201811  C
     velocity           2.97904104          5.60056503         -6.38568282
   atom               9.26461851        7.17705610        5.22598297  C
     velocity           3.56752684          0.36781841          6.24756148
   atom               8.67551049        7.29098125        4.23915011  H
     velocity          16.69348220        -15.50867100         -3.13925496
   atom               9.36028671        8.07017227        6.28647182  C
     velocity          -0.92983368         -0.94227519         -5.98328429
   atom               8.64860437        8.92825004        6.41446909  H
     velocity         -20.58335917         -3.88665702         -5.20205593
   atom               3.90753134        5.88095223        6.28836830  C
     velocity          10.04723584          1.58208205         -6.15662781
   atom               4.59582246        5.02933345        6.29183232  H
     velocity          -9.15547173          8.18676461        -15.08397871
   atom               4.01871067        6.77818567        7.32535569  C
     velocity           0.20716129         10.22182050         10.29024765
   atom               4.61305468        6.53598065        8.23817205  H
     velocity          19.15554853         28.35783604          8.90859863
   atom              10.27789687        7.90957278        7.40951662  C
     velocity          -4.10955882          6.34485352         -1.81608499
   atom              10.45962786        8.74770111        8.49659389  O
     velocity           1.82715665         -3.55397579         -6.30818679
   atom               9.52245095        9.15299633        8.58371228  H
     velocity           1.27881395         41.51916626        -15.64437417
   atom               5.64249869        8.35952335        4.10973836  C
     velocity          -3.10474372         -2.02297566         -2.68774659
   atom               6.73565000        8.29107716        4.22285841  H
     velocity         -19.11022564          5.80710496        -12.92724180
   atom               5.30097788        7.25647132        4.03456864  H
     velocity         -18.64405954         13.14105019        -20.63290981
   atom               5.23055537        8.83919134        5.01386194  H
     velocity          -7.56572285          1.60702064          7.90609259
   atom               5.30021790        9.11363191        2.82143544  C
     velocity           1.84503045          4.91306441          0.90344251
   atom               4.16309834        9.17534518        2.29961764  O
     velocity          -6.89525552         -5.17342774         -2.56775059
   atom               6.34272249        0.41183818        2.16159240  N
     velocity           5.14859374          1.14505334         -2.40594841
   atom               7.29636779        0.29457085        2.44542538  H
     velocity          34.82042300         19.33572623          3.05493612
   atom               6.23720656        1.23564459        0.98100653  C
     velocity          -0.32161926          6.56439213         -0.65730740
   atom               0.30755741        1.92606045        0.59197888  C
     velocity          -2.63768894          1.78447348         -3.49888098
   atom               1.21529987        1.70967620        1.09843483  H
     velocity          -4.90626005         21.94276371          8.36234957
   atom               5.83072511        2.81066175       11.14551354  C
     velocity          -4.62005399          1.35917731         -8.11919409
   atom               6.82610367        3.29668873       10.95169880  H
     velocity         -21.04293349         14.54352266          7.75882488
   atom               5.09887044        1.51004692        0.25154430  C
     velocity           0.98895233          2.00971126         -4.22267493
   atom               4.21520129        0.90153396        0.47832675  H
     velocity          -8.44294915         20.16032827         -6.85914248
   atom              10.58723131        2.30970419       10.64394231  C
     velocity           1.79175373          0.71971161          1.95307447
   atom               9.72309636        2.49222178       10.03310957  H
     velocity         -14.31569388        -11.65540870        -14.51633726
   atom              11.74512111        3.02881588       10.30353037  C
     velocity          -2.39466968          5.36846762          0.98911929
   atom               4.60691053        3.88352110        9.23882031  O
     velocity          -0.24593756         -2.79505969          8.71475908
   atom               5.55179961        3.82421945        8.79428952  H
     velocity          -7.11352747         -4.93752059         17.85500239
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20191115, Time     :  203045.474
------------------------------------------------------------
  Extrapolating wavefunction / Hamiltonian for scf reinitialization.

  Initializing index lists of integration centers etc. from given atomic structure:
  Mapping all atomic coordinates to central unit cell.

  Initializing the k-points
          Using symmetry for reducing the k-points
  | k-points reduced from:        8 to        8
  | Number of k-points                             :         8
  The eigenvectors in the calculations are REAL.
  | Number of basis functions in the Hamiltonian integrals :      5409
  | Number of basis functions in a single unit cell        :       796
  | Number of centers in hartree potential         :      2580
  | Number of centers in hartree multipole         :      1844
  | Number of centers in electron density summation:      1434
  | Number of centers in basis integrals           :      1514
  | Number of centers in integrals                 :       698
  | Number of centers in hamiltonian               :      1436
  | Consuming          5 KiB for k_phase.
  | Number of super-cells (origin) [n_cells]                     :         175
  | Number of super-cells (after PM_index) [n_cells]             :          42
  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:          42
  | Size of matrix packed + index [n_hamiltonian_matrix_size] :     1049566
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
  | Species        1: outer_partition_radius set to              5.054417573612229 AA .
  | Species        2: outer_partition_radius set to              5.019602836301480 AA .
  | Species        3: outer_partition_radius set to              5.048384829883283 AA .
  | Species        4: outer_partition_radius set to              5.043624274424571 AA .
  | The sparse table of interatomic distances needs       5121.01 kbyte instead of     18337.57 kbyte of memory.
  | Net number of integration points:   431624
  | of which are non-zero points    :   343336
  Renormalizing the initial density to the exact electron count on the 3D integration grid.
  | Initial density: Formal number of electrons (from input files) :     320.0000000000
  | Integrated number of electrons on 3D grid     :     319.9969526036
  | Charge integration error                      :      -0.0030473964
  | Normalization factor for density and gradient :       1.0000095232
  Calculating total energy contributions from superposition of free atom densities.
  Initialize hartree_potential_storage
  Max. number of atoms included in rho_multipole:           80
  Integrating overlap matrix.
  Time summed over all CPUs for integration: real work       24.681 s, elapsed       31.184 s
  Normalizing  ScaLAPACK eigenvectors

  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
  | Time for scf. reinitialization             :        1.191 s           1.392 s
  | Boundary condition initialization          :        0.496 s           0.496 s
  | Integration                                :        0.232 s           0.302 s
  | Grid partitioning                          :        0.173 s           0.179 s
  | Preloading free-atom quantities on grid    :        0.185 s           0.183 s
  | Free-atom superposition energy             :        0.019 s           0.017 s
  | K.-S. eigenvector reorthonormalization     :        0.083 s           0.118 s
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 : -0.13E-02 |  0.99E+00 |  -0.32E+05 | -0.56E+05 |             . |        0.829 s |        0.840 s
  SCF    2 : -0.15E-02 |  0.13E-01 |  -0.12E+00 |  0.19E-02 |             . |        0.886 s |        0.876 s
  SCF    3 : -0.17E-02 |  0.91E-02 |  -0.19E+00 |  0.15E-02 |             . |        0.879 s |        0.859 s
  SCF    4 : -0.16E-02 |  0.39E-02 |  -0.35E-01 |  0.21E-03 |             . |        0.876 s |        0.858 s
  SCF    5 : -0.14E-02 |  0.99E-03 |  -0.11E-02 | -0.14E-05 |             . |        0.882 s |        0.871 s
  SCF    6 : -0.14E-02 |  0.27E-03 |  -0.14E-02 |  0.26E-05 |             . |        0.882 s |        0.864 s
  SCF    7 : -0.14E-02 |  0.87E-04 |  -0.80E-03 | -0.25E-06 |             . |        0.884 s |        0.860 s
  SCF    8 : -0.13E-02 |  0.48E-04 |  -0.73E-03 |  0.16E-06 |      0.49E+01 |        1.015 s |        0.992 s
  SCF    9 : -0.13E-02 |  0.21E-04 |   0.93E-05 |  0.29E-07 |      0.49E-03 |        2.189 s |        2.171 s

  Total energy components:
  | Sum of eigenvalues            :       -1179.92682776 Ha      -32107.44259197 eV
  | XC energy correction          :        -281.05742500 Ha       -7647.96165835 eV
  | XC potential correction       :         361.23901797 Ha        9829.81381442 eV
  | Free-atom electrostatic energy:        -924.03244412 Ha      -25144.20212738 eV
  | Hartree energy correction     :         -36.54944303 Ha        -994.56094763 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :       -2060.32712194 Ha      -56064.35351091 eV
  | Total energy, T -> 0          :       -2060.32712194 Ha      -56064.35351091 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -2060.32712194 Ha      -56064.35351091 eV

  Derived energy quantities:
  | Kinetic energy                :        2052.60194433 Ha       55854.14073264 eV
  | Electrostatic energy          :       -3831.87164127 Ha     -104270.53258520 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.46399161 Ha          12.62585411 eV
  | Sum of eigenvalues per atom                           :        -401.34303240 eV
  | Total energy (T->0) per atom                          :        -700.80441889 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -700.80441889 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -6.65958188 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -3.66371638 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.99586550 eV between HOMO at k-point 2 and LUMO at k-point 4
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.07743816 eV for k_point 1 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Self-consistency cycle converged.


  |   0.000000    498.386    406.939    486.293     -6.890     18.032     -6.935
  |   0.003624    498.365    406.920    486.270     -6.889     18.031     -6.934
  |   0.019427    497.780    406.405    485.638     -6.878     18.027     -6.925
  |   0.049278    494.513    403.531    482.109     -6.816     17.999     -6.875
  |   0.095887    484.035    394.330    470.784     -6.616     17.902     -6.710
  |   0.163858    458.659    372.168    443.346     -6.136     17.606     -6.293
  |   0.260739    408.375    328.870    389.231     -5.198     16.737     -5.413
  |   0.399006    326.220    260.390    303.113     -3.714     14.387     -3.916
  |   0.600000    219.867    176.476    198.943     -1.991      9.649     -2.081
  |   0.902242    120.154    100.989    109.117     -0.722      4.222     -0.713
  |   1.380693     55.344     50.080     52.141     -0.176      1.145     -0.162
  |   2.197021     22.534     21.567     21.947     -0.032      0.211     -0.027
  |   3.754417      7.838      7.716      7.765     -0.004      0.027     -0.003
  |   7.305481      2.084      2.075      2.079     -0.000      0.002     -0.000
  |  18.530638      0.325      0.324      0.324     -0.000      0.000     -0.000
  |  99.337689      0.011      0.011      0.011     -0.000      0.000     -0.000
  | ATOM   1  C   38.276933         10.616086
  | ATOM   2  H    2.201563          2.316330
  | ATOM   3  H    1.781859          2.025985
  | ATOM   4  H    1.894060          2.093920
  | ATOM   5  C   40.579462         11.189394
  | ATOM   6  O   12.338451          4.484066
  | ATOM   7  N   21.571520          6.745167
  | ATOM   8  H    2.189083          2.321610
  | ATOM   9  C   37.590818         10.330386
  | ATOM  10  C   29.296549          8.642051
  | ATOM  11  H    2.036886          2.172399
  | ATOM  12  C   32.382265          9.254389
  | ATOM  13  H    2.202065          2.363335
  | ATOM  14  C   30.418659          8.757651
  | ATOM  15  H    2.162058          2.357067
  | ATOM  16  C   29.552687          8.633285
  | ATOM  17  H    2.131868          2.247313
  | ATOM  18  C   35.310940          9.922407
  | ATOM  19  O   14.940778          5.243865
  | ATOM  20  H    3.796656          3.384118
  | ATOM  21  C   38.784142         10.636371
  | ATOM  22  H    1.957541          2.163627
  | ATOM  23  H    2.104679          2.229899
  | ATOM  24  H    2.141668          2.249154
  | ATOM  25  C   43.751667         11.666061
  | ATOM  26  O   13.228945          4.705438
  | ATOM  27  N   22.002424          6.772295
  | ATOM  28  H    2.368949          2.421247
  | ATOM  29  C   38.396101         10.423045
  | ATOM  30  C   31.502180          8.972592
  | ATOM  31  H    2.277354          2.397630
  | ATOM  32  C   30.470463          8.776489
  | ATOM  33  H    2.191550          2.339889
  | ATOM  34  C   27.994503          8.314393
  | ATOM  35  H    2.146883          2.301841
  | ATOM  36  C   32.380003          9.317889
  | ATOM  37  H    2.231115          2.351370
  | ATOM  38  C   34.907781          9.855890
  | ATOM  39  O   13.338135          4.759349
  | ATOM  40  H    3.040696          2.970428
  | ATOM  41  C   36.647666         10.273028
  | ATOM  42  H    2.113380          2.288955
  | ATOM  43  H    2.194612          2.339332
  | ATOM  44  H    1.731382          1.951265
  | ATOM  45  C   41.487651         11.318024
  | ATOM  46  O   12.555152          4.508615
  | ATOM  47  N   20.758012          6.502273
  | ATOM  48  H    2.154256          2.306814
  | ATOM  49  C   39.183496         10.706214
  | ATOM  50  C   32.577309          9.248335
  | ATOM  51  H    2.650962          2.633080
  | ATOM  52  C   30.858104          8.811976
  | ATOM  53  H    2.420704          2.428065
  | ATOM  54  C   30.486363          8.779424
  | ATOM  55  H    2.193970          2.322400
  | ATOM  56  C   31.044999          8.940228
  | ATOM  57  H    2.516613          2.554451
  | ATOM  58  C   34.276593          9.726773
  | ATOM  59  O   15.051042          5.272103
  | ATOM  60  H    3.988657          3.490765
  | ATOM  61  C   41.287236         11.065134
  | ATOM  62  H    1.795864          1.995411
  | ATOM  63  H    2.418155          2.435572
  | ATOM  64  H    2.374590          2.460387
  | ATOM  65  C   41.277315         11.270360
  | ATOM  66  O   12.199780          4.414025
  | ATOM  67  N   21.809806          6.814406
  | ATOM  68  H    2.267098          2.357927
  | ATOM  69  C   37.243248         10.248617
  | ATOM  70  C   29.627217          8.598558
  | ATOM  71  H    2.147368          2.312509
  | ATOM  72  C   31.224564          8.952759
  | ATOM  73  H    2.295546          2.412016
  | ATOM  74  C   29.696307          8.614392
  | ATOM  75  H    2.191434          2.307672
  | ATOM  76  C   33.426678          9.488635
  | ATOM  77  H    2.382165          2.433365
  | ATOM  78  C   35.427403          9.960154
  | ATOM  79  O   14.999708          5.248642
  | ATOM  80  H    3.704380          3.354046
  Removing unitary transformations (pure translations, rotations) from forces on atoms.
  Atomic forces before filtering:
  | Net force on center of mass :  -0.442023E-02 -0.611965E-02 -0.220834E-02 eV/A
  Atomic forces after filtering:
  | Net force on center of mass :   0.160566E-14  0.160566E-14 -0.343432E-14 eV/A

