 DBCSR| CPU Multiplication driver                                           XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Use multiplication densification                                       T
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2021-12-05 00:21:56.280
 ***** ** ***  *** **   PROGRAM STARTED ON                               c51-014
 **    ****   ******    PROGRAM STARTED BY                                  jyhu
 ***** **    ** ** **   PROGRAM PROCESS ID                                 20384
  **** **  *******  **  PROGRAM STARTED IN /data/jyhu/1-CP2K/1-cubic-CoO/1-cut-1
                                           00/6-Deep/4-DPGEN/workdirs/fp/66e8976
                                           d-1e32-4b23-885c-d110dacd7d17/task.00
                                           0.000025

 CP2K| version string:                                          CP2K version 7.1
 CP2K| source code revision number:                                  git:e635599
 CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib   
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                           Mon Mar 8 20:53:19 CST 2021
 CP2K| Program compiled on                                                 mgt01
 CP2K| Program compiled for                                                local
 CP2K| Data directory path                                     /data/jyhu/basis/
 CP2K| Input file name                                                 input.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                        BASIS_MOLOPT
 GLOBAL| Potential file name                                      GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                      DPGEN
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                     ELPA
 GLOBAL| Run type                                                   ENERGY_FORCE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                            72
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name                Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz
 GLOBAL| CPUID                                                              1002

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             65549312      65549308      65549312      65549310
 MEMORY| MemFree              62226108      62010736      62226108      62092349
 MEMORY| Buffers                     0             0          2112          1408
 MEMORY| Cached                 112396        111852        243136        198316
 MEMORY| Slab                   186060        186060        191732        189114
 MEMORY| SReclaimable            39872         39872         46288         44080
 MEMORY| MemLikelyFree        62378376      62298736      62378376      62336154


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                         5611.816
 CELL_TOP| Vector a [angstrom    12.068     0.000     0.000    |a| =      12.068
 CELL_TOP| Vector b [angstrom     0.000    12.068     0.000    |b| =      12.068
 CELL_TOP| Vector c [angstrom     0.000     0.000    38.533    |c| =      38.533
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Numerically orthorhombic:                                         YES

 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                             5611.816
 CELL| Vector a [angstrom]:      12.068     0.000     0.000    |a| =      12.068
 CELL| Vector b [angstrom]:       0.000    12.068     0.000    |b| =      12.068
 CELL| Vector c [angstrom]:       0.000     0.000    38.533    |c| =      38.533
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                         5611.816
 CELL_REF| Vector a [angstrom    12.068     0.000     0.000    |a| =      12.068
 CELL_REF| Vector b [angstrom     0.000    12.068     0.000    |b| =      12.068
 CELL_REF| Vector c [angstrom     0.000     0.000    38.533    |c| =      38.533
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2019)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation               UKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    2
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW

 DFT+U| Method                                                  MULLIKEN_CHARGES
 DFT+U| Check atomic kind information for details
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             
 vdW POTENTIAL|                                                   Pair Potential
 vdW POTENTIAL|          DFT-D3 (Version 3.1)
 vdW POTENTIAL|          Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
 vdW POTENTIAL|          Zero Damping
 vdW POTENTIAL|          Cutoff Radius [Bohr]:                             20.00
 vdW POTENTIAL|          s6 Scaling Factor:                               1.0000
 vdW POTENTIAL|          sr6 Scaling Factor:                              1.2170
 vdW POTENTIAL|          s8 Scaling Factor:                               0.7220
 vdW POTENTIAL|          Cutoff for CN calculation:                   0.1000E-05

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                600.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               600.0
 QS|                           2) grid level                               200.0
 QS|                           3) grid level                                66.7
 QS|                           4) grid level                                22.2
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        30.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                3.2E-07
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-15
 QS|                         eps_rho_gspace:                             1.0E-13
 QS|                         eps_rho_rspace:                             1.0E-13
 QS|                         eps_gvg_rspace:                             3.2E-07
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   3.2E-09


 ATOMIC KIND INFORMATION

  1. Atomic kind: Al                                    Number of atoms:      40

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   31
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.365268       1.064825
                                                         4.376458       0.104866
                                                         1.999998      -0.862858
                                                         0.834300      -0.262031
                                                         0.307482      -0.018089
                                                         0.095840      -0.010281

                          1       2    3s                8.365268       0.314661
                                                         4.376458       0.067973
                                                         1.999998      -0.381507
                                                         0.834300      -0.269316
                                                         0.307482       0.083179
                                                         0.095840       0.115036

                          1       3    4s                8.365268      -0.139380
                                                         4.376458       0.299832
                                                         1.999998       0.115427
                                                         0.834300       0.879401
                                                         0.307482      -0.824138
                                                         0.095840       0.204433

                          1       4    3px               8.365268       1.285965
                                                         4.376458      -2.371337
                                                         1.999998      -1.725706
                                                         0.834300      -0.389232
                                                         0.307482      -0.014707
                                                         0.095840       0.000199
                          1       4    3py               8.365268       1.285965
                                                         4.376458      -2.371337
                                                         1.999998      -1.725706
                                                         0.834300      -0.389232
                                                         0.307482      -0.014707
                                                         0.095840       0.000199
                          1       4    3pz               8.365268       1.285965
                                                         4.376458      -2.371337
                                                         1.999998      -1.725706
                                                         0.834300      -0.389232
                                                         0.307482      -0.014707
                                                         0.095840       0.000199

                          1       5    4px               8.365268      -0.139636
                                                         4.376458      -0.041761
                                                         1.999998      -0.203152
                                                         0.834300      -0.062856
                                                         0.307482       0.217329
                                                         0.095840       0.036248
                          1       5    4py               8.365268      -0.139636
                                                         4.376458      -0.041761
                                                         1.999998      -0.203152
                                                         0.834300      -0.062856
                                                         0.307482       0.217329
                                                         0.095840       0.036248
                          1       5    4pz               8.365268      -0.139636
                                                         4.376458      -0.041761
                                                         1.999998      -0.203152
                                                         0.834300      -0.062856
                                                         0.307482       0.217329
                                                         0.095840       0.036248