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.560695348064689E+05 eV
  | Total energy corrected        :         -0.560695348064689E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.560695348064689E+05 eV
  Total atomic forces (unitary forces cleaned) [eV/Ang]:
  |    1         -0.136879491611092E+01         -0.575648412582195E+00         -0.173864069378310E+00
  |    2          0.127284563581567E+01         -0.238884337165035E+00         -0.114018428965139E+01
  |    3          0.447700727473136E+00         -0.198148243406816E+00          0.295363091899552E+00
  |    4          0.163457480416664E+00          0.837786375307488E+00          0.154283582168630E+00
  |    5         -0.104786081091398E+00         -0.747166111689514E+00          0.167275682263809E+00
  |    6         -0.702142623901375E-01          0.331415195431758E+00          0.503899197813643E+00
  |    7         -0.108644553638701E+01          0.726776146943457E-01          0.377492868517374E+00
  |    8          0.762419010705219E+00          0.346004048277170E+00          0.589652298073513E+00
  |    9         -0.776991444546519E+00          0.788070518414211E+00         -0.868276426868501E+00
  |   10          0.137044029270969E+01         -0.167385383779625E+00          0.226051900240516E+00
  |   11         -0.978066863496003E+00          0.422517575658258E+00          0.144484475402175E-01
  |   12          0.607940145316350E+00         -0.628071321396731E+00         -0.295455023809925E+00
  |   13         -0.341042043222778E+00         -0.240965727550148E-01         -0.688552753784125E+00
  |   14          0.669086927621083E-01          0.232200160875809E+00          0.702992024750362E+00
  |   15          0.603538871675298E+00          0.240788037037060E+00          0.846637925016876E+00
  |   16         -0.110678908726381E+01         -0.787205208077636E-01         -0.212187757196501E+01
  |   17          0.497991172496405E+00         -0.236624767952602E+00         -0.112610832289782E+00
  |   18          0.441551484647954E+00         -0.914547955283651E+00          0.105433975118259E+01
  |   19         -0.108381278883655E+01          0.596466728601017E+00          0.900303676383040E-01
  |   20          0.477031966388427E+00          0.463190885927646E+00          0.153405481374505E+00
  |   21         -0.103291335862604E+00          0.700879429484256E+00          0.615099647619672E+00
  |   22          0.398226146544902E-02         -0.566661192460693E+00          0.128458074450484E+00
  |   23         -0.235673458339504E+00          0.139088397271579E-01          0.546354476920058E+00
  |   24          0.118175989325106E+01         -0.126059975615663E+00         -0.206551373870763E+00
  |   25          0.142014092570233E+00         -0.395467706858076E+00          0.917361143272639E+00
  |   26         -0.147333641591618E+01          0.807975050062894E-01         -0.933303518910843E+00
  |   27         -0.393719217580079E+00         -0.142587034539232E+00         -0.624006948858046E+00
  |   28         -0.311355174318124E-02          0.188717636243675E+00         -0.698960719625751E-01
  |   29          0.156077617255578E+01         -0.536885074843221E+00          0.297183157485127E-01
  |   30          0.359946109578613E+00          0.704761664097573E+00          0.348647341548062E+00
  |   31          0.567972134114802E-01          0.420380229834514E-01         -0.997912839746321E-01
  |   32         -0.690279770324492E+00          0.424171812095052E-02         -0.112567350023284E+01
  |   33         -0.549874640026070E+00         -0.157181061270898E+00          0.552940058519041E-01
  |   34          0.289756539700296E+00          0.664944922033950E+00          0.116356614584858E-01
  |   35          0.160154161608952E-02          0.471874433379374E+00         -0.373397108501205E+00
  |   36         -0.299145944678904E+01         -0.219697482177246E+00         -0.144673328054653E+01
  |   37          0.133043726029905E+01         -0.272314348329841E+00          0.792789320969735E+00
  |   38          0.261782521067696E+01          0.377945160251735E+00          0.124041448645417E+01
  |   39          0.613735905233831E+00         -0.189510059090003E+00         -0.155173041080350E-01
  |   40         -0.119648818296940E+01         -0.494547470549844E+00          0.857856478108392E+00
  |   41          0.131851070167299E+01         -0.894107139118937E+00          0.720228174250544E+00
  |   42         -0.253488546884846E+00          0.692006901505898E-01         -0.143511538989620E-01
  |   43         -0.395897354730736E+00          0.659817561754637E+00         -0.229537783365428E+00
  |   44         -0.869254464194927E+00         -0.105573461745470E+00         -0.436141037836822E+00
  |   45          0.143284601797659E+01         -0.387233047829746E+00         -0.127256134445416E+01
  |   46         -0.142526938551140E+01         -0.211550198852556E+00          0.373841141799208E+00
  |   47          0.136473435798575E+01          0.158378102438348E+01          0.195503626662102E+01
  |   48         -0.959339929720189E+00         -0.166454332844973E+00         -0.335009221417611E+00
  |   49         -0.397349240335325E+00          0.493459287327562E+00          0.130759808687713E+01
  |   50          0.470552443466066E+00         -0.120088796014097E+01         -0.223046111834836E+01
  |   51          0.254843763855409E+00          0.423508713863188E+00          0.186207794464277E+01
  |   52         -0.680959395453625E+00          0.176278541444625E+01          0.225586947613008E+01
  |   53          0.684834412059360E+00         -0.755319402032031E+00         -0.577570551560260E+00
  |   54          0.360143979146790E+00         -0.677410523191201E+00         -0.137065522419771E+01
  |   55          0.649839733239543E-01         -0.246790896881734E+00          0.453723957417536E-01
  |   56         -0.194594607529218E-01         -0.136166026437027E-01          0.117782669030621E+01
  |   57         -0.783749079141616E-01          0.213003305555035E-01         -0.865844758766007E+00
  |   58          0.157124921023903E+00         -0.104507538852496E+01         -0.171814710180459E+01
  |   59         -0.209540915790596E+01          0.528341941494675E-01         -0.154092919135106E+01
  |   60          0.531142113767416E+00          0.121411417215141E+00          0.778101006184124E+00
  |   61         -0.186527299123108E+00         -0.880514247457942E+00         -0.771169451794585E+00
  |   62          0.210726565129379E+00          0.166271882020606E+00          0.118866825391513E+00
  |   63          0.162591599256009E+00          0.141741954151003E+01          0.154504130905708E+00
  |   64         -0.393814764929346E-01         -0.288092613744553E+00         -0.454962192958172E+00
  |   65          0.869738462339743E+00          0.256070189086216E+00         -0.880489509905014E+00
  |   66          0.615376508961997E-01         -0.393868729787610E+00          0.799338783594092E+00
  |   67         -0.139648130061065E+01          0.514059340837149E-01         -0.587265369134669E+00
  |   68          0.330358077654736E+00         -0.194274725109665E+00          0.592673107312173E+00
  |   69          0.953087204514378E-01          0.797839556612216E-01          0.746105468974633E+00
  |   70         -0.376022190380319E+00         -0.146145511344705E+00         -0.126416557741773E+00
  |   71          0.977302447715491E+00          0.177947471949128E-01          0.528267021201733E+00
  |   72          0.414470185196855E+00          0.958437833694066E+00         -0.144735860985306E+01
  |   73         -0.897307735989774E+00         -0.125843624913040E+00         -0.213483191743016E+00
  |   74         -0.198785299998851E+01         -0.650492599415866E+00         -0.188828952765962E+01
  |   75          0.396545240441279E-01          0.365749112355464E+00          0.368350992396093E-02
  |   76          0.139160516160819E+01          0.170018751024695E-01          0.178187950471486E+01
  |   77         -0.407108729073520E+00         -0.467268515261667E+00          0.196577940822506E+00
  |   78          0.209578541032925E+00         -0.851943863918136E+00          0.148471060156522E+01
  |   79          0.151555751432819E+01         -0.477069307060260E+00         -0.510230735673641E+00
  |   80         -0.768941196738702E+00          0.990477548265695E+00          0.164505344335759E+00

  Save eigenvectors for extrapolation
  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       16.696 s          17.307 s

------------------------------------------------------------
  Molecular dynamics: Attempting to update all nuclear coordinates.

  Removing unitary transformations (pure translations, rotations) from forces on atoms.
  Atomic forces before filtering:
  | Net force on center of mass :   0.160566E-14  0.160566E-14 -0.343432E-14 eV/A
  Atomic forces after filtering:
  | Net force on center of mass :   0.892031E-15  0.160566E-14 -0.196247E-14 eV/A
------------------------------------------------------------
  Advancing structure using Born-Oppenheimer Molecular Dynamics:
  Complete information for previous time-step:
  | Time step number          :        1
  | Simulation time           :           0.500000000000000E-03 ps
  | Electronic free energy    :          -0.560695348064689E+05 eV
  | Temperature (nuclei)      :           0.323688550510195E+03 K
  | Nuclear kinetic energy    :           0.334720232292738E+01 eV
  | Total energy (el.+nuc.)   :          -0.560661876041460E+05 eV
------------------------------------------------------------
  Atomic structure (and velocities) as used in the preceding time step:
                      x [A]             y [A]             z [A]       Atom
   atom               8.29392108        5.27117695        9.63290618  C
     velocity           1.69218109         -1.57952141          7.02859643
   atom               7.32716898        5.53723547       10.19817946  H
     velocity          -4.00604387         -2.30444969         -1.70395310
   atom               8.95271870        4.77879570       10.33932678  H
     velocity         -26.04874792         -1.12256091        -10.32220052
   atom               8.80850423        6.13000917        9.22655708  H
     velocity          -0.83000035         10.86138672         -9.66846691
   atom               8.04803900        4.37091971        8.41772922  C
     velocity          -4.35664601         -3.17898742          1.25962180
   atom               6.89660499        4.09433502        7.99984355  O
     velocity          -1.98710467         -7.03997087         -1.09478854
   atom               9.13904070        3.81498243        7.78531406  N
     velocity          -1.32492476         -3.52069918          0.64187708
   atom              10.05666251        3.91862783        8.18808101  H
     velocity           3.11251087         -8.45355513         -9.82531095
   atom               9.08407565        2.93606638        6.69205872  C
     velocity          -1.83138483          3.22853788         -1.70913319
   atom               7.93771526        2.87871013        5.86113787  C
     velocity           2.97285585          0.32027558         -1.72491510
   atom               7.09987463        3.43529208        6.18225088  H
     velocity           9.73301283        -28.87579534         26.80993644
   atom               7.92660880        2.15019385        4.68851011  C
     velocity           3.12323989          2.91826991          0.72213453
   atom               6.97858839        2.07402163        4.18937503  H
     velocity         -16.63761225         -1.24680796          4.31963380
   atom               3.14067553        2.26346423        6.25674850  C
     velocity           7.67915475         -4.26081017        -11.42085859
   atom               4.08327395        2.31122579        6.75513579  H
     velocity         -17.68378476         19.05550754        -10.01899048
   atom               3.11813243        1.46323721        5.15940513  C
     velocity          -3.35273067          1.74259888          7.92686896
   atom               3.97854397        0.88494431        4.89309223  H
     velocity         -14.59267053        -12.45725424        -28.62674967
   atom               9.06768365        1.41713080        4.28374572  C
     velocity          -2.39185712         -6.14534347          5.41416894
   atom               1.93300989        0.50332802        3.26368191  O
     velocity          -2.17843009         -0.98829471          4.70453372
   atom               2.79503511        0.03944759        3.01001891  H
     velocity          18.76528802         22.19607564        -33.95482000
   atom               6.29004706        0.32426561        7.47017065  C
     velocity          -1.61044807         -1.19858181         -0.84905911
   atom               6.29887394        8.79087637        6.81941840  H
     velocity           5.37989715        -16.84837372         16.79131999
   atom               6.87694210        1.07653380        6.90835412  H
     velocity          -3.80345936        -20.55731711          8.26145175
   atom               5.20245322        0.62693200        7.59087597  H
     velocity          -7.10295138          5.35618827         25.12426245
   atom               6.88037545        9.32187440        8.86188292  C
     velocity           2.69063874          7.19131682          2.33637737
   atom               8.09616711        0.02729027        9.23924877  O
     velocity           4.21189254          6.07644769          0.09928354
   atom               5.87402114        8.89577049        9.70897382  N
     velocity           7.17972222         -7.38625835          4.48983267
   atom               4.94769264        8.92733881        9.26878268  H
     velocity          -3.35597908         -8.55448758         20.43146815
   atom               5.81831797        8.04299331       10.83803433  C
     velocity          -4.65903256         -1.58583832          3.09096725
   atom              11.75687824        7.25990437       11.10740817  C
     velocity          -1.25010136          2.09463971          2.80706130
   atom              10.82407514        7.39246454       10.56044510  H
     velocity          -0.84151565        -19.12320010        -32.97191192
   atom               6.28406378        6.35899508        0.57435678  C
     velocity          11.99841733         -5.04909302          0.45843212
   atom               5.45075583        5.71279804        0.78111166  H
     velocity         -21.19388613          8.46969480        -10.32979010
   atom               1.46361361        7.81381119        0.01135804  C
     velocity           0.94392269          4.54479642         -0.66532624
   atom               7.90731634        8.36394625       11.42742165  H
     velocity          18.85362015        -21.16896291        -20.27713227
   atom               1.53518852        6.91683378        1.05686031  C
     velocity          12.75567018          2.24902832         -1.86879480
   atom               2.36783395        6.84392105        1.68935042  H
     velocity          -8.33974695         17.31007851         24.35980255
   atom               7.43825295        6.13451516        1.26239652  C
     velocity           0.42251712          0.06514841         -3.90274384
   atom               7.56730919        5.18538177        2.22301431  O
     velocity          -4.67482862         -2.90934219          9.15581728
   atom               6.67472069        4.99674494        2.54307951  H
     velocity         -16.27544952         -7.69463991          2.30234026
   atom               3.80750528        3.82568985        2.21686114  C
     velocity          -0.19214849         -6.01928420         -6.77461488
   atom               4.39447998        4.09877370        1.33028091  H
     velocity           5.20609463        -11.15745850         13.25693843
   atom               4.22615216        2.82345105        2.52462048  H
     velocity           9.54197768         16.46360982         14.10244115
   atom               2.76093342        3.70924531        2.02681181  H
     velocity          -7.65483536          5.48576531         18.91884629
   atom               4.08161288        4.77908374        3.35163342  C
     velocity          -7.39059618         -8.35623870          1.89096664
   atom               5.27003272        5.18347039        3.54252248  O
     velocity          -1.57334156         -5.46449542          5.47602147
   atom               2.99109650        5.12698295        4.04618647  N
     velocity          -4.42923563          3.54370560         -8.18957208
   atom               2.09989906        4.79683100        3.73632811  H
     velocity         -14.34492374        -12.96525870          6.39326431
   atom               3.06317905        6.05669806        5.15894311  C
     velocity           2.79480418          5.81888084         -5.88739435
   atom               9.26645138        7.17712837        5.22890128  C
     velocity           3.76023993         -0.09664784          5.38867007
   atom               8.68426058        7.28366555        4.23984772  H
     velocity          18.11004161        -13.61788370          5.85142464
   atom               9.35976295        8.06986148        6.28369313  C
     velocity          -1.18427997         -0.26756038         -5.10433682
   atom               8.63902589        8.92547887        6.41118160  H
     velocity         -17.51805398         -7.34992067         -7.95719295
   atom               3.91261564        5.88163060        6.28513068  C
     velocity          10.24094196          1.22069841         -6.75051668
   atom               4.59107106        5.03337064        6.28430829  H
     velocity          -9.34727504          7.48377493        -14.93948494
   atom               4.01880817        6.78332265        7.33065508  C
     velocity           0.19107846         10.27123940         10.83533472
   atom               4.62261132        6.55020851        8.24163889  H
     velocity          18.92570614         28.50670082          4.86159396
   atom              10.27585449        7.91264856        7.40843574  C
     velocity          -4.05319661          5.94169140         -2.50681942
   atom              10.46040105        8.74590693        8.49331464  O
     velocity           1.23045683         -3.58039064         -6.79082194
   atom               9.52348127        9.17411397        8.57684934  H
     velocity           3.33173287         42.52584127        -11.86377390
   atom               5.64095829        8.35839677        4.10831121  C
     velocity          -3.11825936         -2.42999685         -3.00917441
   atom               6.72602053        8.29424769        4.21647054  H
     velocity         -18.75463074          6.73897679        -12.49127966
   atom               5.29184658        7.26491073        4.02439806  H
     velocity         -17.87347983         20.27088761        -19.97141070
   atom               5.22664570        8.83974016        5.01743623  H
     velocity          -7.91358440          0.40819815          6.05978323
   atom               5.30124194        9.11611468        2.82180606  C
     velocity           2.22273585          5.01696430          0.56441175
   atom               4.15963864        9.17272464        2.29839149  O
     velocity          -6.91012270         -5.30047091         -2.33179516
   atom               6.34513460        0.41241971        2.16032348  N
     velocity           4.58373021          1.17190292         -2.63896226
   atom               7.31492732        0.30394516        2.44784973  H
     velocity          37.90964033         18.28369331          6.26703605
   atom               6.23705715        1.23894327        0.98075078  C
     velocity          -0.27968189          6.61337674         -0.36165478
   atom               0.30619374        1.92692995        0.59021955  C
     velocity          -2.80286930          1.70965660         -3.54405090
   atom               1.21407106        1.72067099        1.10328829  H
     velocity          -0.11879301         22.03217937         10.97112891
   atom               5.82846785        2.81144698       11.14129075  C
     velocity          -4.43127964          1.76295570         -8.73626255
   atom               6.81429138        3.30373164       10.95538276  H
     velocity         -25.77196182         13.78464679          6.85702343
   atom               5.09916314        1.51098293        0.24923861  C
     velocity           0.18618993          1.74137649         -4.99061410
   atom               4.21105113        0.91213594        0.47486636  H
     velocity          -8.20541510         22.07924599         -6.91196978
   atom              10.58830418        2.31005968       10.64512555  C
     velocity           2.42521463          0.71439711          2.72435601
   atom               9.71505803        2.48587953       10.02581882  H
     velocity         -17.05091890        -13.80275404        -14.11107143
   atom              11.74394674        3.03142675       10.30416624  C
     velocity          -2.30663947          5.05064168          1.56991797
   atom               4.60691184        3.88207788        9.24314635  O
     velocity           0.23112092         -2.95834984          8.57515999
   atom               5.54717385        3.82293174        8.80352537  H
     velocity         -11.09169339         -0.20506102         18.86539444
------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20191115, Time     :  203102.809
------------------------------------------------------------
  | Extrapolation coeffs:  2.00E+00 -1.00E+00
  Mapping all atomic coordinates to central unit cell.

  Initializing the k-points
          Using symmetry for reducing the k-points
  | k-points reduced from:        8 to        8
  | Number of k-points                             :         8
  The eigenvectors in the calculations are REAL.
  | Number of basis functions in the Hamiltonian integrals :      5423
  | Number of basis functions in a single unit cell        :       796
  | Consuming          5 KiB for k_phase.
  | Number of super-cells (origin) [n_cells]                     :         175
  | Number of super-cells (after PM_index) [n_cells]             :          42
  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:          42
  | Size of matrix packed + index [n_hamiltonian_matrix_size] :     1049487
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
  | Species        1: outer_partition_radius set to              5.054417573612229 AA .
  | Species        2: outer_partition_radius set to              5.019602836301480 AA .
  | Species        3: outer_partition_radius set to              5.048384829883283 AA .
  | Species        4: outer_partition_radius set to              5.043624274424571 AA .
  | The sparse table of interatomic distances needs       5117.26 kbyte instead of     18313.35 kbyte of memory.
  | Net number of integration points:   431624
  | of which are non-zero points    :   343356
  Renormalizing the initial density to the exact electron count on the 3D integration grid.
  | Initial density: Formal number of electrons (from input files) :     320.0000000000
  | Integrated number of electrons on 3D grid     :     319.9969067450
  | Charge integration error                      :      -0.0030932550
  | Normalization factor for density and gradient :       1.0000096665
  Calculating total energy contributions from superposition of free atom densities.
  Initialize hartree_potential_storage
  Max. number of atoms included in rho_multipole:           80
  Integrating overlap matrix.
  Time summed over all CPUs for integration: real work       24.737 s, elapsed       28.857 s
  Normalizing  ScaLAPACK eigenvectors

  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
  | Time for scf. reinitialization             :        1.027 s           1.111 s
  | Boundary condition initialization          :        0.452 s           0.452 s
  | Integration                                :        0.134 s           0.133 s
  | Grid partitioning                          :        0.162 s           0.162 s
  | Preloading free-atom quantities on grid    :        0.182 s           0.182 s
  | Free-atom superposition energy             :        0.018 s           0.017 s
  | K.-S. eigenvector reorthonormalization     :        0.059 s           0.044 s
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 : -0.14E-02 |  0.99E+00 |  -0.32E+05 | -0.56E+05 |             . |        0.830 s |        0.829 s
  SCF    2 : -0.16E-02 |  0.35E-02 |  -0.33E-01 |  0.16E-03 |             . |        0.948 s |        0.931 s
  SCF    3 : -0.18E-02 |  0.24E-02 |  -0.74E-01 |  0.16E-03 |             . |        0.915 s |        0.906 s
  SCF    4 : -0.18E-02 |  0.11E-02 |  -0.58E-01 |  0.48E-04 |             . |        0.901 s |        0.887 s
  SCF    5 : -0.16E-02 |  0.28E-03 |   0.53E-02 | -0.73E-05 |             . |        0.891 s |        0.878 s
  SCF    6 : -0.15E-02 |  0.80E-04 |   0.20E-02 | -0.17E-05 |             . |        0.889 s |        0.884 s
  SCF    7 : -0.14E-02 |  0.33E-04 |   0.55E-03 | -0.81E-06 |             . |        0.891 s |        0.873 s
  SCF    8 : -0.14E-02 |  0.14E-04 |  -0.31E-03 | -0.34E-06 |      0.48E+01 |        1.022 s |        1.005 s
  SCF    9 : -0.14E-02 |  0.58E-05 |  -0.81E-04 | -0.30E-06 |      0.13E-03 |        1.997 s |        1.982 s

  Total energy components:
  | Sum of eigenvalues            :       -1179.89962264 Ha      -32106.70230299 eV
  | XC energy correction          :        -281.05149892 Ha       -7647.80040149 eV
  | XC potential correction       :         361.23142088 Ha        9829.60708708 eV
  | Free-atom electrostatic energy:        -924.07166973 Ha      -25145.26951054 eV
  | Hartree energy correction     :         -36.53633233 Ha        -994.20418735 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :       -2060.32770274 Ha      -56064.36931529 eV
  | Total energy, T -> 0          :       -2060.32770274 Ha      -56064.36931529 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -2060.32770274 Ha      -56064.36931529 eV

  Derived energy quantities:
  | Kinetic energy                :        2052.57433232 Ha       55853.38937160 eV
  | Electrostatic energy          :       -3831.85053614 Ha     -104269.95828540 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.46393316 Ha          12.62426365 eV
  | Sum of eigenvalues per atom                           :        -401.33377879 eV
  | Total energy (T->0) per atom                          :        -700.80461644 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -700.80461644 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -6.66230345 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -3.66198695 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.00031649 eV between HOMO at k-point 2 and LUMO at k-point 4
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.08288482 eV for k_point 1 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Self-consistency cycle converged.


  |   0.000000    498.632    406.568    486.364     -6.450     17.905     -6.639
  |   0.003624    498.611    406.549    486.341     -6.450     17.905     -6.639
  |   0.019427    498.025    406.035    485.710     -6.439     17.900     -6.630
  |   0.049278    494.755    403.164    482.183     -6.381     17.873     -6.581
  |   0.095887    484.268    393.975    470.865     -6.194     17.776     -6.420
  |   0.163858    458.869    371.843    443.445     -5.746     17.482     -6.012
  |   0.260739    408.534    328.607    389.366     -4.871     16.618     -5.153
  |   0.399006    326.292    260.233    303.288     -3.488     14.279     -3.701
  |   0.600000    219.847    176.424    199.094     -1.876      9.561     -1.941
  |   0.902242    120.106    100.983    109.188     -0.683      4.172     -0.653
  |   1.380693     55.325     50.082     52.161     -0.167      1.131     -0.146
  |   2.197021     22.531     21.568     21.952     -0.030      0.208     -0.025
  |   3.754417      7.838      7.717      7.766     -0.004      0.026     -0.003
  |   7.305481      2.084      2.075      2.079     -0.000      0.002     -0.000
  |  18.530638      0.325      0.324      0.324     -0.000      0.000     -0.000
  |  99.337689      0.011      0.011      0.011     -0.000      0.000     -0.000
  | ATOM   1  C   38.220016         10.609015
  | ATOM   2  H    2.192230          2.310825
  | ATOM   3  H    1.728062          1.978968
  | ATOM   4  H    1.938389          2.129265
  | ATOM   5  C   40.466697         11.174444
  | ATOM   6  O   12.305274          4.473267
  | ATOM   7  N   21.558193          6.741211
  | ATOM   8  H    2.197622          2.327804
  | ATOM   9  C   37.592021         10.346569
  | ATOM  10  C   29.050554          8.583974
  | ATOM  11  H    2.025822          2.164119
  | ATOM  12  C   32.509854          9.274697
  | ATOM  13  H    2.241026          2.391569
  | ATOM  14  C   30.336286          8.743407
  | ATOM  15  H    2.112560          2.320977
  | ATOM  16  C   29.558318          8.629508
  | ATOM  17  H    2.147559          2.256943
  | ATOM  18  C   35.291705          9.913456
  | ATOM  19  O   15.162343          5.307881
  | ATOM  20  H    3.884749          3.430406
  | ATOM  21  C   38.607874         10.606644
  | ATOM  22  H    1.961515          2.167346
  | ATOM  23  H    2.059750          2.194872
  | ATOM  24  H    2.154652          2.259350
  | ATOM  25  C   43.761516         11.670176
  | ATOM  26  O   13.184878          4.694065
  | ATOM  27  N   21.945667          6.755913
  | ATOM  28  H    2.366739          2.419655
  | ATOM  29  C   38.411752         10.423204
  | ATOM  30  C   31.656983          9.003357
  | ATOM  31  H    2.315901          2.422760
  | ATOM  32  C   30.464074          8.766735
  | ATOM  33  H    2.222266          2.364055
  | ATOM  34  C   27.968531          8.309490
  | ATOM  35  H    2.161077          2.311110
  | ATOM  36  C   32.428561          9.331620
  | ATOM  37  H    2.248772          2.360394
  | ATOM  38  C   34.874984          9.847206
  | ATOM  39  O   13.442246          4.790231
  | ATOM  40  H    3.079463          2.991940
  | ATOM  41  C   36.467145         10.241108
  | ATOM  42  H    2.084174          2.265581
  | ATOM  43  H    2.163889          2.316458
  | ATOM  44  H    1.743631          1.959971
  | ATOM  45  C   41.405447         11.309397
  | ATOM  46  O   12.588992          4.519324
  | ATOM  47  N   20.761790          6.503981
  | ATOM  48  H    2.191057          2.331675
  | ATOM  49  C   39.111432         10.699257
  | ATOM  50  C   32.512779          9.226868
  | ATOM  51  H    2.616028          2.608152
  | ATOM  52  C   31.087518          8.852717
  | ATOM  53  H    2.418541          2.428490
  | ATOM  54  C   30.398228          8.770851
  | ATOM  55  H    2.161742          2.297404
  | ATOM  56  C   31.052254          8.948632
  | ATOM  57  H    2.517375          2.554629
  | ATOM  58  C   34.256090          9.713986
  | ATOM  59  O   15.029932          5.268158
  | ATOM  60  H    4.010088          3.502731
  | ATOM  61  C   40.998198         11.011966
  | ATOM  62  H    1.757403          1.963593
  | ATOM  63  H    2.375583          2.404704
  | ATOM  64  H    2.398718          2.479925
  | ATOM  65  C   41.392410         11.292277
  | ATOM  66  O   12.350638          4.463332
  | ATOM  67  N   22.040120          6.868853
  | ATOM  68  H    2.359718          2.421433
  | ATOM  69  C   37.133584         10.220693
  | ATOM  70  C   29.653143          8.602696
  | ATOM  71  H    2.165411          2.325024
  | ATOM  72  C   31.067744          8.922662
  | ATOM  73  H    2.260650          2.387154
  | ATOM  74  C   29.622368          8.595227
  | ATOM  75  H    2.181887          2.300387
  | ATOM  76  C   33.561653          9.517153
  | ATOM  77  H    2.430536          2.468917
  | ATOM  78  C   35.400836          9.955144
  | ATOM  79  O   14.886677          5.213982
  | ATOM  80  H    3.642305          3.321590
  Removing unitary transformations (pure translations, rotations) from forces on atoms.
  Atomic forces before filtering:
  | Net force on center of mass :  -0.258587E-02 -0.421394E-02  0.191096E-02 eV/A
  Atomic forces after filtering:
  | Net force on center of mass :   0.446015E-15 -0.142725E-14 -0.434865E-15 eV/A

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.560695509254567E+05 eV
  | Total energy corrected        :         -0.560695509254567E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.560695509254567E+05 eV
  Total atomic forces (unitary forces cleaned) [eV/Ang]:
  |    1         -0.155972290203301E+01         -0.203762093875740E+00         -0.678480090007248E+00
  |    2          0.123777480453155E+01         -0.216939203618208E+00         -0.110422480460689E+01
  |    3          0.760140300732932E+00         -0.384811769391086E+00          0.600662675363564E+00
  |    4          0.489187356044229E-01          0.590669324057634E+00          0.280664159509193E+00
  |    5         -0.389921128443701E-01         -0.730440920289791E+00          0.178172940575287E+00
  |    6         -0.607281541533070E-01          0.358074572948115E+00          0.535388155520166E+00
  |    7         -0.103919159958797E+01          0.768141083934347E-01          0.389194553914190E+00
  |    8          0.700940372076102E+00          0.367319101179064E+00          0.599887247945271E+00
  |    9         -0.565764441535027E+00          0.623747412291068E+00         -0.986837702560754E+00
  |   10          0.147459797247507E+01         -0.221619268807397E+00          0.298245757007341E+00
  |   11         -0.114943613933814E+01          0.528980899031796E+00          0.239044527631678E-01
  |   12          0.293406169311480E+00         -0.717075565870739E+00         -0.491892657635165E+00
  |   13         -0.606262493035823E-01         -0.584292222208517E-02         -0.552610378204280E+00
  |   14         -0.425778034325416E+00          0.621880629178565E+00          0.100749700187057E+01
  |   15          0.944782452097951E+00          0.219641422154587E+00          0.980373581750976E+00
  |   16         -0.933265843074792E+00         -0.477292496785387E+00         -0.257053105833190E+01
  |   17          0.406641635661820E+00         -0.123458968407455E+00         -0.385118030839800E-02
  |   18          0.350271200023301E+00         -0.785260268834346E+00          0.103892759432296E+01
  |   19         -0.866504415323818E+00          0.472217647162320E+00          0.118721061469657E-01
  |   20          0.301032909014357E+00          0.517912115187976E+00          0.233390157911379E+00
  |   21         -0.289175892565501E+00          0.478281907768413E+00          0.861880043345422E+00
  |   22         -0.426974421833499E-01         -0.499329337545778E+00          0.145338858274861E+00
  |   23         -0.979149656657039E-01          0.228937195363506E+00          0.373490856841355E+00
  |   24          0.126342740141280E+01         -0.165882740373247E+00         -0.292220500492098E+00
  |   25          0.121823437734192E+00         -0.466106300995744E+00          0.928741318556596E+00
  |   26         -0.146339981535282E+01          0.111599579819832E+00         -0.929612730759760E+00
  |   27         -0.511601520348867E+00         -0.793614704089679E-01         -0.706129477785982E+00
  |   28          0.719277380346623E-01          0.219402802987141E+00         -0.123665871635852E+00
  |   29          0.171342430209869E+01         -0.501419820573361E+00          0.482204603920258E-01
  |   30          0.205681370641017E+00          0.659185972396003E+00          0.205155006819204E+00
  |   31          0.255467666051170E+00          0.249844125264396E-01          0.842173671307449E-01
  |   32         -0.123736326214285E+01         -0.501419476010495E-01         -0.126679996163815E+01
  |   33         -0.258938031449682E+00         -0.262475897697857E-01          0.441943667109373E-01
  |   34          0.435570757107340E+00          0.591325169914036E+00          0.574824573848523E-01
  |   35         -0.117494760643512E+00          0.470328297162476E+00         -0.350340797114989E+00
  |   36         -0.313970975826543E+01         -0.272834387183437E+00         -0.139128621905534E+01
  |   37          0.130244356277210E+01         -0.267397002983609E+00          0.734663896739083E+00
  |   38          0.287846105459439E+01          0.239618573501273E+00          0.151960353161067E+01
  |   39          0.381546117215180E+00         -0.114613564603283E+00         -0.675099060036904E-01
  |   40         -0.936168095141802E+00         -0.406581802705193E+00          0.757902448353175E+00
  |   41          0.108915672357500E+01         -0.763456415416878E+00          0.102207579457518E+01
  |   42         -0.168774779821920E+00          0.139927630506692E+00         -0.224301864247477E+00
  |   43         -0.380492937529074E+00          0.465123792404920E+00         -0.224664263552062E+00
  |   44         -0.771037098950385E+00         -0.143142692151909E+00         -0.486018867566445E+00
  |   45          0.163754825720155E+01         -0.293761484245674E+00         -0.133476404694576E+01
  |   46         -0.155389385734005E+01         -0.271329106022473E+00          0.346626507244421E+00
  |   47          0.106779331910797E+01          0.151553342276957E+01          0.192412709947002E+01
  |   48         -0.697916679995621E+00         -0.658486276086164E-01         -0.248329644927378E+00
  |   49         -0.269664725705034E+00          0.383379264221531E+00          0.142398711633910E+01
  |   50          0.491433308275490E+00         -0.125894197575700E+01         -0.229201188963626E+01
  |   51          0.128010159270322E+00          0.481519067518331E+00          0.173819072530258E+01
  |   52         -0.727282565935637E+00          0.183868092633820E+01          0.234227193880637E+01
  |   53          0.725197453470551E+00         -0.757533315415881E+00         -0.565802214192593E+00
  |   54          0.116511083393364E+00         -0.227773715486440E+00         -0.114120296248159E+01
  |   55          0.272938470958965E+00         -0.447686289938467E+00          0.717820175752368E-01
  |   56          0.479418412254333E-02         -0.285835889907404E+00          0.770662652504399E+00
  |   57         -0.113648742591144E+00         -0.521953427206804E-02         -0.860473799025786E+00
  |   58          0.177117368631584E+00         -0.110665082685860E+01         -0.170118334798423E+01
  |   59         -0.228221599531418E+01          0.332408254138161E+00         -0.141177098854333E+01
  |   60          0.702849316696721E+00         -0.608456869107962E-01          0.742786365442167E+00
  |   61         -0.450730707872142E+00         -0.550989170210172E+00         -0.727571443202314E+00
  |   62          0.478649098520223E+00          0.108272876534691E+00          0.172253101567517E+00
  |   63          0.140398303363178E+00          0.119039143119388E+01          0.176510641884735E+00
  |   64          0.168898838391808E-01         -0.344758275269187E+00         -0.565232143059952E+00
  |   65          0.727727048266132E+00          0.251511876133314E+00         -0.948178002920778E+00
  |   66          0.267450072328460E+00         -0.335720551638221E+00          0.827174185752385E+00
  |   67         -0.909823213709809E+00          0.657603913860638E-02         -0.402479262015928E+00
  |   68         -0.283902677489893E+00         -0.150756663383088E+00          0.432159388675808E+00
  |   69          0.649938579461831E-01         -0.195002461766981E-02          0.754039782543968E+00
  |   70         -0.215776689824243E+00         -0.749821591988798E-01         -0.111544171396315E+00
  |   71          0.838055723041964E+00          0.324027158162237E-01          0.442384610396668E+00
  |   72          0.247982424191079E+00          0.822454506548644E+00         -0.124628000302373E+01
  |   73         -0.655324416993981E+00         -0.285771623192896E-01         -0.270071279439901E+00
  |   74         -0.191704393492984E+01         -0.607521188149064E+00         -0.181682025855046E+01
  |   75         -0.216298056394869E-02          0.280139528112812E+00          0.364560198143951E-01
  |   76          0.998334697977832E+00          0.692294029879752E-01          0.149041114167947E+01
  |   77         -0.719853353046910E-01         -0.493131053568533E+00          0.419062315585684E+00
  |   78          0.198099873807541E+00         -0.965465400582040E+00          0.154868130009936E+01
  |   79          0.130742406435837E+01         -0.337242834404913E+00         -0.575673483182740E+00
  |   80         -0.581483876384189E+00          0.977067608791721E+00          0.496535700161103E-01

  Save eigenvectors for extrapolation
  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       16.682 s          16.958 s

------------------------------------------------------------
  Molecular dynamics: Attempting to update all nuclear coordinates.