                          1       6    4dx2              8.365268      10.317377
                                                         4.376458       5.299795
                                                         1.999998       1.799234
                                                         0.834300       0.387793
                                                         0.307482       0.052793
                                                         0.095840       0.001852
                          1       6    4dxy              8.365268      17.870222
                                                         4.376458       9.179514
                                                         1.999998       3.116365
                                                         0.834300       0.671678
                                                         0.307482       0.091440
                                                         0.095840       0.003207
                          1       6    4dxz              8.365268      17.870222
                                                         4.376458       9.179514
                                                         1.999998       3.116365
                                                         0.834300       0.671678
                                                         0.307482       0.091440
                                                         0.095840       0.003207
                          1       6    4dy2              8.365268      10.317377
                                                         4.376458       5.299795
                                                         1.999998       1.799234
                                                         0.834300       0.387793
                                                         0.307482       0.052793
                                                         0.095840       0.001852
                          1       6    4dyz              8.365268      17.870222
                                                         4.376458       9.179514
                                                         1.999998       3.116365
                                                         0.834300       0.671678
                                                         0.307482       0.091440
                                                         0.095840       0.003207
                          1       6    4dz2              8.365268      10.317377
                                                         4.376458       5.299795
                                                         1.999998       1.799234
                                                         0.834300       0.387793
                                                         0.307482       0.052793
                                                         0.095840       0.001852

                          1       7    5dx2              8.365268      -6.769324
                                                         4.376458      -3.376985
                                                         1.999998      -1.595477
                                                         0.834300       0.024020
                                                         0.307482       0.083232
                                                         0.095840       0.017285
                          1       7    5dxy              8.365268     -11.724813
                                                         4.376458      -5.849110
                                                         1.999998      -2.763447
                                                         0.834300       0.041604
                                                         0.307482       0.144162
                                                         0.095840       0.029938
                          1       7    5dxz              8.365268     -11.724813
                                                         4.376458      -5.849110
                                                         1.999998      -2.763447
                                                         0.834300       0.041604
                                                         0.307482       0.144162
                                                         0.095840       0.029938
                          1       7    5dy2              8.365268      -6.769324
                                                         4.376458      -3.376985
                                                         1.999998      -1.595477
                                                         0.834300       0.024020
                                                         0.307482       0.083232
                                                         0.095840       0.017285
                          1       7    5dyz              8.365268     -11.724813
                                                         4.376458      -5.849110
                                                         1.999998      -2.763447
                                                         0.834300       0.041604
                                                         0.307482       0.144162
                                                         0.095840       0.029938
                          1       7    5dz2              8.365268      -6.769324
                                                         4.376458      -3.376985
                                                         1.999998      -1.595477
                                                         0.834300       0.024020
                                                         0.307482       0.083232
                                                         0.095840       0.017285

                          1       8    5fx3              8.365268      -0.608021
                                                         4.376458      -0.793512
                                                         1.999998      -0.517880
                                                         0.834300      -0.502812
                                                         0.307482      -0.065982
                                                         0.095840       0.003032
                          1       8    5fx2y             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fx2z             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fxy2             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fxyz             8.365268      -2.354856
                                                         4.376458      -3.073258
                                                         1.999998      -2.005739
                                                         0.834300      -1.947383
                                                         0.307482      -0.255547
                                                         0.095840       0.011745
                          1       8    5fxz2             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fy3              8.365268      -0.608021
                                                         4.376458      -0.793512
                                                         1.999998      -0.517880
                                                         0.834300      -0.502812
                                                         0.307482      -0.065982
                                                         0.095840       0.003032
                          1       8    5fy2z             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fyz2             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fz3              8.365268      -0.608021
                                                         4.376458      -0.793512
                                                         1.999998      -0.517880
                                                         0.834300      -0.502812
                                                         0.307482      -0.065982
                                                         0.095840       0.003032

     GTH Potential information for                                   GTH-PBE-q17

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               3.967467
       Electronic configuration (s p d ...):                           4   6   7

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.355000    4.828197    0.368143

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.276801   -0.584496    9.286293
                                    9.286293  -11.988552
                   1    0.268158   -6.851953    5.680133
                                    5.680133   -6.720824
                   2    0.222584  -12.333150

     A DFT+U correction is applied to atoms of this atomic kind:
       Angular quantum momentum number L:                                      2
       U(eff) = (U - J) value in [eV]:                                     3.600

  2. Atomic kind: Co                                    Number of atoms:      40

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   31
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.365268       1.064825
                                                         4.376458       0.104866
                                                         1.999998      -0.862858
                                                         0.834300      -0.262031
                                                         0.307482      -0.018089
                                                         0.095840      -0.010281

                          1       2    3s                8.365268       0.314661
                                                         4.376458       0.067973
                                                         1.999998      -0.381507
                                                         0.834300      -0.269316
                                                         0.307482       0.083179
                                                         0.095840       0.115036

                          1       3    4s                8.365268      -0.139380
                                                         4.376458       0.299832
                                                         1.999998       0.115427
                                                         0.834300       0.879401
                                                         0.307482      -0.824138
                                                         0.095840       0.204433

                          1       4    3px               8.365268       1.285965
                                                         4.376458      -2.371337
                                                         1.999998      -1.725706
                                                         0.834300      -0.389232
                                                         0.307482      -0.014707
                                                         0.095840       0.000199
                          1       4    3py               8.365268       1.285965
                                                         4.376458      -2.371337
                                                         1.999998      -1.725706
                                                         0.834300      -0.389232
                                                         0.307482      -0.014707
                                                         0.095840       0.000199
                          1       4    3pz               8.365268       1.285965
                                                         4.376458      -2.371337
                                                         1.999998      -1.725706
                                                         0.834300      -0.389232
                                                         0.307482      -0.014707
                                                         0.095840       0.000199