  Removing unitary transformations (pure translations, rotations) from forces on atoms.
  Atomic forces before filtering:
  | Net force on center of mass :   0.446015E-15 -0.142725E-14 -0.434865E-15 eV/A
  Atomic forces after filtering:
  | Net force on center of mass :  -0.178406E-15 -0.142725E-14 -0.434865E-15 eV/A
------------------------------------------------------------
  Advancing structure using Born-Oppenheimer Molecular Dynamics:
  Complete information for previous time-step:
  | Time step number          :        2
  | Simulation time           :           0.100000000000000E-02 ps
  | Electronic free energy    :          -0.560695509254567E+05 eV
  | Temperature (nuclei)      :           0.325327877295065E+03 K
  | Nuclear kinetic energy    :           0.336415429238600E+01 eV
  | Total energy (el.+nuc.)   :          -0.560661867711643E+05 eV
------------------------------------------------------------
  Atomic structure (and velocities) as used in the preceding time step:
                      x [A]             y [A]             z [A]       Atom
   atom               8.29462972        5.27032939        9.63640302  C
     velocity           1.10404077         -1.73605204          6.85741838
   atom               7.32668900        5.53579741       10.19596318  H
     velocity           2.00220320         -3.39529576         -7.07512118
   atom               8.94023002        4.77799732       10.33451910  H
     velocity         -23.15822445         -2.51766139         -8.17789225
   atom               8.80828482        6.13644233        9.22190746  H
     velocity          -0.32175596         14.27987030         -8.62757939
   atom               8.04585015        4.36925519        8.41837582  C
     velocity          -4.38552128         -3.47573831          1.32899896
   atom               6.89560615        4.09084002        7.99933414  O
     velocity          -2.00684607         -6.93602062         -0.93810140
   atom               9.13828468        3.81322834        7.78566750  N
     velocity          -1.69098681         -3.49495478          0.77391051
   atom              10.05913105        3.91481507        8.18387392  H
     velocity           6.61452359         -6.74647841         -6.97858535
   atom               9.08308194        2.93775978        6.69111697  C
     velocity          -2.10105328          3.51207621         -2.08169962
   atom               7.93933930        2.87885346        5.86029811  C
     velocity           3.54423080          0.24215097         -1.61961932
   atom               7.10357081        3.42135975        6.19567314  H
     velocity           4.64161651        -26.59873353         26.90172000
   atom               7.92823146        2.15158992        4.68884151  C
     velocity           3.30425914          2.64812126          0.56400986
   atom               6.96986151        2.07336939        4.19071094  H
     velocity         -17.59885765         -1.31845714          1.34936612
   atom               3.14452182        2.26135714        6.25110866  C
     velocity           7.60708228         -4.08928335        -11.07733752
   atom               4.07515423        2.32104166        6.75113936  H
     velocity         -13.97844687         20.15737619         -5.64671009
   atom               3.11634492        1.46410061        5.16315549  C
     velocity          -3.76243914          1.63093363          6.98448278
   atom               3.97184351        0.87843254        4.87864410  H
     velocity         -12.42776447        -13.31898229        -28.90545868
   atom               9.06653206        1.41396630        4.28655868  C
     velocity          -2.23283372         -6.48671949          5.83456417
   atom               1.93183897        0.50287884        3.26604096  O
     velocity          -2.47246775         -0.82717556          4.71989695
   atom               2.80498855        0.05109987        2.99322506  H
     velocity          20.62730026         24.54398500        -33.02916683
   atom               6.28923147        0.32373670        7.46980789  C
     velocity          -1.68926808         -0.96176839         -0.55243420
   atom               6.30156865        8.78177413        6.82796777  H
     velocity           5.28724660        -19.39943017         17.44655230
   atom               6.87475837        1.06627179        6.91313860  H
     velocity          -4.60178062        -19.97615440         10.46276340
   atom               5.20031580        0.62945926        7.60319095  H
     velocity          -1.25129450          4.65753071         23.93063533
   atom               6.88173503        9.32543034        8.86314322  C
     velocity           2.74362578          7.01828512          2.70713397
   atom               8.09816200        0.03033458        9.23922805  O
     velocity           3.76913838          6.10545424         -0.18157720
   atom               5.87757710        8.89206509        9.71116500  N
     velocity           7.02381434         -7.42448074          4.26076607
   atom               4.94601093        8.92328738        9.27891477  H
     velocity          -3.19129762         -7.57780134         19.96824880
   atom               5.81614518        8.04214648       10.83958280  C
     velocity          -4.00146807         -1.79436325          3.10661985
   atom              11.75628934        7.26102246       11.10884671  C
     velocity          -1.13650522          2.36856415          2.91828258
   atom              10.82372234        7.38295324       10.54383974  H
     velocity          -0.09422446        -18.96280654        -33.00918236
   atom               6.28999367        6.35647096        0.57447297  C
     velocity          11.61128478         -5.05831126         -0.02205330
   atom               5.43950092        5.71684481        0.77601292  H
     velocity         -23.12948192          8.03072576        -10.09170125
   atom               1.46411467        7.81615036        0.01102655  C
     velocity           1.08959168          4.79709575         -0.65144510
   atom               7.91674507        8.35392640       11.41683629  H
     velocity          18.57627233        -18.91414705        -22.00913288
   atom               1.54126596        6.91793623        1.05578063  C
     velocity          11.52433473          2.15011212         -2.43876016
   atom               2.36525603        6.85225025        1.70247895  H
     velocity          -2.03891461         16.01847781         28.01520030
   atom               7.43872708        6.13458569        1.26056971  C
     velocity           1.52634772          0.18917502         -3.34844369
   atom               7.56501804        5.18391282        2.22759105  O
     velocity          -4.52477590         -2.95519309          9.14329976
   atom               6.66515129        4.99230586        2.54525716  H
     velocity         -21.37917831         -9.85116155          6.16906526
   atom               3.80754161        3.82259043        2.21354615  C
     velocity           0.29138836         -6.35217613         -6.42470435
   atom               4.39677971        4.09327778        1.33689221  H
     velocity           4.19556259        -10.65698675         12.68581017
   atom               4.23044943        2.83247237        2.53139704  H
     velocity           7.68397293         19.15574340         13.01547552
   atom               2.75606588        3.71186187        2.03574936  H
     velocity         -11.58027021          4.89055463         16.71199556
   atom               4.07806146        4.77486674        3.35245111  C
     velocity          -6.77396252         -8.49300424          1.36733206
   atom               5.26913861        5.18072219        3.54528868  O
     velocity          -2.02249218         -5.53729624          5.58464207
   atom               2.98899939        5.12889118        4.04226002  N
     velocity          -4.01032308          4.07744740         -7.52153027
   atom               2.09157868        4.79014920        3.73912388  H
     velocity         -18.31095819        -13.52119044          4.99725718
   atom               3.06453655        6.05965705        5.15613072  C
     velocity           2.66084638          5.99497815         -5.33880442
   atom               9.26837875        7.17695946        5.23137164  C
     velocity           3.95343753         -0.59066060          4.48041242
   atom               8.69362053        7.27736336        4.24500153  H
     velocity          19.02626173        -11.45203241         14.46734416
   atom               9.35910243        8.06990471        6.28136749  C
     velocity          -1.46710013          0.45572959         -4.18088252
   atom               8.63108631        8.92090012        6.40651190  H
     velocity         -14.14366107        -10.97037749        -10.69343534
   atom               3.91777228        5.88217293        6.28161779  C
     velocity          10.33666959          1.03890838         -7.25497838
   atom               4.58647518        5.03681722        6.27689284  H
     velocity          -8.53858190          5.82179908        -14.65911892
   atom               4.01890175        6.78845691        7.33619102  C
     velocity           0.18813320         10.21109973         11.22665388
   atom               4.63198039        6.56448735        8.24303364  H
     velocity          18.46616813         28.54518430          0.73028513
   atom              10.27384367        7.91551447        7.40700980  C
     velocity          -3.98607004          5.50955575         -3.19353067
   atom              10.46085832        8.74412072        8.48980307  O
     velocity           0.57046847         -3.52230994         -7.23598288
   atom               9.52578268        9.19552217        8.57184850  H
     velocity           6.28483771         42.67078308         -8.22408909
   atom               5.63938043        8.35709335        4.10672919  C
     velocity          -3.24624121         -2.71748866         -3.31016966
   atom               6.71689537        8.29781613        4.21036713  H
     velocity         -17.10486352          7.39599874        -11.79459113
   atom               5.28310440        7.27674221        4.01459723  H
     velocity         -17.14838488         26.51172448        -19.17924853
   atom               5.22264179        8.83959954        5.01992173  H
     velocity          -7.96740976         -1.10629781          3.61832313
   atom               5.30244064        9.11864888        2.82199985  C
     velocity           2.54355817          5.11890306          0.19715665
   atom               4.15618822        9.17004471        2.29728585  O
     velocity          -6.86052319         -5.41046672         -2.08657552
   atom               6.34730622        0.41301009        2.15895343  N
     velocity           4.18655492          1.18188816         -2.80940901
   atom               7.33427743        0.31285454        2.45169242  H
     velocity          38.02081425         17.45798752          8.71959588
   atom               6.23692688        1.24225797        0.98064487  C
     velocity          -0.24748799          6.62900829         -0.06037749
   atom               0.30475454        1.92777010        0.58843483  C
     velocity          -2.92172150          1.66524707         -3.59184105
   atom               1.21518107        1.73170838        1.10940596  H
     velocity           4.22559940         22.15230854         13.29402675
   atom               5.82629383        2.81242470       11.13677728  C
     velocity          -4.29823791          2.12061601         -9.27723160
   atom               6.80033171        3.31047338       10.95855582  H
     velocity         -29.48761609         13.41509740          5.69981357
   atom               5.09905663        1.51178830        0.24655369  C
     velocity          -0.59803864          1.48872697         -5.73471901
   atom               4.20699588        0.92361320        0.47141478  H
     velocity          -8.11569287         23.62494300         -6.81591057
   atom              10.58965652        2.31041859       10.64666666  C
     velocity           2.90519122          0.73171512          3.38153694
   atom               9.70604544        2.47841903       10.01899850  H
     velocity         -18.19745442        -16.10111735        -12.63776280
   atom              11.74281447        3.03386652       10.30510029  C
     velocity          -2.22476457          4.68564760          2.17912037
   atom               4.60714165        3.88056275        9.24739547  O
     velocity           0.65672497         -3.08111881          8.41144471
   atom               5.54070792        3.82401439        8.81315491  H
     velocity         -14.32343936          4.50353500         19.37790507
------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20191115, Time     :  203119.803
------------------------------------------------------------
  | Extrapolation coeffs:  3.00E+00 -3.00E+00  1.00E+00
  Mapping all atomic coordinates to central unit cell.

  Initializing the k-points
          Using symmetry for reducing the k-points
  | k-points reduced from:        8 to        8
  | Number of k-points                             :         8
  The eigenvectors in the calculations are REAL.
  | Number of basis functions in the Hamiltonian integrals :      5426
  | Number of basis functions in a single unit cell        :       796
  | Consuming          5 KiB for k_phase.
  | Number of super-cells (origin) [n_cells]                     :         175
  | Number of super-cells (after PM_index) [n_cells]             :          42
  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:          42
  | Size of matrix packed + index [n_hamiltonian_matrix_size] :     1049763
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
  | Species        1: outer_partition_radius set to              5.054417573612229 AA .
  | Species        2: outer_partition_radius set to              5.019602836301480 AA .
  | Species        3: outer_partition_radius set to              5.048384829883283 AA .
  | Species        4: outer_partition_radius set to              5.043624274424571 AA .
  | The sparse table of interatomic distances needs       5117.84 kbyte instead of     18313.35 kbyte of memory.
  | Net number of integration points:   431624
  | of which are non-zero points    :   343390
  Renormalizing the initial density to the exact electron count on the 3D integration grid.
  | Initial density: Formal number of electrons (from input files) :     320.0000000000
  | Integrated number of electrons on 3D grid     :     319.9968847021
  | Charge integration error                      :      -0.0031152979
  | Normalization factor for density and gradient :       1.0000097354
  Calculating total energy contributions from superposition of free atom densities.
  Initialize hartree_potential_storage
  Max. number of atoms included in rho_multipole:           80
  Integrating overlap matrix.
  Time summed over all CPUs for integration: real work       24.776 s, elapsed       29.107 s
  Normalizing  ScaLAPACK eigenvectors

  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
  | Time for scf. reinitialization             :        1.005 s           1.004 s
  | Boundary condition initialization          :        0.452 s           0.452 s
  | Integration                                :        0.134 s           0.133 s
  | Grid partitioning                          :        0.164 s           0.163 s
  | Preloading free-atom quantities on grid    :        0.177 s           0.176 s
  | Free-atom superposition energy             :        0.018 s           0.018 s
  | K.-S. eigenvector reorthonormalization     :        0.057 s           0.045 s
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 : -0.14E-02 |  0.99E+00 |  -0.32E+05 | -0.56E+05 |             . |        0.818 s |        0.817 s
  SCF    2 : -0.13E-02 |  0.11E-02 |   0.25E-01 | -0.14E-04 |             . |        0.877 s |        0.861 s
  SCF    3 : -0.12E-02 |  0.72E-03 |   0.43E-01 | -0.33E-04 |             . |        0.880 s |        0.870 s
  SCF    4 : -0.13E-02 |  0.32E-03 |   0.22E-01 | -0.13E-04 |             . |        0.883 s |        0.869 s
  SCF    5 : -0.13E-02 |  0.89E-04 |  -0.19E-02 |  0.27E-05 |             . |        0.883 s |        0.866 s
  SCF    6 : -0.14E-02 |  0.25E-04 |  -0.17E-02 |  0.11E-05 |             . |        0.886 s |        0.868 s
  SCF    7 : -0.14E-02 |  0.11E-04 |  -0.41E-03 |  0.38E-06 |             . |        0.887 s |        0.874 s
  SCF    8 : -0.14E-02 |  0.42E-05 |   0.22E-03 | -0.62E-07 |      0.48E+01 |        1.006 s |        0.991 s
  SCF    9 : -0.14E-02 |  0.17E-05 |   0.12E-04 | -0.46E-07 |      0.44E-04 |        2.001 s |        1.986 s

  Total energy components:
  | Sum of eigenvalues            :       -1179.86760573 Ha      -32105.83107870 eV
  | XC energy correction          :        -281.04375650 Ha       -7647.58971940 eV
  | XC potential correction       :         361.22147442 Ha        9829.33643016 eV
  | Free-atom electrostatic energy:        -924.11698570 Ha      -25146.50262094 eV
  | Hartree energy correction     :         -36.52086648 Ha        -993.78334017 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :       -2060.32774000 Ha      -56064.37032905 eV
  | Total energy, T -> 0          :       -2060.32774000 Ha      -56064.37032905 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -2060.32774000 Ha      -56064.37032905 eV

  Derived energy quantities:
  | Kinetic energy                :        2052.54145779 Ha       55852.49481018 eV
  | Electrostatic energy          :       -3831.82544129 Ha     -104269.27541982 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.46386110 Ha          12.62230279 eV
  | Sum of eigenvalues per atom                           :        -401.32288848 eV
  | Total energy (T->0) per atom                          :        -700.80462911 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -700.80462911 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -6.66324258 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -3.65962152 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.00362106 eV between HOMO at k-point 2 and LUMO at k-point 4
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.08688763 eV for k_point 4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Self-consistency cycle converged.


  |   0.000000    498.961    406.218    486.430     -6.065     17.834     -6.314
  |   0.003624    498.939    406.199    486.407     -6.065     17.834     -6.314
  |   0.019427    498.353    405.685    485.776     -6.055     17.829     -6.305
  |   0.049278    495.080    402.818    482.251     -6.001     17.801     -6.257
  |   0.095887    484.580    393.641    470.940     -5.826     17.701     -6.100
  |   0.163858    459.149    371.541    443.536     -5.408     17.401     -5.703
  |   0.260739    408.747    328.373    389.493     -4.592     16.529     -4.869
  |   0.399006    326.393    260.106    303.456     -3.299     14.181     -3.467
  |   0.600000    219.828    176.398    199.244     -1.783      9.468     -1.791
  |   0.902242    120.052    100.992    109.262     -0.653      4.117     -0.591
  |   1.380693     55.303     50.088     52.182     -0.161      1.114     -0.130
  |   2.197021     22.529     21.571     21.957     -0.029      0.205     -0.022
  |   3.754417      7.838      7.718      7.767     -0.004      0.026     -0.003
  |   7.305481      2.084      2.076      2.079     -0.000      0.002     -0.000
  |  18.530638      0.325      0.324      0.325     -0.000      0.000     -0.000
  |  99.337689      0.011      0.011      0.011     -0.000      0.000     -0.000
  | ATOM   1  C   38.164704         10.601821
  | ATOM   2  H    2.166028          2.292287
  | ATOM   3  H    1.685659          1.941326
  | ATOM   4  H    1.987485          2.168397
  | ATOM   5  C   40.349534         11.157916
  | ATOM   6  O   12.268164          4.461276
  | ATOM   7  N   21.567701          6.741380
  | ATOM   8  H    2.217870          2.341656
  | ATOM   9  C   37.559226         10.354740
  | ATOM  10  C   28.849556          8.534229
  | ATOM  11  H    2.029973          2.167193
  | ATOM  12  C   32.649569          9.297911
  | ATOM  13  H    2.282795          2.421142
  | ATOM  14  C   30.282787          8.735457
  | ATOM  15  H    2.079275          2.295638
  | ATOM  16  C   29.559998          8.624151
  | ATOM  17  H    2.169368          2.270858
  | ATOM  18  C   35.259827          9.901791
  | ATOM  19  O   15.387243          5.372702
  | ATOM  20  H    3.974324          3.477294
  | ATOM  21  C   38.413066         10.573996
  | ATOM  22  H    1.969921          2.174865
  | ATOM  23  H    2.013904          2.159059
  | ATOM  24  H    2.156182          2.260535
  | ATOM  25  C   43.756611         11.672316
  | ATOM  26  O   13.133188          4.679896
  | ATOM  27  N   21.882963          6.738540
  | ATOM  28  H    2.363109          2.417145
  | ATOM  29  C   38.417772         10.422532
  | ATOM  30  C   31.797730          9.031762
  | ATOM  31  H    2.354112          2.447439
  | ATOM  32  C   30.464905          8.759585
  | ATOM  33  H    2.257224          2.390425
  | ATOM  34  C   27.951536          8.305359
  | ATOM  35  H    2.178688          2.322326
  | ATOM  36  C   32.539588          9.355181
  | ATOM  37  H    2.287218          2.384130
  | ATOM  38  C   34.835366          9.835474
  | ATOM  39  O   13.578771          4.830488
  | ATOM  40  H    3.137051          3.023955
  | ATOM  41  C   36.299353         10.209669
  | ATOM  42  H    2.057194          2.243849
  | ATOM  43  H    2.127304          2.288837
  | ATOM  44  H    1.768623          1.979081
  | ATOM  45  C   41.324538         11.300214
  | ATOM  46  O   12.617384          4.528797
  | ATOM  47  N   20.788187          6.511793
  | ATOM  48  H    2.236774          2.362175
  | ATOM  49  C   39.041571         10.691871
  | ATOM  50  C   32.412417          9.199220
  | ATOM  51  H    2.565375          2.572697
  | ATOM  52  C   31.295038          8.890437
  | ATOM  53  H    2.404617          2.421000
  | ATOM  54  C   30.321956          8.764756
  | ATOM  55  H    2.135561          2.276732
  | ATOM  56  C   31.041589          8.952784
  | ATOM  57  H    2.510579          2.549723
  | ATOM  58  C   34.240869          9.702884
  | ATOM  59  O   14.994333          5.260502
  | ATOM  60  H    4.024096          3.511214
  | ATOM  61  C   40.659111         10.949851
  | ATOM  62  H    1.725690          1.938006
  | ATOM  63  H    2.319587          2.363932
  | ATOM  64  H    2.416828          2.495416
  | ATOM  65  C   41.513172         11.316306
  | ATOM  66  O   12.502706          4.512882
  | ATOM  67  N   22.271267          6.923469
  | ATOM  68  H    2.450704          2.483073
  | ATOM  69  C   37.022786         10.192124
  | ATOM  70  C   29.711394          8.613451
  | ATOM  71  H    2.194265          2.345221
  | ATOM  72  C   30.885889          8.887559
  | ATOM  73  H    2.219812          2.357845
  | ATOM  74  C   29.537184          8.574456
  | ATOM  75  H    2.170347          2.291559
  | ATOM  76  C   33.681012          9.542799
  | ATOM  77  H    2.476924          2.503208
  | ATOM  78  C   35.389444          9.953182
  | ATOM  79  O   14.769961          5.178327
  | ATOM  80  H    3.571778          3.284380
  Removing unitary transformations (pure translations, rotations) from forces on atoms.
  Atomic forces before filtering:
  | Net force on center of mass :   0.246819E-02 -0.375981E-02  0.340361E-02 eV/A
  Atomic forces after filtering:
  | Net force on center of mass :  -0.446015E-15  0.178406E-15  0.724775E-15 eV/A