                          1       5    4px               8.365268      -0.139636
                                                         4.376458      -0.041761
                                                         1.999998      -0.203152
                                                         0.834300      -0.062856
                                                         0.307482       0.217329
                                                         0.095840       0.036248
                          1       5    4py               8.365268      -0.139636
                                                         4.376458      -0.041761
                                                         1.999998      -0.203152
                                                         0.834300      -0.062856
                                                         0.307482       0.217329
                                                         0.095840       0.036248
                          1       5    4pz               8.365268      -0.139636
                                                         4.376458      -0.041761
                                                         1.999998      -0.203152
                                                         0.834300      -0.062856
                                                         0.307482       0.217329
                                                         0.095840       0.036248

                          1       6    4dx2              8.365268      10.317377
                                                         4.376458       5.299795
                                                         1.999998       1.799234
                                                         0.834300       0.387793
                                                         0.307482       0.052793
                                                         0.095840       0.001852
                          1       6    4dxy              8.365268      17.870222
                                                         4.376458       9.179514
                                                         1.999998       3.116365
                                                         0.834300       0.671678
                                                         0.307482       0.091440
                                                         0.095840       0.003207
                          1       6    4dxz              8.365268      17.870222
                                                         4.376458       9.179514
                                                         1.999998       3.116365
                                                         0.834300       0.671678
                                                         0.307482       0.091440
                                                         0.095840       0.003207
                          1       6    4dy2              8.365268      10.317377
                                                         4.376458       5.299795
                                                         1.999998       1.799234
                                                         0.834300       0.387793
                                                         0.307482       0.052793
                                                         0.095840       0.001852
                          1       6    4dyz              8.365268      17.870222
                                                         4.376458       9.179514
                                                         1.999998       3.116365
                                                         0.834300       0.671678
                                                         0.307482       0.091440
                                                         0.095840       0.003207
                          1       6    4dz2              8.365268      10.317377
                                                         4.376458       5.299795
                                                         1.999998       1.799234
                                                         0.834300       0.387793
                                                         0.307482       0.052793
                                                         0.095840       0.001852

                          1       7    5dx2              8.365268      -6.769324
                                                         4.376458      -3.376985
                                                         1.999998      -1.595477
                                                         0.834300       0.024020
                                                         0.307482       0.083232
                                                         0.095840       0.017285
                          1       7    5dxy              8.365268     -11.724813
                                                         4.376458      -5.849110
                                                         1.999998      -2.763447
                                                         0.834300       0.041604
                                                         0.307482       0.144162
                                                         0.095840       0.029938
                          1       7    5dxz              8.365268     -11.724813
                                                         4.376458      -5.849110
                                                         1.999998      -2.763447
                                                         0.834300       0.041604
                                                         0.307482       0.144162
                                                         0.095840       0.029938
                          1       7    5dy2              8.365268      -6.769324
                                                         4.376458      -3.376985
                                                         1.999998      -1.595477
                                                         0.834300       0.024020
                                                         0.307482       0.083232
                                                         0.095840       0.017285
                          1       7    5dyz              8.365268     -11.724813
                                                         4.376458      -5.849110
                                                         1.999998      -2.763447
                                                         0.834300       0.041604
                                                         0.307482       0.144162
                                                         0.095840       0.029938
                          1       7    5dz2              8.365268      -6.769324
                                                         4.376458      -3.376985
                                                         1.999998      -1.595477
                                                         0.834300       0.024020
                                                         0.307482       0.083232
                                                         0.095840       0.017285

                          1       8    5fx3              8.365268      -0.608021
                                                         4.376458      -0.793512
                                                         1.999998      -0.517880
                                                         0.834300      -0.502812
                                                         0.307482      -0.065982
                                                         0.095840       0.003032
                          1       8    5fx2y             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fx2z             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fxy2             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fxyz             8.365268      -2.354856
                                                         4.376458      -3.073258
                                                         1.999998      -2.005739
                                                         0.834300      -1.947383
                                                         0.307482      -0.255547
                                                         0.095840       0.011745
                          1       8    5fxz2             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fy3              8.365268      -0.608021
                                                         4.376458      -0.793512
                                                         1.999998      -0.517880
                                                         0.834300      -0.502812
                                                         0.307482      -0.065982
                                                         0.095840       0.003032
                          1       8    5fy2z             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fyz2             8.365268      -1.359576
                                                         4.376458      -1.774347
                                                         1.999998      -1.158014
                                                         0.834300      -1.124322
                                                         0.307482      -0.147540
                                                         0.095840       0.006781
                          1       8    5fz3              8.365268      -0.608021
                                                         4.376458      -0.793512
                                                         1.999998      -0.517880
                                                         0.834300      -0.502812
                                                         0.307482      -0.065982
                                                         0.095840       0.003032

     GTH Potential information for                                   GTH-PBE-q17

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               3.967467
       Electronic configuration (s p d ...):                           4   6   7

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.355000    4.828197    0.368143

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.276801   -0.584496    9.286293
                                    9.286293  -11.988552
                   1    0.268158   -6.851953    5.680133
                                    5.680133   -6.720824
                   2    0.222584  -12.333150

     A DFT+U correction is applied to atoms of this atomic kind:
       Angular quantum momentum number L:                                      2
       U(eff) = (U - J) value in [eV]:                                     3.600

  3. Atomic kind: H                                     Number of atoms:     294

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               3
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                    5
       Number of spherical basis functions:                                    5
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.068468      -0.133023
                                                         2.680223      -0.177618
                                                         0.791502      -0.258419
                                                         0.239116      -0.107525
                                                         0.082193      -0.014019

                          1       2    3s               10.068468       0.344673
                                                         2.680223       1.819821
                                                         0.791502      -0.999069
                                                         0.239116       0.017430
                                                         0.082193       0.082660

                          1       3    3px              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440
                          1       3    3py              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440
                          1       3    3pz              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440

     GTH Potential information for                                    GTH-PBE-q1

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:              12.500000
       Electronic configuration (s p d ...):                                   1