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.560695525629040E+05 eV
  | Total energy corrected        :         -0.560695525629040E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.560695525629040E+05 eV
  Total atomic forces (unitary forces cleaned) [eV/Ang]:
  |    1         -0.162061322283865E+01          0.142807606345802E+00         -0.118916875023197E+01
  |    2          0.111915061806633E+01         -0.175945915217592E+00         -0.101660914593695E+01
  |    3          0.102560668667216E+01         -0.543352815831929E+00          0.860758198300264E+00
  |    4         -0.697683371473184E-01          0.320638360097119E+00          0.411264102950554E+00
  |    5          0.307449410083766E-01         -0.707104499767361E+00          0.186100178652016E+00
  |    6         -0.582606599144224E-01          0.386171384101780E+00          0.568336094091030E+00
  |    7         -0.898274291364297E+00          0.900367798170598E-01          0.438699038964326E+00
  |    8          0.548453915548786E+00          0.372762772551686E+00          0.566691849990026E+00
  |    9         -0.347963301772989E+00          0.471210071310265E+00         -0.108079147137164E+01
  |   10          0.144407632964096E+01         -0.209230478482897E+00          0.385151207445449E+00
  |   11         -0.120534503491431E+01          0.563231715161964E+00         -0.329994628144288E-02
  |   12         -0.248319343908333E-01         -0.801070476350319E+00         -0.681483638475262E+00
  |   13          0.228284161223073E+00          0.148807743093343E-01         -0.409923098087317E+00
  |   14         -0.809017107251729E+00          0.100130821221086E+01          0.134587068551647E+01
  |   15          0.118112763311392E+01          0.195165121379684E+00          0.105561367113520E+01
  |   16         -0.714047687449498E+00         -0.888661429542944E+00         -0.299943573341837E+01
  |   17          0.286634910600103E+00          0.929796006723822E-02          0.115839321545487E+00
  |   18          0.242308121955670E+00         -0.653558598061046E+00          0.101019041245442E+01
  |   19         -0.642866688733617E+00          0.356255835801742E+00         -0.716231685593110E-01
  |   20          0.124941162335332E+00          0.553195832084962E+00          0.312821265713270E+00
  |   21         -0.418320377179134E+00          0.195334154338276E+00          0.109518617033941E+01
  |   22         -0.854148712912031E-01         -0.398881375562099E+00          0.176531518838158E+00
  |   23          0.565764340813920E-01          0.451575663205569E+00          0.184179440937170E+00
  |   24          0.126840144939600E+01         -0.186870690200540E+00         -0.365946155719864E+00
  |   25          0.954140331820302E-01         -0.530898273366034E+00          0.932086767801819E+00
  |   26         -0.144506688886876E+01          0.142445592413202E+00         -0.918089018867716E+00
  |   27         -0.625088365808899E+00         -0.184574387652058E-01         -0.779368147733993E+00
  |   28          0.141997167390172E+00          0.246350271806489E+00         -0.176190400979097E+00
  |   29          0.185293401528916E+01         -0.461746231581707E+00          0.607888630947634E-01
  |   30          0.672800115467016E-01          0.602523076088870E+00          0.658716257191724E-01
  |   31          0.434542047833457E+00          0.159105289790588E-01          0.261297796016532E+00
  |   32         -0.176198954935516E+01         -0.104159106409018E+00         -0.139150309795456E+01
  |   33          0.399888736850835E-01          0.101892744384240E+00          0.344002621951420E-01
  |   34          0.590241424164589E+00          0.532205038683657E+00          0.853863960570229E-01
  |   35         -0.249237373798103E+00          0.455977924028111E+00         -0.315658014196172E+00
  |   36         -0.310374848631994E+01         -0.326463203323171E+00         -0.121024528225694E+01
  |   37          0.112864923876676E+01         -0.251314230120566E+00          0.560280704123678E+00
  |   38          0.307293550202110E+01          0.944034906365245E-01          0.177860483130641E+01
  |   39          0.606200248093215E-01         -0.739729905296431E-01         -0.765057911460315E-01
  |   40         -0.580364052480198E+00         -0.287442977045934E+00          0.621712604534666E+00
  |   41          0.753162642583939E+00         -0.601513921668572E+00          0.127802507771061E+01
  |   42         -0.802468276801007E-01          0.209145527002343E+00         -0.429430473195544E+00
  |   43         -0.342089394745694E+00          0.225636920168301E+00         -0.202298089472334E+00
  |   44         -0.589197502136415E+00         -0.169845856180649E+00         -0.517717450550333E+00
  |   45          0.179236719698313E+01         -0.194924320022476E+00         -0.137604310506980E+01
  |   46         -0.164802450749538E+01         -0.325431417544073E+00          0.318015405312446E+00
  |   47          0.711161403972189E+00          0.140188388185324E+01          0.185499762836682E+01
  |   48         -0.362464027532299E+00          0.678163130208837E-01         -0.143673684195614E+00
  |   49         -0.138852402262699E+00          0.263283729050281E+00          0.152025360426440E+01
  |   50          0.552844250610886E+00         -0.128236548785985E+01         -0.222408312403217E+01
  |   51         -0.434715466935066E-01          0.539296197532710E+00          0.152072068236372E+01
  |   52         -0.723709021326926E+00          0.182222736400452E+01          0.237738959549002E+01
  |   53          0.715324181870886E+00         -0.699040722730593E+00         -0.538677535835116E+00
  |   54         -0.106682069373566E+00          0.196546691127503E+00         -0.904165406177740E+00
  |   55          0.458892692117355E+00         -0.625429111096735E+00          0.943185095734494E-01
  |   56          0.110324947356543E-01         -0.550521311506128E+00          0.324376164182656E+00
  |   57         -0.122613723691885E+00         -0.376237935925909E-01         -0.810598811301864E+00
  |   58          0.184836559286189E+00         -0.114857272765708E+01         -0.167132805093197E+01
  |   59         -0.241446390947639E+01          0.600814029203136E+00         -0.127286979371545E+01
  |   60          0.835254866905740E+00         -0.239260347099004E+00          0.695774410497610E+00
  |   61         -0.640930672294562E+00         -0.164107812816017E+00         -0.699647044088716E+00
  |   62          0.713472823477068E+00          0.509574280385391E-01          0.220466698710047E+00
  |   63          0.908596165691442E-01          0.881649989799164E+00          0.185912876375209E+00
  |   64          0.595845494111441E-01         -0.379303558699425E+00         -0.640564442996223E+00
  |   65          0.586362948785889E+00          0.247443126819247E+00         -0.101032360342541E+01
  |   66          0.458399210366244E+00         -0.274386927504769E+00          0.849027020490315E+00
  |   67         -0.488768174191989E+00         -0.238673898784634E-01         -0.230330239667250E+00
  |   68         -0.818159520917193E+00         -0.120069397919157E+00          0.285727903795979E+00
  |   69          0.239646740223171E-01         -0.796236821650285E-01          0.749182870465116E+00
  |   70          0.150459798751821E-01         -0.808720538680104E-02         -0.607867253620370E-01
  |   71          0.624950627031297E+00          0.567009713285750E-01          0.313629771063406E+00
  |   72          0.384932133379842E-01          0.649627046429781E+00         -0.102637970238140E+01
  |   73         -0.364086948232368E+00          0.966677647367694E-01         -0.329994908528108E+00
  |   74         -0.180322739444452E+01         -0.561572969421944E+00         -0.172020710450034E+01
  |   75         -0.610208878206879E-01          0.183802920657107E+00          0.710984767656691E-01
  |   76          0.611852197891961E+00          0.107354545035462E+00          0.120430904370817E+01
  |   77          0.240410534257686E+00         -0.502289165373144E+00          0.619687457482547E+00
  |   78          0.194370448324597E+00         -0.106786699626629E+01          0.159449348592651E+01
  |   79          0.102756898594160E+01         -0.190622767001431E+00         -0.611478629521040E+00
  |   80         -0.332894039493315E+00          0.949022263937175E+00         -0.846309041020498E-01

  Save eigenvectors for extrapolation
  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       16.538 s          16.757 s

------------------------------------------------------------
  Molecular dynamics: Attempting to update all nuclear coordinates.

  Removing unitary transformations (pure translations, rotations) from forces on atoms.
  Atomic forces before filtering:
  | Net force on center of mass :  -0.446015E-15  0.178406E-15  0.724775E-15 eV/A
  Atomic forces after filtering:
  | Net force on center of mass :  -0.802828E-15 -0.356812E-15  0.334511E-15 eV/A
------------------------------------------------------------
  Advancing structure using Born-Oppenheimer Molecular Dynamics:
  Complete information for previous time-step:
  | Time step number          :        3
  | Simulation time           :           0.150000000000000E-02 ps
  | Electronic free energy    :          -0.560695525629040E+05 eV
  | Temperature (nuclei)      :           0.325608656806269E+03 K
  | Nuclear kinetic energy    :           0.336705778041686E+01 eV
  | Total energy (el.+nuc.)   :          -0.560661855051236E+05 eV
------------------------------------------------------------
  Atomic structure (and velocities) as used in the preceding time step:
                      x [A]             y [A]             z [A]       Atom
   atom               8.29502512        5.26944090        9.63976360  C
     velocity           0.46532726         -1.74829366          6.48233458
   atom               7.32917119        5.53384018       10.19110434  H
     velocity           7.64263774         -4.33552186        -12.15055757
   atom               8.92956047        4.77627803       10.33114888  H
     velocity         -18.88469551         -4.73888211         -4.68051864
   atom               8.80818248        6.14428904        9.21792950  H
     velocity          -0.37165181         16.46075023         -6.97170346
   atom               8.04365348        4.36744397        8.41905821  C
     velocity          -4.38717758         -3.76444355          1.40215669
   atom               6.89459815        4.08739900        7.99890545  O
     velocity          -2.02478531         -6.82381511         -0.77169950
   atom               9.13734971        3.81148748        7.78608797  N
     velocity          -2.02464335         -3.46622091          0.91648444
   atom              10.06327703        3.91188135        8.18110243  H
     velocity           9.60448951         -4.97536451         -4.18680714
   atom               9.08197460        2.93957846        6.68997702  C
     velocity          -2.28455912          3.73197880         -2.49694589
   atom               7.94125949        2.87895228        5.85951825  C
     velocity           4.13039423          0.15562252         -1.48237128
   atom               7.10451624        3.40869334        6.20915260  H
     velocity          -0.99368656        -23.98492416         26.95102931
   atom               7.92991305        2.15284197        4.68907412  C
     velocity           3.35819747          2.34322884          0.32835826
   atom               6.96098954        2.07270317        4.19072439  H
     velocity         -17.19763007         -1.29682836         -0.95410391
   atom               3.14828261        2.25937494        6.24567116  C
     velocity           7.35909580         -3.76329496        -10.60470580
   atom               4.06929550        2.33138317        6.74948908  H
     velocity          -8.89086261         21.15006316         -0.77432307
   atom               3.11436999        1.46486815        5.16638961  C
     velocity          -4.09327254          1.35660626          5.86585477
   atom               3.96611620        0.87162532        4.86418677  H
     velocity         -10.76866192        -13.59218469        -28.63745623
   atom               9.06545082        1.41064409        4.28958028  C
     velocity          -2.11382479         -6.77568047          6.24609280
   atom               1.93053742        0.50250084        3.26840181  O
     velocity          -2.70002661         -0.70227157          4.71088864
   atom               2.81566241        0.06399158        2.97698975  H
     velocity          21.64671260         27.10728811        -31.72201059
   atom               6.28835779        0.32330385        7.46961822  C
     velocity          -1.83135603         -0.82648467         -0.15939253
   atom               6.30416119        8.77147694        6.83686495  H
     velocity           4.98065687        -21.54896731         18.21683072
   atom               6.87234032        1.05655765        6.91881689  H
     velocity          -4.70070920        -18.34759704         11.79734225
   atom               5.20120193        0.63158953        7.61480660  H
     velocity           4.80770709          3.81334505         22.35555539
   atom               6.88311908        9.32889268        8.86459005  C
     velocity           2.78725403          6.81805462          3.08084794
   atom               8.09993625        0.03339572        9.23906719  O
     velocity           3.33064625          6.14375512         -0.46014414
   atom               5.88104495        8.88834601        9.71323458  N
     velocity           6.82806173         -7.44132642          4.00494428
   atom               4.94450135        8.91976100        9.28875092  H
     velocity          -2.67934700         -6.46319258         19.25065304
   atom               5.81431650        8.04119895       10.84114095  C
     velocity          -3.28522892         -1.98779789          3.12851242
   atom              11.75574174        7.26227294       11.11032645  C
     velocity          -1.08168582          2.62195580          2.97271342
   atom              10.82398092        7.37350173       10.52743592  H
     velocity           1.55706013        -18.86493953        -32.18231884
   atom               6.29567506        6.35393677        0.57433473  C
     velocity          11.00891852         -5.08929986         -0.55592583
   atom               5.42762635        5.72082876        0.77101995  H
     velocity         -23.65345624          8.21175463         -9.90361390
   atom               1.46470321        7.81860829        0.01070660  C
     velocity           1.29560767          5.02273666         -0.62275245
   atom               7.92589261        8.34503210       11.40541252  H
     velocity          17.69863379        -16.69737364        -23.60295620
   atom               1.54671285        6.91898389        1.05442155  C
     velocity          10.27044803          2.02975394         -2.96123114
   atom               2.36579503        6.85993953        1.71736562  H
     velocity           3.77901229         14.77713316         31.11417415
   atom               7.43977930        6.13470434        1.25904808  C
     velocity           2.72157906          0.25625736         -2.68605765
   atom               7.56278442        5.18242658        2.23215761  O
     velocity          -4.45811316         -2.98362515          9.12158738
   atom               6.65334151        4.98689377        2.54924857  H
     velocity         -25.00844049        -11.51205472          9.47066671
   atom               3.80779667        3.81933768        2.21043643  C
     velocity           0.66138519         -6.62630596         -5.96277031
   atom               4.39867554        4.08811672        1.34296672  H
     velocity           3.59962092         -9.82160847         11.12134214
   atom               4.23383613        2.84260679        2.53763595  H
     velocity           5.95473776         20.80882522         11.99369809
   atom               2.74935315        3.71413586        2.04352380  H
     velocity         -14.83549167          4.14153160         14.30992168
   atom               4.07483892        4.77059073        3.35300075  C
     velocity          -6.08512547         -8.59114803          0.82291502
   atom               5.26801023        5.17793309        3.54810713  O
     velocity          -2.50522627         -5.62726626          5.68484615
   atom               2.98708618        5.13106040        4.03866494  N
     velocity          -3.70396420          4.57986418         -6.87071639
   atom               2.08158810        4.78330981        3.74132536  H
     velocity         -20.84858959        -13.51648151          4.05914132
   atom               3.06583990        6.06269304        5.15360431  C
     velocity           2.57880303          6.12484882         -4.74750643
   atom               9.27040481        7.17653771        5.23338169  C
     velocity           4.16316196         -1.10103666          3.57343567
   atom               8.70328684        7.27221351        4.25431506  H
     velocity          19.22857382         -9.00908635         22.26635056
   atom               9.35829585        8.07031721        6.27951225  C
     velocity          -1.75850579          1.19095742         -3.23302308
   atom               8.62488223        8.91450849        6.40048816  H
     velocity         -10.69630210        -14.45615198        -13.33660159
   atom               3.92295231        5.88266951        6.27787570  C
     velocity          10.33864357          1.03263699         -7.66575396
   atom               4.58253248        5.03919244        6.26964917  H
     velocity          -6.78721305          3.25369187        -14.26161837
   atom               4.01899630        6.79353375        7.34188173  C
     velocity           0.19131171         10.04313237         11.44657280
   atom               4.64107749        6.57875370        8.24236917  H
     velocity          17.90076077         28.44265454         -3.26881284
   atom              10.27186842        7.91815812        7.40524221  C
     velocity          -3.91337808          5.05663451         -3.87083914
   atom              10.46097152        8.74238462        8.48607866  O
     velocity          -0.13762187         -3.38161360         -7.64073012
   atom               9.52976611        9.21678475        8.56862525  H
     velocity           9.96572463         41.95258962         -4.78142272
   atom               5.63771205        8.35567928        4.10500104  C
     velocity          -3.46548184         -2.86110308         -3.59680092
   atom               6.70891567        8.30164369        4.20467595  H
     velocity         -14.25195795          7.77705794        -10.85476066
   atom               5.27469820        7.29142245        4.00521882  H
     velocity         -16.59495407         31.47039389        -18.31192107
   atom               5.21867830        8.83863386        5.02105455  H
     velocity          -7.78439632         -2.83907362          0.73269228
   atom               5.30378549        9.12123358        2.82200322  C
     velocity           2.80746960          5.21910923         -0.19617330
   atom               4.15277812        9.16731417        2.29630491  O
     velocity          -6.75109124         -5.50244898         -1.83386469
   atom               6.34932116        0.41360160        2.15751407  N
     velocity           3.94569949          1.17891037         -2.91838694
   atom               7.35294813        0.32140315        2.45656932  H
     velocity          35.38343352         16.80986491         10.43759520
   atom               6.23680966        1.24557227        0.98069040  C
     velocity          -0.22962227          6.61262568          0.24151784
   atom               0.30327201        1.92859520        0.58662771  C
     velocity          -2.96203467          1.64856408         -3.62645062
   atom               1.21829666        1.74282330        1.11658231  H
     velocity           7.72676727         22.36554546         15.10326925
   atom               5.82416961        2.81356760       11.13201352  C
     velocity          -4.24070441          2.41625720         -9.73365457
   atom               6.78480376        3.31714673       10.96108257  H
     velocity         -31.92720243         13.57804723          4.26377575
   atom               5.09856510        1.51247166        0.24350389  C
     velocity          -1.34518846          1.25393536         -6.44506756
   atom               4.20293544        0.93576088        0.46805045  H
     velocity          -8.26690023         24.73521870         -6.55851842
   atom              10.59120937        2.31079140       10.64850709  C
     velocity           3.22856840          0.76717884          3.92272320
   atom               9.69686058        2.46977841       10.01318106  H
     velocity         -17.79439062        -18.48328970        -10.15189708
   atom              11.74172198        3.03611239       10.30634536  C
     velocity          -2.14594394          4.27728923          2.81037070
   atom               4.60756857        3.87899676        9.25155779  O
     velocity           1.00875791         -3.16070195          8.23246489
   atom               5.53285041        3.82743528        8.82290328  H
     velocity         -16.51166675          9.11292303         19.29419968
------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20191115, Time     :  203136.589
------------------------------------------------------------
  | Extrapolation coeffs:  3.00E+00 -3.00E+00  1.00E+00
  Mapping all atomic coordinates to central unit cell.