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.200000   -4.178900    0.724463

  4. Atomic kind: O                                     Number of atoms:     227

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

     GTH Potential information for                                    GTH-PBE-q6

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               8.360253
       Electronic configuration (s p d ...):                               2   4

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.244554  -16.667215    2.487311

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.220956   18.337458
                   1    0.211332


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   4
                             - Atoms:                                        601
                             - Shell sets:                                   601
                             - Shells:                                      2657
                             - Primitive Cartesian functions:               3085
                             - Cartesian basis functions:                   7128
                             - Spherical basis functions:                   6501

  Maximum angular momentum of- Orbital basis functions:                        3
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      3


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Co  27   11.331200    0.415674    4.250580     17.00      58.9332
       2     1 Co  27    9.746460    4.979270    6.410980     17.00      58.9332
       3     1 Co  27    3.777650   10.963900    6.334090     17.00      58.9332
       4     1 Co  27    9.799520    7.932370    6.215350     17.00      58.9332
       5     1 Co  27    3.767400    2.047490    6.277140     17.00      58.9332
       6     1 Co  27    9.768370   11.072700    6.258490     17.00      58.9332
       7     1 Co  27    0.805032    2.112450    2.012310     17.00      58.9332
       8     1 Co  27    9.777900    2.036420    6.219670     17.00      58.9332
       9     1 Co  27    3.839350    8.029300    6.136190     17.00      58.9332
      10     1 Co  27    5.232060    6.344300    4.110340     17.00      58.9332
      11     1 Co  27    5.268950    3.303960    4.063340     17.00      58.9332
      12     1 Co  27    5.284200    0.434947    4.140370     17.00      58.9332
      13     1 Co  27   11.192200    6.452810    4.242630     17.00      58.9332
      14     1 Co  27   11.422900    9.439920    4.148580     17.00      58.9332
      15     1 Co  27   11.239300    3.407130    4.124120     17.00      58.9332
      16     1 Co  27    0.808325   11.044500    2.040970     17.00      58.9332
      17     1 Co  27    6.678910    5.121380    1.944180     17.00      58.9332
      18     1 Co  27    5.367280    9.610750    4.028750     17.00      58.9332
      19     1 Co  27    0.766850    7.836050    1.958760     17.00      58.9332
      20     1 Co  27    6.822660   10.877400    1.829140     17.00      58.9332
      21     1 Co  27    0.639058    4.861360    2.040920     17.00      58.9332
      22     1 Co  27    6.724830    8.039220    1.875310     17.00      58.9332
      23     1 Co  27    3.640670    5.044320    6.331420     17.00      58.9332
      24     1 Co  27    2.406760    6.753710    8.379450     17.00      58.9332
      25     1 Co  27    6.921400    2.021880    2.034320     17.00      58.9332
      26     1 Co  27    2.268500    0.451084    8.441680     17.00      58.9332
      27     1 Co  27    2.235780    9.551560   38.215400     17.00      58.9332
      28     1 Co  27    8.318290    3.472750   38.365000     17.00      58.9332
      29     1 Co  27    2.361600    6.495130   38.333100     17.00      58.9332
      30     1 Co  27    8.493360    0.455876   38.416700     17.00      58.9332
      31     1 Co  27    2.284660    0.518070   38.360300     17.00      58.9332
      32     1 Co  27    8.252810    6.344110   38.284900     17.00      58.9332
      33     1 Co  27    8.125340    9.463720    8.481880     17.00      58.9332
      34     1 Co  27    2.258060    3.593110   38.316800     17.00      58.9332
      35     1 Co  27    8.226440    9.608790   38.430900     17.00      58.9332
      36     1 Co  27    8.261690    0.574894    8.583630     17.00      58.9332
      37     1 Co  27    2.232860    3.603490    8.504800     17.00      58.9332
      38     1 Co  27    8.220690    3.350770    8.536430     17.00      58.9332
      39     1 Co  27    2.295430    9.537240    8.554320     17.00      58.9332
      40     1 Co  27    8.072660    6.505470    8.519120     17.00      58.9332
      41     2 Co  27    6.745130    8.043630    6.435270     17.00      58.9332
      42     2 Co  27   11.536300    9.527040    8.482270     17.00      58.9332
      43     2 Co  27    5.290110    3.521310    8.466160     17.00      58.9332
      44     2 Co  27    5.128350    6.455820    8.468340     17.00      58.9332
      45     2 Co  27    2.497220    9.376350    4.041640     17.00      58.9332
      46     2 Co  27    8.111500    3.468190    4.085580     17.00      58.9332
      47     2 Co  27    2.177110    6.415490    4.078290     17.00      58.9332
      48     2 Co  27    8.250250    0.338546    4.139640     17.00      58.9332
      49     2 Co  27    2.276630    0.310247    4.191180     17.00      58.9332
      50     2 Co  27    8.186230    6.502820    4.203970     17.00      58.9332
      51     2 Co  27    2.149580    3.478570    4.138120     17.00      58.9332
      52     2 Co  27   11.471400    0.549872    8.416360     17.00      58.9332
      53     2 Co  27    8.290670    9.427650    4.109800     17.00      58.9332
      54     2 Co  27    5.389100    0.414991    8.578960     17.00      58.9332
      55     2 Co  27   11.482100    6.504660    8.457260     17.00      58.9332
      56     2 Co  27   11.405700    3.454540    8.512790     17.00      58.9332
      57     2 Co  27    5.179900    9.554310    8.546070     17.00      58.9332
      58     2 Co  27    0.893081   11.004200    6.290120     17.00      58.9332
      59     2 Co  27    6.748380    4.921070    6.359400     17.00      58.9332
      60     2 Co  27    0.812407    7.965540    6.257660     17.00      58.9332
      61     2 Co  27    6.754300    1.961530    6.474950     17.00      58.9332
      62     2 Co  27    6.839550   10.959500    6.401940     17.00      58.9332
      63     2 Co  27    0.753821    1.930000    6.345260     17.00      58.9332
      64     2 Co  27    0.700317    4.946540    6.197210     17.00      58.9332
      65     2 Co  27   11.185600    9.667940   38.329800     17.00      58.9332
      66     2 Co  27   11.406100    3.526620   38.382600     17.00      58.9332
      67     2 Co  27    9.850930    1.967360    1.907510     17.00      58.9332
      68     2 Co  27    3.810730    8.042890    2.022490     17.00      58.9332
      69     2 Co  27    3.671380    2.073120    2.081580     17.00      58.9332
      70     2 Co  27    9.729020    7.933850    2.129990     17.00      58.9332
      71     2 Co  27    9.700200    4.883120    2.002470     17.00      58.9332
      72     2 Co  27    5.237620    6.516880   38.291300     17.00      58.9332
      73     2 Co  27    3.760600    5.122450    1.996580     17.00      58.9332
      74     2 Co  27    5.189590    9.460920   38.330300     17.00      58.9332
      75     2 Co  27    9.867480   11.039700    2.104360     17.00      58.9332
      76     2 Co  27   11.398000    0.551861   38.246300     17.00      58.9332
      77     2 Co  27    5.342890    0.243702   38.262000     17.00      58.9332
      78     2 Co  27    3.872340   11.089200    1.977060     17.00      58.9332
      79     2 Co  27    5.243110    3.750530   38.221600     17.00      58.9332
      80     2 Co  27   11.381700    6.370630   38.082600     17.00      58.9332
      81     3 H    1    0.147150    1.397540   23.695800      1.00       1.0079
      82     3 H    1    1.182060    3.455090   11.229000      1.00       1.0079
      83     3 H    1    0.638849    1.835870   22.293900      1.00       1.0079
      84     3 H    1    1.059710   11.092700   13.429000      1.00       1.0079
      85     3 H    1   11.853000    1.530010   27.717100      1.00       1.0079
      86     3 H    1    9.409270    1.515360   22.854600      1.00       1.0079
      87     3 H    1    1.092210    0.811799   27.377900      1.00       1.0079
      88     3 H    1    2.846670    6.375690   15.548000      1.00       1.0079
      89     3 H    1    2.468660   10.277000   15.717800      1.00       1.0079
      90     3 H    1    8.979270    1.007630   18.675800      1.00       1.0079
      91     3 H    1    1.748230    8.657760   20.676300      1.00       1.0079
      92     3 H    1   11.563600    7.269320   10.948100      1.00       1.0079
      93     3 H    1    6.213150    3.668970   30.015000      1.00       1.0079
      94     3 H    1    8.081490    5.035920   18.518300      1.00       1.0079
      95     3 H    1    7.856840    3.192140   29.968100      1.00       1.0079
      96     3 H    1    5.513680    4.887010   15.947000      1.00       1.0079
      97     3 H    1    1.463640    2.373650   32.029400      1.00       1.0079
      98     3 H    1    3.675120    3.640250   18.162600      1.00       1.0079
      99     3 H    1    9.305990    3.074110   36.073600      1.00       1.0079
     100     3 H    1   11.001700    6.962770   22.457400      1.00       1.0079
     101     3 H    1    6.777100    3.291750   26.221200      1.00       1.0079
     102     3 H    1    5.238230    1.558920   25.218800      1.00       1.0079
     103     3 H    1   10.166400    8.497810   17.569100      1.00       1.0079
     104     3 H    1    9.504770    7.116720   17.706700      1.00       1.0079
     105     3 H    1    3.594790    9.932270   21.544400      1.00       1.0079
     106     3 H    1    6.878540    5.874610   30.775800      1.00       1.0079
     107     3 H    1    7.641370    7.569640   24.475700      1.00       1.0079
     108     3 H    1    5.615360    0.620821   17.220600      1.00       1.0079
     109     3 H    1   10.899100    3.893950   33.015700      1.00       1.0079
     110     3 H    1    4.420050    6.285620   35.881800      1.00       1.0079
     111     3 H    1    1.416990    4.644730   21.313900      1.00       1.0079
     112     3 H    1    6.647190    2.120620   18.938400      1.00       1.0079
     113     3 H    1    1.875000    5.269320   17.757800      1.00       1.0079
     114     3 H    1    0.447179    5.394720   18.429300      1.00       1.0079
     115     3 H    1    3.871470    2.658000   22.065500      1.00       1.0079
     116     3 H    1    8.209220    1.890120   32.693400      1.00       1.0079
     117     3 H    1   -0.041248   11.507200   29.016100      1.00       1.0079
     118     3 H    1    4.125090   10.060900   24.646700      1.00       1.0079
     119     3 H    1    1.059590    3.633240   17.211400      1.00       1.0079
     120     3 H    1    0.508908   11.353000   37.266600      1.00       1.0079
     121     3 H    1   10.201000    4.556290   19.653800      1.00       1.0079
     122     3 H    1    3.535990    0.516706   32.430600      1.00       1.0079
     123     3 H    1    2.508180    2.009550   14.163900      1.00       1.0079
     124     3 H    1   11.123000    3.379930   23.593000      1.00       1.0079
     125     3 H    1    8.685430   10.989600   27.660600      1.00       1.0079
     126     3 H    1    4.627900    2.413260   28.179400      1.00       1.0079
     127     3 H    1    2.042940    0.357328   15.199700      1.00       1.0079
     128     3 H    1    9.774930    9.252630   10.668400      1.00       1.0079
     129     3 H    1    4.428100    6.060630   26.881700      1.00       1.0079
     130     3 H    1    8.764640    6.178760   26.997000      1.00       1.0079