  Initializing the k-points
          Using symmetry for reducing the k-points
  | k-points reduced from:        8 to        8
  | Number of k-points                             :         8
  The eigenvectors in the calculations are REAL.
  | Number of basis functions in the Hamiltonian integrals :      5427
  | Number of basis functions in a single unit cell        :       796
  | Consuming          5 KiB for k_phase.
  | Number of super-cells (origin) [n_cells]                     :         175
  | Number of super-cells (after PM_index) [n_cells]             :          42
  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:          42
  | Size of matrix packed + index [n_hamiltonian_matrix_size] :     1049676
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
  | Species        1: outer_partition_radius set to              5.054417573612229 AA .
  | Species        2: outer_partition_radius set to              5.019602836301480 AA .
  | Species        3: outer_partition_radius set to              5.048384829883283 AA .
  | Species        4: outer_partition_radius set to              5.043624274424571 AA .
  | The sparse table of interatomic distances needs       5120.38 kbyte instead of     18313.35 kbyte of memory.
  | Net number of integration points:   431624
  | of which are non-zero points    :   343401
  Renormalizing the initial density to the exact electron count on the 3D integration grid.
  | Initial density: Formal number of electrons (from input files) :     320.0000000000
  | Integrated number of electrons on 3D grid     :     319.9968847122
  | Charge integration error                      :      -0.0031152878
  | Normalization factor for density and gradient :       1.0000097354
  Calculating total energy contributions from superposition of free atom densities.
  Initialize hartree_potential_storage
  Max. number of atoms included in rho_multipole:           80
  Integrating overlap matrix.
  Time summed over all CPUs for integration: real work       24.864 s, elapsed       28.593 s
  Normalizing  ScaLAPACK eigenvectors

  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
  | Time for scf. reinitialization             :        1.078 s           1.078 s
  | Boundary condition initialization          :        0.457 s           0.457 s
  | Integration                                :        0.134 s           0.134 s
  | Grid partitioning                          :        0.228 s           0.228 s
  | Preloading free-atom quantities on grid    :        0.179 s           0.178 s
  | Free-atom superposition energy             :        0.018 s           0.017 s
  | K.-S. eigenvector reorthonormalization     :        0.059 s           0.047 s
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 : -0.14E-02 |  0.99E+00 |  -0.32E+05 | -0.56E+05 |             . |        0.819 s |        0.818 s
  SCF    2 : -0.13E-02 |  0.11E-02 |   0.27E-01 | -0.15E-04 |             . |        0.894 s |        0.879 s
  SCF    3 : -0.11E-02 |  0.74E-03 |   0.46E-01 | -0.36E-04 |             . |        0.884 s |        0.871 s
  SCF    4 : -0.12E-02 |  0.33E-03 |   0.24E-01 | -0.15E-04 |             . |        0.934 s |        0.866 s
  SCF    5 : -0.13E-02 |  0.96E-04 |  -0.80E-03 |  0.24E-05 |             . |        0.896 s |        0.891 s
  SCF    6 : -0.13E-02 |  0.25E-04 |  -0.19E-02 |  0.11E-05 |      0.48E+01 |        1.008 s |        0.992 s
  SCF    7 : -0.14E-02 |  0.10E-04 |  -0.41E-03 |  0.40E-06 |      0.47E-03 |        1.986 s |        1.972 s

  Total energy components:
  | Sum of eigenvalues            :       -1179.83394731 Ha      -32104.91518652 eV
  | XC energy correction          :        -281.03544085 Ha       -7647.36343900 eV
  | XC potential correction       :         361.21078495 Ha        9829.04555494 eV
  | Free-atom electrostatic energy:        -924.16180340 Ha      -25147.72217260 eV
  | Hartree energy correction     :         -36.50658616 Ha        -993.39475276 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :       -2060.32699277 Ha      -56064.34999594 eV
  | Total energy, T -> 0          :       -2060.32699277 Ha      -56064.34999594 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -2060.32699277 Ha      -56064.34999594 eV

  Derived energy quantities:
  | Kinetic energy                :        2052.50861479 Ha       55851.60110655 eV
  | Electrostatic energy          :       -3831.80016671 Ha     -104268.58766349 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.46378617 Ha          12.62026373 eV
  | Sum of eigenvalues per atom                           :        -401.31143983 eV
  | Total energy (T->0) per atom                          :        -700.80437495 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -700.80437495 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -6.66224725 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -3.65709431 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.00515294 eV between HOMO at k-point 2 and LUMO at k-point 4
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.08685096 eV for k_point 4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Self-consistency cycle converged.


  |   0.000000    499.328    405.890    486.477     -5.742     17.817     -5.964
  |   0.003624    499.307    405.871    486.455     -5.742     17.817     -5.964
  |   0.019427    498.720    405.358    485.824     -5.733     17.811     -5.956
  |   0.049278    495.442    402.495    482.300     -5.681     17.781     -5.909
  |   0.095887    484.929    393.331    470.994     -5.518     17.677     -5.757
  |   0.163858    459.463    371.263    443.605     -5.126     17.365     -5.373
  |   0.260739    408.987    328.162    389.594     -4.363     16.473     -4.567
  |   0.399006    326.508    260.002    303.601     -3.147     14.100     -3.221
  |   0.600000    219.811    176.389    199.382     -1.711      9.376     -1.633
  |   0.902242    119.997    101.010    109.331     -0.631      4.061     -0.525
  |   1.380693     55.282     50.098     52.204     -0.156      1.097     -0.114
  |   2.197021     22.526     21.574     21.962     -0.028      0.203     -0.019
  |   3.754417      7.838      7.718      7.768     -0.004      0.026     -0.002
  |   7.305481      2.084      2.076      2.079     -0.000      0.002     -0.000
  |  18.530638      0.325      0.324      0.325     -0.000      0.000     -0.000
  |  99.337689      0.011      0.011      0.011     -0.000      0.000     -0.000
  | ATOM   1  C   38.115784         10.595169
  | ATOM   2  H    2.124030          2.261311
  | ATOM   3  H    1.659675          1.917637
  | ATOM   4  H    2.036953          2.207782
  | ATOM   5  C   40.230151         11.140237
  | ATOM   6  O   12.229322          4.448915
  | ATOM   7  N   21.595577          6.744721
  | ATOM   8  H    2.247756          2.361682
  | ATOM   9  C   37.490526         10.353868
  | ATOM  10  C   28.700218          8.494673
  | ATOM  11  H    2.049536          2.181727
  | ATOM  12  C   32.790644          9.322151
  | ATOM  13  H    2.323646          2.449453
  | ATOM  14  C   30.269437          8.735720
  | ATOM  15  H    2.065504          2.283698
  | ATOM  16  C   29.551185          8.616042
  | ATOM  17  H    2.194192          2.286876
  | ATOM  18  C   35.217881          9.888353
  | ATOM  19  O   15.605420          5.435349
  | ATOM  20  H    4.061661          3.522878
  | ATOM  21  C   38.211573         10.540515
  | ATOM  22  H    1.981603          2.185114
  | ATOM  23  H    1.971103          2.125545
  | ATOM  24  H    2.145936          2.252401
  | ATOM  25  C   43.735603         11.672109
  | ATOM  26  O   13.074147          4.662873
  | ATOM  27  N   21.813435          6.720153
  | ATOM  28  H    2.357324          2.413295
  | ATOM  29  C   38.414969         10.421196
  | ATOM  30  C   31.916383          9.056241
  | ATOM  31  H    2.389040          2.469720
  | ATOM  32  C   30.467895          8.754328
  | ATOM  33  H    2.292949          2.416569
  | ATOM  34  C   27.941404          8.301711
  | ATOM  35  H    2.198072          2.334405
  | ATOM  36  C   32.704291          9.387217
  | ATOM  37  H    2.342798          2.419952
  | ATOM  38  C   34.797543          9.822725
  | ATOM  39  O   13.735528          4.876630
  | ATOM  40  H    3.206740          3.062649
  | ATOM  41  C   36.153618         10.181015
  | ATOM  42  H    2.034769          2.225551
  | ATOM  43  H    2.086797          2.257861
  | ATOM  44  H    1.803554          2.006113
  | ATOM  45  C   41.245983         11.290544
  | ATOM  46  O   12.638778          4.536464
  | ATOM  47  N   20.829304          6.523943
  | ATOM  48  H    2.286651          2.395112
  | ATOM  49  C   38.973580         10.683754
  | ATOM  50  C   32.280180          9.166752
  | ATOM  51  H    2.500822          2.527975
  | ATOM  52  C   31.476067          8.924427
  | ATOM  53  H    2.379674          2.406007
  | ATOM  54  C   30.265173          8.762203
  | ATOM  55  H    2.118789          2.262860
  | ATOM  56  C   31.012943          8.952606
  | ATOM  57  H    2.496870          2.540135
  | ATOM  58  C   34.230675          9.693642
  | ATOM  59  O   14.941486          5.248136
  | ATOM  60  H    4.029011          3.515296
  | ATOM  61  C   40.286255         10.881892
  | ATOM  62  H    1.703462          1.920894
  | ATOM  63  H    2.253264          2.315317
  | ATOM  64  H    2.427274          2.505472
  | ATOM  65  C   41.635712         11.341619
  | ATOM  66  O   12.652398          4.561431
  | ATOM  67  N   22.489605          6.974906
  | ATOM  68  H    2.533228          2.538349
  | ATOM  69  C   36.913138         10.163947
  | ATOM  70  C   29.792445          8.629183
  | ATOM  71  H    2.231045          2.371018
  | ATOM  72  C   30.690013          8.849588
  | ATOM  73  H    2.176274          2.326353
  | ATOM  74  C   29.445098          8.553090
  | ATOM  75  H    2.157969          2.282101
  | ATOM  76  C   33.773472          9.563176
  | ATOM  77  H    2.517771          2.533711
  | ATOM  78  C   35.395201          9.954387
  | ATOM  79  O   14.654941          5.143404
  | ATOM  80  H    3.497115          3.244672
  Removing unitary transformations (pure translations, rotations) from forces on atoms.
  Atomic forces before filtering:
  | Net force on center of mass :   0.746434E-02 -0.425931E-02  0.200804E-02 eV/A
  Atomic forces after filtering:
  | Net force on center of mass :  -0.529643E-15 -0.535218E-15 -0.892031E-15 eV/A

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.560695329640749E+05 eV
  | Total energy corrected        :         -0.560695329640749E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.560695329640749E+05 eV
  Total atomic forces (unitary forces cleaned) [eV/Ang]:
  |    1         -0.152774576879900E+01          0.411108652100626E+00         -0.165268767489878E+01
  |    2          0.916251579837587E+00         -0.115863400488624E+00         -0.878053603613720E+00
  |    3          0.120699086883691E+01         -0.644524304088302E+00          0.103530185137847E+01
  |    4         -0.178637993104903E+00          0.531470489450166E-01          0.533584426641516E+00
  |    5          0.105924151927029E+00         -0.678555133633001E+00          0.190961108424353E+00
  |    6         -0.644937607017315E-01          0.414739429354957E+00          0.602223422444965E+00
  |    7         -0.686292173823784E+00          0.110461260563285E+00          0.516065018827857E+00
  |    8          0.326179458003320E+00          0.364637958664289E+00          0.499625121711268E+00
  |    9         -0.126594980689404E+00          0.334246185687698E+00         -0.114607843030807E+01
  |   10          0.127379967415308E+01         -0.133352091156228E+00          0.489052317930772E+00
  |   11         -0.113913609087471E+01          0.526804524863659E+00         -0.733786221112402E-01
  |   12         -0.320049156746844E+00         -0.876338764346225E+00         -0.848954844302010E+00
  |   13          0.498860213962653E+00          0.357174107704414E-01         -0.273991185404421E+00
  |   14         -0.104662397750126E+01          0.136384403309943E+01          0.172274925881986E+01
  |   15          0.127890489110203E+01          0.161787101380546E+00          0.105298494115009E+01
  |   16         -0.470461085690542E+00         -0.128761647959423E+01         -0.338797658758449E+01
  |   17          0.157717709207494E+00          0.147183823399989E+00          0.238970393754615E+00
  |   18          0.121132867338147E+00         -0.523513208352935E+00          0.966826793522394E+00
  |   19         -0.425870486440766E+00          0.255477835755191E+00         -0.155996310664166E+00
  |   20         -0.413898784774052E-01          0.564321514875860E+00          0.388405221262966E+00
  |   21         -0.476639165019962E+00         -0.122987651916827E+00          0.130268631477274E+01
  |   22         -0.123441325087880E+00         -0.272053007484633E+00          0.215890962483247E+00
  |   23          0.212865005087560E+00          0.662056261167131E+00         -0.621095472040156E-02
  |   24          0.119610762528737E+01         -0.187986283658389E+00         -0.424893997809415E+00
  |   25          0.656213053417514E-01         -0.589487508986834E+00          0.928791703394990E+00
  |   26         -0.142077662896415E+01          0.172647067428821E+00         -0.899172053065048E+00
  |   27         -0.729875998173242E+00          0.400444334234868E-01         -0.841819512877065E+00
  |   28          0.202781468302682E+00          0.269050264016401E+00         -0.227555557415296E+00
  |   29          0.197750564321722E+01         -0.418707318095515E+00          0.679793920216412E-01
  |   30         -0.413280342197995E-01          0.534216932026511E+00         -0.588568537684419E-01
  |   31          0.580137302884325E+00          0.157572983266540E-01          0.420986078102116E+00
  |   32         -0.222995892032939E+01         -0.144534154623699E+00         -0.149716382819403E+01
  |   33          0.322439699017338E+00          0.211428563263160E+00          0.298324790562518E-01
  |   34          0.741338020246264E+00          0.482433154800952E+00          0.965095649596978E-01
  |   35         -0.382754169829418E+00          0.434558091573106E+00         -0.271214652578743E+00
  |   36         -0.292279779918362E+01         -0.376773538354755E+00         -0.925537415673649E+00
  |   37          0.846939476606580E+00         -0.229799571536617E+00          0.292116597497713E+00
  |   38          0.319520439122389E+01         -0.506621652242355E-01          0.200720248980283E+01
  |   39         -0.290904436003473E+00         -0.554765473287813E-01         -0.617012474382163E-01
  |   40         -0.187121524240934E+00         -0.151150342225297E+00          0.470463163293846E+00
  |   41          0.349699984043342E+00         -0.409399544262440E+00          0.147524630611303E+01
  |   42          0.143976069002493E-03          0.270438929866845E+00         -0.610638638215395E+00
  |   43         -0.283323634330381E+00         -0.476818147536433E-01         -0.164580440966572E+00
  |   44         -0.347247024583893E+00         -0.188362000504652E+00         -0.535339611855884E+00
  |   45          0.189571896809860E+01         -0.902730237968054E-01         -0.139467044681945E+01
  |   46         -0.170890729262628E+01         -0.373992793243357E+00          0.288070749233156E+00
  |   47          0.346273159825007E+00          0.126081138169082E+01          0.176467657741958E+01
  |   48         -0.192272584551681E-02          0.216368258550063E+00         -0.376560729866617E-01
  |   49         -0.791182087758973E-02          0.134000442770506E+00          0.159367041937948E+01
  |   50          0.655547948521525E+00         -0.126944927254620E+01         -0.202344539958016E+01
  |   51         -0.259330830541056E+00          0.595679110242477E+00          0.120880165636156E+01
  |   52         -0.669728027961052E+00          0.171407000130080E+01          0.236063811079881E+01
  |   53          0.654435923226185E+00         -0.581581949805491E+00         -0.497109202715728E+00
  |   54         -0.288567914402822E+00          0.564344809745848E+00         -0.664849929263749E+00
  |   55          0.602866857564615E+00         -0.754462852767570E+00          0.113386136952844E+00
  |   56         -0.105276618134137E-02         -0.802115771136288E+00         -0.150441016782085E+00
  |   57         -0.105532746429153E+00         -0.745945249888709E-01         -0.719830481556937E+00
  |   58          0.181306940258364E+00         -0.117141151022287E+01         -0.162946927991236E+01
  |   59         -0.248888962723469E+01          0.850603511833055E+00         -0.112549667771251E+01
  |   60          0.925773002820916E+00         -0.406758326773780E+00          0.637296485473966E+00
  |   61         -0.727602341070896E+00          0.271030524587966E+00         -0.686885610395960E+00
  |   62          0.887124641676069E+00         -0.446346741769271E-02          0.260673686993093E+00
  |   63          0.135504536209542E-01          0.496582505500344E+00          0.180962729908749E+00
  |   64          0.866319480721529E-01         -0.389614012673023E+00         -0.676743284298772E+00
  |   65          0.446805975054493E+00          0.243537457814448E+00         -0.106632728111754E+01
  |   66          0.636254000875004E+00         -0.210327108910573E+00          0.865031463792992E+00
  |   67         -0.165138388635589E+00         -0.391775667556247E-01         -0.806306736530891E-01
  |   68         -0.124169234107229E+01         -0.102941914679504E+00          0.161824329436278E+00
  |   69         -0.257492369911056E-01         -0.151731949837910E+00          0.730849369407430E+00
  |   70          0.288816946473846E+00          0.592039158282130E-01          0.140391381285109E-01
  |   71          0.365527360653064E+00          0.832475587299277E-01          0.156595696838942E+00
  |   72         -0.195277003914504E+00          0.448695897703297E+00         -0.792625932786216E+00
  |   73         -0.415577873838552E-01          0.242068682271491E+00         -0.389303044647668E+00
  |   74         -0.165482729572223E+01         -0.518163691657524E+00         -0.159743141558762E+01
  |   75         -0.130093560733521E+00          0.821694037881734E-01          0.105830123549173E+00
  |   76          0.253085406324279E+00          0.128746320846611E+00          0.938258666564563E+00
  |   77          0.510091308299176E+00         -0.492450228724739E+00          0.784417574628828E+00
  |   78          0.197227074457777E+00         -0.115594253514445E+01          0.161753052082969E+01
  |   79          0.685388053417726E+00         -0.427064393547676E-01         -0.619109169325596E+00
  |   80         -0.317255604953514E-01          0.909716212494812E+00         -0.233181420457716E+00

  Save eigenvectors for extrapolation
  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       14.927 s          15.156 s

------------------------------------------------------------
  Molecular dynamics: Attempting to update all nuclear coordinates.