     131     3 H    1    4.937590    6.048410   21.520000      1.00       1.0079
     132     3 H    1    2.449370    9.523560   30.980800      1.00       1.0079
     133     3 H    1   10.805100   11.989800   32.437400      1.00       1.0079
     134     3 H    1   10.596900    0.722578   30.574100      1.00       1.0079
     135     3 H    1    2.161860   10.516000   32.844300      1.00       1.0079
     136     3 H    1   11.710500    9.479430   11.143600      1.00       1.0079
     137     3 H    1    8.762200    8.466580   21.418900      1.00       1.0079
     138     3 H    1    5.427980    9.986320   19.530600      1.00       1.0079
     139     3 H    1    5.266480   10.454600   10.857400      1.00       1.0079
     140     3 H    1    5.254710   11.400100   18.887400      1.00       1.0079
     141     3 H    1    1.582180    3.473480   34.267100      1.00       1.0079
     142     3 H    1    0.718093   10.278900   29.727100      1.00       1.0079
     143     3 H    1    9.409120    4.214590   26.050400      1.00       1.0079
     144     3 H    1    0.201361    5.044790   23.389300      1.00       1.0079
     145     3 H    1   10.284600   10.407000   22.842100      1.00       1.0079
     146     3 H    1    8.179460    2.322320   10.995600      1.00       1.0079
     147     3 H    1    0.595137   11.656900   22.573000      1.00       1.0079
     148     3 H    1    8.300630    2.045770   34.369000      1.00       1.0079
     149     3 H    1   11.246100    8.366260   26.290900      1.00       1.0079
     150     3 H    1    8.048970   10.953800   26.416200      1.00       1.0079
     151     3 H    1    6.258960    5.303030   19.755400      1.00       1.0079
     152     3 H    1    3.110620    9.300090   18.114600      1.00       1.0079
     153     3 H    1   10.188200    9.416670   35.597600      1.00       1.0079
     154     3 H    1    1.764030    5.950240   14.517100      1.00       1.0079
     155     3 H    1    7.321730    6.312830   16.435800      1.00       1.0079
     156     3 H    1    9.877840   10.311300   13.056300      1.00       1.0079
     157     3 H    1   10.807000    4.843230   26.242100      1.00       1.0079
     158     3 H    1    9.838780    8.567550   19.710500      1.00       1.0079
     159     3 H    1    7.343130    7.716840   21.900100      1.00       1.0079
     160     3 H    1    7.877840    7.768320   26.001900      1.00       1.0079
     161     3 H    1    2.092750    6.255090   24.265500      1.00       1.0079
     162     3 H    1    8.289570    5.754770   22.639700      1.00       1.0079
     163     3 H    1    8.571510    5.264320   24.012800      1.00       1.0079
     164     3 H    1    8.777880    9.283690   28.885000      1.00       1.0079
     165     3 H    1    2.215080    1.622180   31.030500      1.00       1.0079
     166     3 H    1    5.367440   11.118500   21.644700      1.00       1.0079
     167     3 H    1   10.812000    3.131400   16.958400      1.00       1.0079
     168     3 H    1    4.916310    6.798440   32.112900      1.00       1.0079
     169     3 H    1   10.395600    7.083040   34.221000      1.00       1.0079
     170     3 H    1    6.758950    3.076830   17.692900      1.00       1.0079
     171     3 H    1    4.855520    0.220521   22.738900      1.00       1.0079
     172     3 H    1   11.987600   11.982900   25.545700      1.00       1.0079
     173     3 H    1   10.146200    8.655760   31.899600      1.00       1.0079
     174     3 H    1    1.525320    6.207310   30.800100      1.00       1.0079
     175     3 H    1    6.332790   11.803900   35.885500      1.00       1.0079
     176     3 H    1    4.201790    9.621030   31.845700      1.00       1.0079
     177     3 H    1    5.793700    0.996164   14.018500      1.00       1.0079
     178     3 H    1    5.955670    9.862800   33.219600      1.00       1.0079
     179     3 H    1    7.980730    4.770020   16.304800      1.00       1.0079
     180     3 H    1    4.205150    8.281410   18.247200      1.00       1.0079
     181     3 H    1    4.114760    6.325580   22.902600      1.00       1.0079
     182     3 H    1    0.445566    4.331440   15.165300      1.00       1.0079
     183     3 H    1    7.929670    8.238610   33.246100      1.00       1.0079
     184     3 H    1    3.345200    3.843590   35.930500      1.00       1.0079
     185     3 H    1    6.271820    8.125360   18.643000      1.00       1.0079
     186     3 H    1    1.175880    2.218470   16.695800      1.00       1.0079
     187     3 H    1    0.783509    5.886520   26.962200      1.00       1.0079
     188     3 H    1    0.976298   11.859400   19.011500      1.00       1.0079
     189     3 H    1    9.025800    3.460550   13.889900      1.00       1.0079
     190     3 H    1    0.334966    7.335940   22.231000      1.00       1.0079
     191     3 H    1    3.972270    5.930290   13.402000      1.00       1.0079
     192     3 H    1    5.012140    7.673390   10.596300      1.00       1.0079
     193     3 H    1    6.119900   10.448000   15.238600      1.00       1.0079
     194     3 H    1    7.632750   10.993600   15.151800      1.00       1.0079
     195     3 H    1    1.285020    7.313010   20.333500      1.00       1.0079
     196     3 H    1    9.368650    3.526570   33.189000      1.00       1.0079
     197     3 H    1    8.067840    9.379280   11.127800      1.00       1.0079
     198     3 H    1    0.952231    8.946300   31.020200      1.00       1.0079
     199     3 H    1   11.015000    4.409590   13.638800      1.00       1.0079
     200     3 H    1   10.012300    5.128840   12.746200      1.00       1.0079
     201     3 H    1    7.958940    3.981370   19.819700      1.00       1.0079
     202     3 H    1    0.987899    7.582350   28.390200      1.00       1.0079
     203     3 H    1    7.947680   11.124800   19.243700      1.00       1.0079
     204     3 H    1    3.653490   10.683700   33.389200      1.00       1.0079
     205     3 H    1    4.711150   10.981200   28.631200      1.00       1.0079
     206     3 H    1    2.726260    5.389790   20.691100      1.00       1.0079
     207     3 H    1    1.838080    4.492630   33.130400      1.00       1.0079
     208     3 H    1    1.597970    2.586970   26.442500      1.00       1.0079
     209     3 H    1    3.789030    2.212990   13.132400      1.00       1.0079
     210     3 H    1    8.139340    3.844920   11.557000      1.00       1.0079
     211     3 H    1    2.801920    5.954100   28.754000      1.00       1.0079
     212     3 H    1    3.110440    4.336070   28.928500      1.00       1.0079
     213     3 H    1   10.597100    2.025870   21.282900      1.00       1.0079
     214     3 H    1   11.631200    1.495410   20.165500      1.00       1.0079
     215     3 H    1    6.460420    1.524930   29.284900      1.00       1.0079
     216     3 H    1    7.156840    0.227365   28.611500      1.00       1.0079
     217     3 H    1    9.150420   10.923300   17.044300      1.00       1.0079
     218     3 H    1    9.688870   11.791400   15.824200      1.00       1.0079
     219     3 H    1    4.037420    8.518340   26.004800      1.00       1.0079
     220     3 H    1    5.184880    4.759870   26.820800      1.00       1.0079
     221     3 H    1    9.908020    4.955360    9.724920      1.00       1.0079
     222     3 H    1    6.516820    0.578507   25.175600      1.00       1.0079
     223     3 H    1   10.587600    8.103990   14.810400      1.00       1.0079
     224     3 H    1    4.966910    6.379410   12.233100      1.00       1.0079
     225     3 H    1    1.942270   11.083100   27.847800      1.00       1.0079
     226     3 H    1    5.886410    9.958830   28.400100      1.00       1.0079
     227     3 H    1    8.906620    0.185621   22.137300      1.00       1.0079
     228     3 H    1    0.484653    7.621030   17.263500      1.00       1.0079
     229     3 H    1    2.400270    9.219180   12.510600      1.00       1.0079
     230     3 H    1    3.921000    4.448240   16.790200      1.00       1.0079
     231     3 H    1    0.358847    3.260900   29.842700      1.00       1.0079
     232     3 H    1    2.084820    0.839637   35.612700      1.00       1.0079
     233     3 H    1    2.521510    7.597250   27.649100      1.00       1.0079
     234     3 H    1    5.971340    3.804990   10.931300      1.00       1.0079
     235     3 H    1    1.026150    0.145942   10.674100      1.00       1.0079
     236     3 H    1   10.775800    9.110310   20.846500      1.00       1.0079
     237     3 H    1    7.134720    7.830270   32.100800      1.00       1.0079
     238     3 H    1    2.588920   10.235600   24.943300      1.00       1.0079
     239     3 H    1    4.382130    9.093490   16.344800      1.00       1.0079
     240     3 H    1    9.476230   10.649400   18.881600      1.00       1.0079
     241     3 H    1    2.484690    8.707080   23.964700      1.00       1.0079
     242     3 H    1    7.212920    6.142910   27.076500      1.00       1.0079
     243     3 H    1    1.182130    4.422660   26.346300      1.00       1.0079
     244     3 H    1    1.105630    4.157610   24.077600      1.00       1.0079
     245     3 H    1    3.003880    3.178780   26.544300      1.00       1.0079
     246     3 H    1    9.214620    9.274370   23.185200      1.00       1.0079
     247     3 H    1    6.424090    6.918200   14.669900      1.00       1.0079
     248     3 H    1    4.527400    0.246264   31.182400      1.00       1.0079
     249     3 H    1    6.805460    2.756020   21.738300      1.00       1.0079
     250     3 H    1    2.938490    0.224181   19.467700      1.00       1.0079
     251     3 H    1   10.375300    8.101720   30.594600      1.00       1.0079
     252     3 H    1   10.191500    2.632490   24.719400      1.00       1.0079
     253     3 H    1    0.807699    3.729980   35.988800      1.00       1.0079
     254     3 H    1    3.025720    5.250910   25.046800      1.00       1.0079
     255     3 H    1    5.870060    2.886840   23.893300      1.00       1.0079
     256     3 H    1    7.567470   10.635400   24.315000      1.00       1.0079
     257     3 H    1    6.162030   11.173500   23.804800      1.00       1.0079
     258     3 H    1   10.520400    6.101790   29.462000      1.00       1.0079
     259     3 H    1    7.635330    1.894370   20.755700      1.00       1.0079
     260     3 H    1   11.095600    9.757390   27.917100      1.00       1.0079
     261     3 H    1   10.385800    9.926030   26.521200      1.00       1.0079
     262     3 H    1    5.957740   11.228800   32.473100      1.00       1.0079
     263     3 H    1   11.527400    0.847196   14.851200      1.00       1.0079
     264     3 H    1   10.445100    1.577750   15.763800      1.00       1.0079
     265     3 H    1    4.723660    2.531600   33.061600      1.00       1.0079
     266     3 H    1    7.062800    9.210900   36.184600      1.00       1.0079
     267     3 H    1    3.023710    6.854140   33.038800      1.00       1.0079
     268     3 H    1    9.144700    6.282130   30.252700      1.00       1.0079
     269     3 H    1    8.700360    0.842605   35.746400      1.00       1.0079
     270     3 H    1    6.445220    4.287480   23.499100      1.00       1.0079
     271     3 H    1    5.434980    7.254460   19.571600      1.00       1.0079
     272     3 H    1    9.884500    2.532920   29.959700      1.00       1.0079
     273     3 H    1    5.279660    6.712540   33.578000      1.00       1.0079
     274     3 H    1    5.661290    4.988340   35.911500      1.00       1.0079
     275     3 H    1    5.169940    3.737200   34.079100      1.00       1.0079
     276     3 H    1    5.251420    4.339950   31.588400      1.00       1.0079
     277     3 H    1    9.865770    6.413970   32.962300      1.00       1.0079
     278     3 H    1    7.950830    5.118900   35.999100      1.00       1.0079