  Removing unitary transformations (pure translations, rotations) from forces on atoms.
  Atomic forces before filtering:
  | Net force on center of mass :  -0.529643E-15 -0.535218E-15 -0.892031E-15 eV/A
  Atomic forces after filtering:
  | Net force on center of mass :   0.223008E-15 -0.535218E-15 -0.892031E-15 eV/A
------------------------------------------------------------
  Advancing structure using Born-Oppenheimer Molecular Dynamics:
  Complete information for previous time-step:
  | Time step number          :        4
  | Simulation time           :           0.200000000000000E-02 ps
  | Electronic free energy    :          -0.560695329640749E+05 eV
  | Temperature (nuclei)      :           0.323823779083001E+03 K
  | Nuclear kinetic energy    :           0.334860069612380E+01 eV
  | Total energy (el.+nuc.)   :          -0.560661843633788E+05 eV
------------------------------------------------------------
  Atomic structure (and velocities) as used in the preceding time step:
                      x [A]             y [A]             z [A]       Atom
   atom               8.29509505        5.26858109        9.64288535  C
     velocity          -0.16696423         -1.63704950          5.91159865
   atom               7.33433164        5.53146189       10.18381262  H
     velocity          12.51362464         -5.03386018        -16.68473634
   atom               8.92134533        4.77325844       10.32983858  H
     velocity         -13.54179402         -7.58162930         -0.14299595
   atom               8.80791317        6.15290308        9.21493575  H
     velocity          -0.96612104         17.35526819         -4.71055585
   atom               8.04146297        4.36549075        8.41977798  C
     velocity          -4.35973004         -4.04272845          1.47788269
   atom               6.89358136        4.08401620        7.99856244  O
     velocity          -2.04329226         -6.70306658         -0.59522124
   atom               9.13626004        3.80976212        7.78658399  N
     velocity          -2.29752607         -3.43169257          1.08090708
   atom              10.06873554        3.90983971        8.17968711  H
     velocity          11.69760296         -3.21066695         -1.63496947
   atom               9.08079738        2.94149176        6.68862002  C
     velocity          -2.37986565          3.89374025         -2.94417280
   atom               7.94346970        2.87900908        5.85881574  C
     velocity           4.67623092          0.08682095         -1.30680317
   atom               7.10257712        3.39737482        6.22262417  H
     velocity          -6.60434025        -21.37632314         26.76752735
   atom               7.93158966        2.15393314        4.68916987  C
     velocity           3.28893428          2.00635125          0.02099711
   atom               6.95266388        2.07207256        4.18975684  H
     velocity         -15.45747732         -1.17574020         -2.59080132
   atom               3.15188092        2.25759384        6.24050396  C
     velocity           6.98642355         -3.28829652         -9.98842848
   atom               4.06626337        2.34219173        6.75036503  H
     velocity          -3.00367913         22.00429708          4.27183254
   atom               3.11225165        1.46545721        5.16902135  C
     velocity          -4.33115990          0.91953984          4.58305747
   atom               3.96107485        0.86484036        4.85000665  H
     velocity          -9.70526728        -13.21770307        -27.78834962
   atom               9.06441824        1.40719062        4.29280477  C
     velocity          -2.04083418         -7.01207425          6.64314128
   atom               1.92913895        0.50217656        3.27075185  O
     velocity          -2.86115372         -0.61004414          4.67657181
   atom               2.82663527        0.07820716        2.96150305  H
     velocity          21.84666188         29.78165505        -30.04388278
   atom               6.28740011        0.32291022        7.46964850  C
     velocity          -2.01109262         -0.81195517          0.32217719
   atom               6.30654931        8.76022516        6.84618460  H
     velocity           4.48083634        -23.15460211         19.15594966
   atom               6.87005766        1.04792419        6.92493594  H
     velocity          -4.05590017        -15.68252843         12.22324439
   atom               5.20512351        0.63327260        7.62554650  H
     velocity          10.70560356          2.91626269         20.46297022
   atom               6.88452229        9.33224840        8.86622407  C
     velocity           2.81959510          6.59304521          3.45457203
   atom               8.10149264        0.03647834        9.23876791  O
     velocity           2.89858017          6.19125975         -0.73412173
   atom               5.88440516        8.88462376        9.71516995  N
     velocity           6.59471944         -7.43760886          3.72575492
   atom               4.94333158        8.91682418        9.29816543  H
     velocity          -1.85424609         -5.22977087         18.28443552
   atom               5.81285995        8.04015868       10.84271131  C
     velocity          -2.51595376         -2.16462121          3.15437322
   atom              11.75520765        7.26364442       11.11181943  C
     velocity          -1.07647383          2.85024966          2.97412221
   atom              10.82527940        7.36408830       10.51165742  H
     velocity           3.98532214        -18.78915422        -30.54952321
   atom               6.30100259        6.35138166        0.57391704  C
     velocity          10.20720721         -5.13924544         -1.13606281
   atom               5.41584747        5.72505656        0.76610931  H
     velocity         -22.78611669          8.96157399         -9.74989645
   atom               1.46541028        7.82117310        0.01040379  C
     velocity           1.56303154          5.22650855         -0.58622191
   atom               7.93444370        8.33722902       11.39323333  H
     velocity          16.18619436        -14.56620307        -25.00742018
   atom               1.55153641        6.91996598        1.05281940  C
     velocity           9.06012421          1.88852144         -3.39016481
   atom               2.36903504        6.86702738        1.73359312  H
     velocity           8.50685761         13.62576414         33.15407373
   atom               7.44144866        6.13484195        1.25788365  C
     velocity           3.98042262          0.26504202         -1.92574609
   atom               7.56055993        5.18092919        2.23671264  O
     velocity          -4.49283176         -3.00314149          9.10075073
   atom               6.64014285        4.98079380        2.55472782  H
     velocity         -26.84513508        -12.56166659         12.08438791
   atom               3.80820299        3.81596412        2.20758338  C
     velocity           0.88287538         -6.82932982         -5.40982510
   atom               4.40037933        4.08345617        1.34801355  H
     velocity           3.40792419         -8.67389938          8.63231908
   atom               4.23640416        2.85328119        2.54339074  H
     velocity           4.45804159         21.23469535         11.11570920
   atom               2.74123039        3.71600340        2.05005928  H
     velocity         -17.07652739          3.28429279         11.78981673
   atom               4.07197634        4.76627559        3.35327403  C
     velocity          -5.34443945         -8.64842481          0.26646686
   atom               5.26663338        5.17509493        3.55097352  O
     velocity          -3.01133080         -5.73271426          5.77622214
   atom               2.98529543        5.13347104        4.03538931  N
     velocity          -3.52186038          5.03841454         -6.24736195
   atom               2.07073009        4.77663271        3.74318302  H
     velocity         -21.72061533        -12.83639021          3.62519521
   atom               3.06711535        6.06578190        5.15138321  C
     velocity           2.54932807          6.20463623         -4.12213060
   atom               9.27254191        7.17585842        5.23494507  C
     velocity           4.40584588         -1.61352292          2.72039568
   atom               8.71284911        7.26835428        4.26726788  H
     velocity          18.50392764         -6.29294019         28.79845885
   atom               9.35734392        8.07109567        6.27813446  C
     velocity          -2.03835265          1.90115937         -2.28147513
   atom               8.62039001        8.90644397        6.39317530  H
     velocity          -7.41828485        -17.52085156        -15.81537637
   atom               3.92811092        5.88320557        6.27395203  C
     velocity          10.25926470          1.18544841         -7.98086257
   atom               4.57968797        5.04007092        6.26263122  H
     velocity          -4.24628189         -0.04857226        -13.76455365
   atom               4.01909306        6.79850004        7.34763759  C
     velocity           0.19331596          9.77147946         11.48150456
   atom               4.64988115        6.59293000        8.23976483  H
     velocity          17.35477606         28.17410125         -6.93133273
   atom              10.26993029        7.92057110        7.40313896  C
     velocity          -3.83984472          4.59070726         -4.53374513
   atom              10.46072070        8.74073911        8.48216234  O
     velocity          -0.87687116         -3.16279206         -8.00231749
   atom               9.53574841        9.23747476        8.56706708  H
     velocity          14.18009745         40.40658141         -1.59120760
   atom               5.63591495        8.35423225        4.10313238  C
     velocity          -3.74032717         -2.83962956         -3.87526115
   atom               6.70264341        8.30559319        4.19951237  H
     velocity         -10.42151633          7.88832414         -9.70332803
   atom               5.26650944        7.30821260        3.99628531  H
     velocity         -16.34508695         34.76868670        -17.43393918
   atom               5.21485739        8.83676046        5.02065442  H
     velocity          -7.43448088         -4.67919516         -2.41979949
   atom               5.30524811        9.12386799        2.82180368  C
     velocity           3.01496306          5.31771388         -0.61323142
   atom               4.14943713        9.16454226        2.29545198  O
     velocity          -6.58605692         -5.57552641         -1.57544635
   atom               6.35125192        0.41418900        2.15603505  N
     velocity           3.83308838          1.16805321         -2.97193841
   atom               7.36966087        0.32966441        2.46213001  H
     velocity          30.45393534         16.27616932         11.50864694
   atom               6.23669726        1.24887059        0.98088639  C
     velocity          -0.22998066          6.56616204          0.53875579
   atom               0.30179251        1.92941867        0.58480838  C
     velocity          -2.90100924          1.65882995         -3.63583904
   atom               1.22290784        1.75407392        1.12450923  H
     velocity          10.09711221         22.70046082         16.22858104
   atom               5.82205312        2.81484096       11.12704363  C
     velocity          -4.27219163          2.63683568        -10.09896925
   atom               6.76840451        3.32405143       10.96281960  H
     velocity         -32.89796398         14.38868839          2.54240053
   atom               5.09771144        1.51304223        0.24010862  C
     velocity          -2.03967677          1.03708960         -7.11135580
   atom               4.19872898        0.94834842        0.46485626  H
     velocity          -8.72426241         25.37172568         -6.13510486
   atom              10.59288509        2.31118577       10.65058938  C
     velocity           3.40227562          0.81459547          4.35301953
   atom               9.68825105        2.45993574       10.00884660  H
     velocity         -15.99834037        -20.86383275         -6.79168787
   atom              11.74066852        3.03814381       10.30791066  C
     velocity          -2.06729859          3.83067694          3.45544815
   atom               4.60815041        3.87740204        9.25562793  O
     velocity           1.26701020         -3.19587960          8.04693652
   atom               5.52419625        3.83312731        8.83244911  H
     velocity         -17.38424972         13.56113026         18.53363271
------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20191115, Time     :  203151.774
------------------------------------------------------------
  | Extrapolation coeffs:  3.00E+00 -3.00E+00  1.00E+00
  Mapping all atomic coordinates to central unit cell.

  Initializing the k-points
          Using symmetry for reducing the k-points
  | k-points reduced from:        8 to        8
  | Number of k-points                             :         8
  The eigenvectors in the calculations are REAL.
  | Number of basis functions in the Hamiltonian integrals :      5423
  | Number of basis functions in a single unit cell        :       796
  | Consuming          5 KiB for k_phase.
  | Number of super-cells (origin) [n_cells]                     :         175
  | Number of super-cells (after PM_index) [n_cells]             :          42
  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:          42
  | Size of matrix packed + index [n_hamiltonian_matrix_size] :     1049286
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
  | Species        1: outer_partition_radius set to              5.054417573612229 AA .
  | Species        2: outer_partition_radius set to              5.019602836301480 AA .
  | Species        3: outer_partition_radius set to              5.048384829883283 AA .
  | Species        4: outer_partition_radius set to              5.043624274424571 AA .
  | The sparse table of interatomic distances needs       5115.17 kbyte instead of     18264.97 kbyte of memory.
  | Net number of integration points:   431624
  | of which are non-zero points    :   343478
  Renormalizing the initial density to the exact electron count on the 3D integration grid.
  | Initial density: Formal number of electrons (from input files) :     320.0000000000
  | Integrated number of electrons on 3D grid     :     319.9969029723
  | Charge integration error                      :      -0.0030970277
  | Normalization factor for density and gradient :       1.0000096783
  Calculating total energy contributions from superposition of free atom densities.
  Initialize hartree_potential_storage
  Max. number of atoms included in rho_multipole:           80
  Integrating overlap matrix.
  Time summed over all CPUs for integration: real work       24.800 s, elapsed       29.402 s
  Normalizing  ScaLAPACK eigenvectors

  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
  | Time for scf. reinitialization             :        1.009 s           1.009 s
  | Boundary condition initialization          :        0.453 s           0.453 s
  | Integration                                :        0.136 s           0.134 s
  | Grid partitioning                          :        0.161 s           0.160 s
  | Preloading free-atom quantities on grid    :        0.181 s           0.181 s
  | Free-atom superposition energy             :        0.018 s           0.017 s
  | K.-S. eigenvector reorthonormalization     :        0.057 s           0.045 s
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 : -0.14E-02 |  0.99E+00 |  -0.32E+05 | -0.56E+05 |             . |        0.803 s |        0.800 s
  SCF    2 : -0.13E-02 |  0.11E-02 |   0.23E-01 | -0.13E-04 |             . |        0.895 s |        0.889 s
  SCF    3 : -0.12E-02 |  0.74E-03 |   0.40E-01 | -0.32E-04 |             . |        1.000 s |        0.997 s
  SCF    4 : -0.12E-02 |  0.33E-03 |   0.22E-01 | -0.14E-04 |             . |        1.074 s |        1.074 s
  SCF    5 : -0.13E-02 |  0.96E-04 |  -0.61E-03 |  0.23E-05 |             . |        0.970 s |        0.956 s
  SCF    6 : -0.13E-02 |  0.26E-04 |  -0.16E-02 |  0.10E-05 |      0.48E+01 |        1.005 s |        0.991 s
  SCF    7 : -0.13E-02 |  0.11E-04 |  -0.40E-03 |  0.34E-06 |      0.47E-03 |        1.957 s |        1.947 s

  Total energy components:
  | Sum of eigenvalues            :       -1179.80140176 Ha      -32104.02957698 eV
  | XC energy correction          :        -281.02767617 Ha       -7647.15215129 eV
  | XC potential correction       :         361.20080450 Ha        9828.77397296 eV
  | Free-atom electrostatic energy:        -924.20066566 Ha      -25148.77966844 eV
  | Hartree energy correction     :         -36.49645455 Ha        -993.11905772 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :       -2060.32539364 Ha      -56064.30648146 eV
  | Total energy, T -> 0          :       -2060.32539364 Ha      -56064.30648146 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -2060.32539364 Ha      -56064.30648146 eV

  Derived energy quantities:
  | Kinetic energy                :        2052.48024039 Ha       55850.82899978 eV
  | Electrostatic energy          :       -3831.77795786 Ha     -104267.98332996 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.46372413 Ha          12.61857558 eV
  | Sum of eigenvalues per atom                           :        -401.30036971 eV
  | Total energy (T->0) per atom                          :        -700.80383102 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :        -700.80383102 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -6.65926547 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       2 at    0.000000    0.000000    0.500000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -3.65490980 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:       4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.00435567 eV between HOMO at k-point 2 and LUMO at k-point 4
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.08396580 eV for k_point 4 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Self-consistency cycle converged.


  |   0.000000    499.692    405.591    486.491     -5.488     17.846     -5.592
  |   0.003624    499.671    405.573    486.469     -5.488     17.846     -5.592
  |   0.019427    499.084    405.061    485.838     -5.479     17.840     -5.584
  |   0.049278    495.802    402.201    482.316     -5.430     17.808     -5.539
  |   0.095887    485.275    393.049    471.013     -5.276     17.697     -5.393
  |   0.163858    459.775    371.011    443.637     -4.908     17.370     -5.024
  |   0.260739    409.226    327.975    389.656     -4.188     16.449     -4.252
  |   0.399006    326.625    259.915    303.706     -3.035     14.039     -2.966
  |   0.600000    219.798    176.390    199.494     -1.659      9.295     -1.471
  |   0.902242    119.947    101.032    109.392     -0.615      4.007     -0.458
  |   1.380693     55.264     50.109     52.223     -0.152      1.081     -0.097
  |   2.197021     22.524     21.577     21.967     -0.027      0.200     -0.016
  |   3.754417      7.839      7.719      7.769     -0.003      0.025     -0.002
  |   7.305481      2.085      2.076      2.080     -0.000      0.002     -0.000
  |  18.530638      0.325      0.324      0.325     -0.000      0.000     -0.000
  |  99.337689      0.011      0.011      0.011     -0.000      0.000     -0.000
  | ATOM   1  C   38.076257         10.589491
  | ATOM   2  H    2.068271          2.219200
  | ATOM   3  H    1.653583          1.911109
  | ATOM   4  H    2.082771          2.244278
  | ATOM   5  C   40.111312         11.121982
  | ATOM   6  O   12.191409          4.437152
  | ATOM   7  N   21.635783          6.750039
  | ATOM   8  H    2.284232          2.385751
  | ATOM   9  C   37.387533         10.343792
  | ATOM  10  C   28.603879          8.466244
  | ATOM  11  H    2.082860          2.206408
  | ATOM  12  C   32.923936          9.345724
  | ATOM  13  H    2.360298          2.474283
  | ATOM  14  C   30.302878          8.745332
  | ATOM  15  H    2.072305          2.286167
  | ATOM  16  C   29.527456          8.604434
  | ATOM  17  H    2.218934          2.302856
  | ATOM  18  C   35.167978          9.873940
  | ATOM  19  O   15.807445          5.493093
  | ATOM  20  H    4.143327          3.565432
  | ATOM  21  C   38.014968         10.508201
  | ATOM  22  H    1.995117          2.196787
  | ATOM  23  H    1.935386          2.097542
  | ATOM  24  H    2.124097          2.235037
  | ATOM  25  C   43.697720         11.669272
  | ATOM  26  O   13.008220          4.643029
  | ATOM  27  N   21.736843          6.700840
  | ATOM  28  H    2.348826          2.407791
  | ATOM  29  C   38.404190         10.419301
  | ATOM  30  C   32.006383          9.075466
  | ATOM  31  H    2.418107          2.487942
  | ATOM  32  C   30.468500          8.750189
  | ATOM  33  H    2.326286          2.440353
  | ATOM  34  C   27.936843          8.298466
  | ATOM  35  H    2.217530          2.346260
  | ATOM  36  C   32.908009          9.425418
  | ATOM  37  H    2.409891          2.463869
  | ATOM  38  C   34.770090          9.811074
  | ATOM  39  O   13.899653          4.924952
  | ATOM  40  H    3.281323          3.103959
  | ATOM  41  C   36.038275         10.157292
  | ATOM  42  H    2.018997          2.212312
  | ATOM  43  H    2.044833          2.225354
  | ATOM  44  H    1.844753          2.037939
  | ATOM  45  C   41.170976         11.280544
  | ATOM  46  O   12.651959          4.541830
  | ATOM  47  N   20.877299          6.538549
  | ATOM  48  H    2.335786          2.427262
  | ATOM  49  C   38.906583         10.674466
  | ATOM  50  C   32.122748          9.131324
  | ATOM  51  H    2.425465          2.476112
  | ATOM  52  C   31.626548          8.954087
  | ATOM  53  H    2.345181          2.384406
  | ATOM  54  C   30.233652          8.763895
  | ATOM  55  H    2.114040          2.257727
  | ATOM  56  C   30.968095          8.948461
  | ATOM  57  H    2.477416          2.526624
  | ATOM  58  C   34.225301          9.686303
  | ATOM  59  O   14.870149          5.230455
  | ATOM  60  H    4.023841          3.514394
  | ATOM  61  C   39.899283         10.811777
  | ATOM  62  H    1.692537          1.913658
  | ATOM  63  H    2.180954          2.261860
  | ATOM  64  H    2.428985          2.509120
  | ATOM  65  C   41.755707         11.367184
  | ATOM  66  O   12.796004          4.607717
  | ATOM  67  N   22.685516          7.020650
  | ATOM  68  H    2.602290          2.584090
  | ATOM  69  C   36.806471         10.137110
  | ATOM  70  C   29.884624          8.647748
  | ATOM  71  H    2.272244          2.399893
  | ATOM  72  C   30.493742          8.811345
  | ATOM  73  H    2.133847          2.295384
  | ATOM  74  C   29.350926          8.532206
  | ATOM  75  H    2.146033          2.273015
  | ATOM  76  C   33.831790          9.576549
  | ATOM  77  H    2.550431          2.558552
  | ATOM  78  C   35.419075          9.958613
  | ATOM  79  O   14.548560          5.111343
  | ATOM  80  H    3.423814          3.205400
  Removing unitary transformations (pure translations, rotations) from forces on atoms.
  Atomic forces before filtering:
  | Net force on center of mass :   0.109731E-01 -0.400884E-02 -0.154806E-02 eV/A
  Atomic forces after filtering:
  | Net force on center of mass :   0.142725E-14  0.178406E-15  0.535218E-15 eV/A

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.560694901299020E+05 eV
  | Total energy corrected        :         -0.560694901299020E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.560694901299020E+05 eV
  Total atomic forces (unitary forces cleaned) [eV/Ang]:
  |    1         -0.126344568604602E+01          0.558379193090282E+00         -0.202565634092807E+01
  |    2          0.630165987018221E+00         -0.370570917350837E-01         -0.690514289520829E+00
  |    3          0.127607353531642E+01         -0.664660435474295E+00          0.109341461046109E+01
  |    4         -0.267614688689883E+00         -0.191438664274902E+00          0.637299239838082E+00
  |    5          0.187860256963639E+00         -0.645856792428898E+00          0.193141837200679E+00
  |    6         -0.806022400517986E-01          0.442652987706515E+00          0.636735177680041E+00
  |    7         -0.434475694391278E+00          0.135363550342731E+00          0.608380139874339E+00
  |    8          0.638201647000373E-01          0.346067002417848E+00          0.411363784483264E+00
  |    9          0.964099791082315E-01          0.214929880343623E+00         -0.118029352024876E+01
  |   10          0.978986095357065E+00         -0.922610701010655E-02          0.604696737772698E+00
  |   11         -0.963834311045602E+00          0.433302913453808E+00         -0.183773273922642E+00
  |   12         -0.572042514089440E+00         -0.939290694681942E+00         -0.982030996968991E+00
  |   13          0.730846831844429E+00          0.547288357241557E-01         -0.154656319990475E+00
  |   14         -0.112675281773246E+01          0.170292912658019E+01          0.213192904961160E+01
  |   15          0.122737856916498E+01          0.114450002195407E+00          0.964630858948414E+00
  |   16         -0.221509536347672E+00         -0.164856863314585E+01         -0.371444216682583E+01
  |   17          0.374739854526160E-01          0.276491912085167E+00          0.357341673023677E+00
  |   18         -0.909801075525615E-02         -0.398693154281827E+00          0.907932795029871E+00
  |   19         -0.222978095407109E+00          0.174106718675033E+00         -0.236910132052247E+00
  |   20         -0.192712815530727E+00          0.550203358498868E+00          0.457820845469967E+00
  |   21         -0.446855886173290E+00         -0.445669366661487E+00          0.147031888951942E+01
  |   22         -0.156322776101634E+00         -0.128100434702344E+00          0.256408433492665E+00
  |   23          0.352351381229054E+00          0.837153094033169E+00         -0.179298642265664E+00
  |   24          0.104671226762905E+01         -0.168396771458358E+00         -0.466559801914907E+00
  |   25          0.347074910027238E-01         -0.641691295577913E+00          0.919579360891494E+00
  |   26         -0.139287034255163E+01          0.201581595850211E+00         -0.873599138779681E+00
  |   27         -0.822203741084925E+00          0.957809922755579E-01         -0.892215039688672E+00
  |   28          0.250592993006354E+00          0.287060853587168E+00         -0.277630974252085E+00
  |   29          0.208571978797604E+01         -0.373130611736471E+00          0.700710087764616E-01
  |   30         -0.109774893224874E+00          0.455174589979820E+00         -0.160872621522338E+00
  |   31          0.682823702120796E+00          0.243336130037226E-01          0.554858143926819E+00
  |   32         -0.261273840965853E+01         -0.163218121790894E+00         -0.157989411497513E+01
  |   33          0.569062932010244E+00          0.291631220692647E+00          0.327476680445506E-01
  |   34          0.877036106901701E+00          0.436492701417340E+00          0.933277735529653E-01
  |   35         -0.507270003691398E+00          0.411273830543802E+00         -0.219401107654688E+00
  |   36         -0.264930074725469E+01         -0.420053004944589E+00         -0.574875700592207E+00
  |   37          0.507387260532145E+00         -0.208011251915623E+00         -0.329023764546640E-01
  |   38          0.324063441912484E+01         -0.189067665170272E+00          0.219626256838733E+01
  |   39         -0.623011151527667E+00         -0.472985774846303E-01         -0.395115697784691E-01
  |   40          0.193008451844117E+00         -0.108590722215346E-01          0.321406649942766E+00
  |   41         -0.743031761588609E-01         -0.192648938931195E+00          0.160278045619025E+01
  |   42          0.596711907972468E-01          0.317100378090429E+00         -0.748590528733523E+00
  |   43         -0.209491767208765E+00         -0.338812509754393E+00         -0.115850819947266E+00
  |   44         -0.742971244770467E-01         -0.201450304425549E+00         -0.542657303088644E+00
  |   45          0.194749363491283E+01          0.200056681109363E-01         -0.139010547569381E+01
  |   46         -0.173936292558587E+01         -0.416835304853081E+00          0.257203890268302E+00
  |   47          0.184486812607722E-01          0.110912358139027E+01          0.166655614641607E+01
  |   48          0.340658958897554E+00          0.362500541522949E+00          0.568739016885962E-01
  |   49          0.120141115141325E+00         -0.301449425440661E-02          0.164227498438924E+01
  |   50          0.797499595140895E+00         -0.122034908958692E+01         -0.169490556536357E+01
  |   51         -0.516641419567389E+00          0.649456820473730E+00          0.807511724522032E+00
  |   52         -0.566018173012062E+00          0.151778860983818E+01          0.229394684259815E+01
  |   53          0.543318630459564E+00         -0.408687231265641E+00         -0.442711597016555E+00
  |   54         -0.411440606856986E+00          0.848674745329087E+00         -0.427802375631466E+00
  |   55          0.688408256188626E+00         -0.812621034603232E+00          0.129639765052810E+00
  |   56         -0.306846830398944E-01         -0.103668266768472E+01         -0.642569503440807E+00
  |   57         -0.641939477096920E-01         -0.114503608251143E+00         -0.594012926949302E+00
  |   58          0.167869519182823E+00         -0.117614243322858E+01         -0.157605572970864E+01
  |   59         -0.250436041875789E+01          0.107490971051716E+01         -0.971517133533067E+00
  |   60          0.973453178089810E+00         -0.556801176773154E+00          0.568110384321408E+00
  |   61         -0.690242349154934E+00          0.738579324843147E+00         -0.688889540138246E+00
  |   62          0.976755030071556E+00         -0.574129010487573E-01          0.290785653681291E+00
  |   63         -0.888619112204820E-01          0.496093498003786E-01          0.161020325970485E+00
  |   64          0.966988161456188E-01         -0.374693922669984E+00         -0.671550235880718E+00
  |   65          0.309339950609169E+00          0.238386863559650E+00         -0.111481856639884E+01
  |   66          0.803656781215095E+00         -0.144284226158448E+00          0.875914908276077E+00
  |   67          0.503525049415712E-01         -0.407158814664840E-01          0.420283495323643E-01
  |   68         -0.154712652260795E+01         -0.978092195826965E-01          0.626272319169941E-01
  |   69         -0.815500195758637E-01         -0.216632041812301E+00          0.698177125101590E+00
  |   70          0.575546514920593E+00          0.130831708806691E+00          0.989216460380114E-01
  |   71          0.893431459073923E-01          0.105575377111945E+00         -0.122419767824986E-01
  |   72         -0.426114276559795E+00          0.233630422928839E+00         -0.550908333934814E+00
  |   73          0.286045886980375E+00          0.394612834535983E+00         -0.443164978871185E+00
  |   74         -0.148263139197701E+01         -0.483489002966303E+00         -0.144741865187987E+01
  |   75         -0.200852863320507E+00         -0.186426218126838E-01          0.138477690527310E+00
  |   76         -0.638747414597829E-01          0.133020028776136E+00          0.702034414791486E+00
  |   77          0.724617376737817E+00         -0.463556093078879E+00          0.904675151145445E+00
  |   78          0.205462434753232E+00         -0.122577193368032E+01          0.161269669926545E+01
  |   79          0.300929252642587E+00          0.100464041411448E+00         -0.604861749373495E+00
  |   80          0.302700026307508E+00          0.863486405041860E+00         -0.386253416918889E+00

  Save eigenvectors for extrapolation
  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       15.176 s          15.386 s

------------------------------------------------------------
  Molecular dynamics: Attempting to update all nuclear coordinates.

  Removing unitary transformations (pure translations, rotations) from forces on atoms.
  Atomic forces before filtering:
  | Net force on center of mass :   0.142725E-14  0.178406E-15  0.535218E-15 eV/A
  Atomic forces after filtering:
  | Net force on center of mass :  -0.446015E-15  0.178406E-15  0.535218E-15 eV/A
------------------------------------------------------------
  Advancing structure using Born-Oppenheimer Molecular Dynamics:
  Complete information for previous time-step:
  | Time step number          :        5
  | Simulation time           :           0.250000000000000E-02 ps
  | Electronic free energy    :          -0.560694901299020E+05 eV
  | Temperature (nuclei)      :           0.319761804135349E+03 K
  | Nuclear kinetic energy    :           0.330659657840317E+01 eV
  | Total energy (el.+nuc.)   :          -0.560661835333237E+05 eV
------------------------------------------------------------
  Atomic structure (and velocities) as used in the preceding time step:
                      x [A]             y [A]             z [A]       Atom
   atom               8.29485815        5.26780385        9.64567520  C
     velocity          -0.72752501         -1.44234524          5.17286917
   atom               7.34168481        5.52880632       10.17441961  H
     velocity          16.21440658         -5.39981916        -20.43852695
   atom               8.91601868        4.76869640       10.33100589  H
     velocity          -7.59949220        -10.71468169          4.95130434
   atom               8.80721636        6.16164431        9.21321894  H
     velocity          -2.03406278         17.02431805         -1.90847624
   atom               8.03929375        4.36340124        8.42053610  C
     velocity          -4.30072871         -4.30871285          1.55502289
   atom               6.89255486        4.08069593        7.99831023  O
     velocity          -2.06516751         -6.57380265         -0.40843086
   atom               9.13505218        3.80805579        7.78716888  N
     velocity          -2.49053671         -3.38935838          1.27455100
   atom              10.07497464        3.90867069        8.17946746  H
     velocity          12.63092368         -1.50985590          0.54514758
   atom               9.07959474        2.94347220        6.68703285  C
     velocity          -2.38592777          4.00403242         -3.41138291
   atom               7.94593572        2.87903910        5.85821145  C
     velocity           5.12866257          0.05818668         -1.08714327
   atom               7.09791190        3.38731702        6.23592013  H
     velocity         -11.63702680        -19.07865895         26.15212882
   atom               7.93320199        2.15484832        4.68909512  C
     velocity           3.10977365          1.64171461         -0.34672358
   atom               6.94553206        2.07152743        4.18813359  H
     velocity         -12.51462558         -0.95929036         -3.61661155
   atom               3.15526903        2.25608665        6.23568274  C
     velocity           6.54993977         -2.67239009         -9.21428542
   atom               4.06629182        2.35338746        6.75376092  H
     velocity           2.99418897         22.66536904          9.10025423
   atom               3.11003883        1.46578769        5.17097267  C
     velocity          -4.47012980          0.32985968          3.15666395
   atom               3.95641093        0.85840762        4.83639842  H
     velocity          -9.23814771        -12.20379095        -26.36129590
   atom               9.06340999        1.40363201        4.29622343  C
     velocity          -2.01833398         -7.19728287          7.01965314
   atom               1.92767627        0.50189080        3.27307838  O
     velocity          -2.95897674         -0.54527825          4.61733565
   atom               2.83750907        0.09377323        2.94694586  H
     velocity          21.28642315         32.44886061        -28.01875178
   atom               6.28634670        0.32249189        7.46994040  C
     velocity          -2.19656005         -0.92615975          0.87908559
   atom               6.30864202        8.74832233        6.85602090  H
     velocity           3.81132382        -24.11222227         20.28622464
   atom               6.86828442        1.04087512        6.93104013  H
     velocity          -2.70326253        -12.09472198         11.77929537
   atom               5.21190753        0.63450580        7.63526957  H
     velocity          16.07296846          2.06339086         18.32960327
   atom               6.88593868        9.33548573        8.86804462  C
     velocity           2.83974434          6.34578502          3.82578424
   atom               8.10283483        0.03958698        9.23833307  O
     velocity           2.47438344          6.24767997         -1.00139184
   atom               5.88763967        8.88090840        9.71696034  N
     velocity           6.32743135         -7.41421797          3.42713187
   atom               4.94264710        8.91453123        9.30703536  H
     velocity          -0.76926099         -3.89892335         17.07545727
   atom               5.81180055        8.03903433       10.84429532  C
     velocity          -1.69992775         -2.32364766          3.18209817
   atom              11.75466526        7.26512318       11.11330058  C
     velocity          -1.10682014          3.04895121          2.92999349
   atom              10.82796624        7.35471258       10.49688639  H
     velocity           7.00775501        -18.69321137        -28.21419881
   atom               6.30588227        6.34879753        0.57319867  C
     velocity           9.23463823         -5.20105197         -1.75403476
   atom               5.40484023        5.72979034        0.76127006  H
     velocity         -20.65263288         10.16546265         -9.60013387
   atom               1.46626624        7.82383480        0.01012037  C
     velocity           1.88805298          5.41105834         -0.54809648
   atom               7.94207881        8.33046590       11.38040510  H
     velocity          14.05624870        -12.54201531        -26.18152864
   atom               1.55577298        6.92087241        1.05103138  C
     velocity           7.94106808          1.72849311         -3.69149590
   atom               2.37430189        6.87356530        1.75051969  H
     velocity          11.74794077         12.57802489         33.77440768
   atom               7.44375972        6.13496938        1.25712233  C
     velocity           5.27294551          0.21689658         -1.08155547
   atom               7.55829159        5.17942344        2.24125836  O
     velocity          -4.63061735         -3.01863628          9.08549148
   atom               6.62649638        4.97433211        2.56133296  H
     velocity         -26.83104688        -12.94937657         13.97943719
   atom               3.80867955        3.81250835        2.20502661  C
     velocity           0.93818390         -6.95024046         -4.79165859
   atom               4.40208347        4.07944282        1.35159904  H
     velocity           3.55106981         -7.26784004          5.37950375
   atom               4.23829417        2.86384149        2.54875166  H
     velocity           3.27866910         20.30976326         10.44460007
   atom               2.73227662        3.71742016        2.05531362  H
     velocity         -18.08533834          2.35142034          9.21002741
   atom               4.06949448        4.76194231        3.35326722  C
     velocity          -4.57259908         -8.66253674         -0.29280548
   atom               5.26499890        5.17220038        3.55388335  O
     velocity          -3.53120587         -5.85194268          5.85842993
   atom               2.98356432        5.13609881        4.03241757  N
     velocity          -3.45905058          5.44654781         -5.65645955
   atom               2.05986748        4.77047342        3.74495056  H
     velocity         -20.90997468        -11.45108054          3.67118601
   atom               3.06838922        6.06889768        5.14948218  C
     velocity           2.57186731          6.23094241         -3.47224895
   atom               9.27481066        7.17492418        5.23610208  C
     velocity           4.69766443         -2.11355430          1.97363153
   atom               8.72179077        7.26592057        4.28311352  H
     velocity          16.64692333         -3.31316508         33.62376368
   atom               9.35625750        8.07221837        6.27723077  C
     velocity          -2.28653012          2.55022025         -1.34668516
   atom               8.61746394        8.89698764        6.38467278  H
     velocity          -4.55189965        -19.89069680        -18.06449195
   atom               3.93321158        5.88385496        6.26989484  C
     velocity          10.11868053          1.46922807         -8.20030220
   atom               4.57828620        5.03914387        6.25588461  H
     velocity          -1.15608961         -3.79881145        -13.18296050
   atom               4.01918961        6.80330523        7.35336324  C
     velocity           0.18694206          9.40218974         11.32224261
   atom               4.65843226        6.60692780        8.23543784  H
     velocity          16.94859762         27.72156438        -10.07553393
   atom              10.26802858        7.92274883        7.40070846  C
     velocity          -3.76971889          4.11924312         -5.17751738
   atom              10.46009465        8.73922183        8.47807634  O
     velocity          -1.62967360         -2.87249395         -8.31847172
   atom               9.54394621        9.25719134        8.56703404  H
     velocity          18.72519711         38.10065597          1.29349061
   atom               5.63397172        8.35283965        4.10112578  C
     velocity          -4.02507586         -2.63686752         -4.15156094
   atom               6.69849415        8.30953201        4.19497262  H
     velocity          -5.96100554          7.74024580         -8.38361283
   atom               5.25835311        7.32619114        3.98778488  H
     velocity         -16.52531723         36.07579611        -16.61552846
   atom               5.21124381        8.83395467        5.01863475  H
     velocity          -6.99574610         -6.50828523         -5.64644437
   atom               5.30680046        9.12655130        2.82138999  C
     velocity           3.16682142          5.41449975         -1.05127547
   atom               4.14619206        9.16173865        2.29472947  O
     velocity          -6.36897018         -5.62898904         -1.31297427
   atom               6.35315425        0.41476965        2.15454213  N
     velocity           3.81332077          1.15429454         -2.97858623
   atom               7.38340207        0.33767932        2.46807797  H
     velocity          23.77992262         15.79574528         12.04578924
   atom               6.23657968        1.25213844        0.98122916  C
     velocity          -0.25152980          6.49218274          0.82575015
   atom               0.30037101        1.93025403        0.58299187  C
     velocity          -2.72741733          1.69699520         -3.61315289
   atom               1.22839378        1.76552376        1.13281090  H
     velocity          11.18567754         23.15233910         16.57403860
   atom               5.81989742        2.81620443       11.12191455  C
     velocity          -4.39698693          2.77386870        -10.36879403
   atom               6.75190580        3.33153542       10.96362497  H
     velocity         -32.31287160         15.91235154          0.55019435
   atom               5.09652543        1.51350875        0.23639254  C
     velocity          -2.66977912          0.83592561         -7.72285937
   atom               4.19421118        0.96113261        0.46191534  H
     velocity          -9.51626101         25.52375368         -5.55044392
   atom              10.59461164        2.31160600       10.65286011  C
     velocity           3.44027519          0.86716655          4.68244299
   atom               9.68086224        2.44891458       10.00638937  H
     velocity         -13.04351904        -23.15168243         -2.74946538
   atom              11.73965468        3.03994307       10.30980081  C
     velocity          -1.98642562          3.35235227          4.10418140
   atom               4.60883558        3.87580088        9.25960473  O
     velocity           1.41571136         -3.18717183          7.86240575
   atom               5.51546617        3.84099641        8.84143691  H
     velocity         -16.73577195         17.80463886         17.05124315