     279     3 H    1    3.412180    2.497270   20.075400      1.00       1.0079
     280     3 H    1    4.152460    1.846750   18.781100      1.00       1.0079
     281     3 H    1    4.980460    4.666270   14.466200      1.00       1.0079
     282     3 H    1    9.693380    3.458430   31.093100      1.00       1.0079
     283     3 H    1    2.925520   11.241500   26.649200      1.00       1.0079
     284     3 H    1    5.902360    8.625880   24.868100      1.00       1.0079
     285     3 H    1    3.717970    1.666500   29.174700      1.00       1.0079
     286     3 H    1    9.719790    1.951250   19.513300      1.00       1.0079
     287     3 H    1    1.752580    7.520900   32.656700      1.00       1.0079
     288     3 H    1   11.826700    1.541250   30.510700      1.00       1.0079
     289     3 H    1    6.739490    6.662310   10.739200      1.00       1.0079
     290     3 H    1    0.223074    5.841040   10.910100      1.00       1.0079
     291     3 H    1    8.651600    0.284561   11.727200      1.00       1.0079
     292     3 H    1    7.161410    1.904550   37.137400      1.00       1.0079
     293     3 H    1    4.082940    9.298990   35.955100      1.00       1.0079
     294     3 H    1    9.894400   12.013200   36.293800      1.00       1.0079
     295     3 H    1   11.639000    2.667060   36.110400      1.00       1.0079
     296     3 H    1    2.279300    6.775280   35.327900      1.00       1.0079
     297     3 H    1    9.658440    8.155130   37.213500      1.00       1.0079
     298     3 H    1    5.237140    8.198510   36.135300      1.00       1.0079
     299     3 H    1    2.019670    9.595290   35.509300      1.00       1.0079
     300     3 H    1   11.576100    5.529970   35.925300      1.00       1.0079
     301     3 H    1    2.143130    5.427770   36.001400      1.00       1.0079
     302     3 H    1    3.472700    0.372518   24.297700      1.00       1.0079
     303     3 H    1    8.057110    8.165560   28.131100      1.00       1.0079
     304     3 H    1   11.470900   10.091600   35.715700      1.00       1.0079
     305     3 H    1    0.392401   11.516200   34.087400      1.00       1.0079
     306     3 H    1   12.119200    6.218280   31.035500      1.00       1.0079
     307     3 H    1    7.049280    3.514170   27.830600      1.00       1.0079
     308     3 H    1    0.646078    7.983760   37.194900      1.00       1.0079
     309     3 H    1    6.770250    3.737340   36.027800      1.00       1.0079
     310     3 H    1   11.414300    6.989440   25.575800      1.00       1.0079
     311     3 H    1    4.538820    5.015420   30.438000      1.00       1.0079
     312     3 H    1    8.100520   10.460600   36.123700      1.00       1.0079
     313     3 H    1    4.877290   -0.076028   35.504200      1.00       1.0079
     314     3 H    1    4.338700    4.031010   21.331500      1.00       1.0079
     315     3 H    1    4.102300    9.103450   27.473100      1.00       1.0079
     316     3 H    1   10.292000   10.863000   31.498800      1.00       1.0079
     317     3 H    1   12.076200    0.091125   17.941700      1.00       1.0079
     318     3 H    1    2.077970    8.449730   10.612200      1.00       1.0079
     319     3 H    1   11.458600    1.963880   10.821000      1.00       1.0079
     320     3 H    1    2.464350    8.373610   13.721900      1.00       1.0079
     321     3 H    1    9.350710    7.080720   15.073700      1.00       1.0079
     322     3 H    1    2.169390   11.367700   20.538500      1.00       1.0079
     323     3 H    1    1.403480    9.719520   16.751900      1.00       1.0079
     324     3 H    1    2.228200   11.188800   10.472900      1.00       1.0079
     325     3 H    1    2.637410    3.251140   11.618800      1.00       1.0079
     326     3 H    1    8.060750    7.278510   10.831000      1.00       1.0079
     327     3 H    1    3.236010    6.725820   10.702000      1.00       1.0079
     328     3 H    1    9.509190    2.766910   17.670200      1.00       1.0079
     329     3 H    1   10.998600    3.417720   11.428700      1.00       1.0079
     330     3 H    1   11.290800   11.847600   11.236500      1.00       1.0079
     331     3 H    1   11.356500   11.315100   24.253200      1.00       1.0079
     332     3 H    1    4.125600    1.924000    9.700000      1.00       1.0079
     333     3 H    1    0.956427    8.623030   24.768500      1.00       1.0079
     334     3 H    1    0.081806    4.080320   28.750200      1.00       1.0079
     335     3 H    1   11.745400    5.643570   15.055100      1.00       1.0079
     336     3 H    1    1.352860    0.359859   12.711900      1.00       1.0079
     337     3 H    1    3.802750    9.440120   10.801500      1.00       1.0079
     338     3 H    1    4.053560    0.257331   11.065100      1.00       1.0079
     339     3 H    1    2.178170    5.537290   11.075200      1.00       1.0079
     340     3 H    1    0.689840   10.170900   23.028300      1.00       1.0079
     341     3 H    1    4.554350    4.333130   10.549900      1.00       1.0079
     342     3 H    1    9.934640   11.212800    9.681300      1.00       1.0079
     343     3 H    1   12.015900    9.650150   15.273900      1.00       1.0079
     344     3 H    1    5.401870    0.848866   11.787400      1.00       1.0079
     345     3 H    1   10.116400    7.937000    9.441920      1.00       1.0079
     346     3 H    1    9.796990    0.921347   10.741500      1.00       1.0079
     347     3 H    1    2.391550   11.237300   36.126300      1.00       1.0079
     348     3 H    1    4.635240    5.313850   19.138000      1.00       1.0079
     349     3 H    1    2.992970    1.820550   24.365600      1.00       1.0079
     350     3 H    1    9.881250   11.788400   13.611600      1.00       1.0079
     351     3 H    1    4.116250    8.517260   21.649600      1.00       1.0079
     352     3 H    1    8.208300    2.724960   15.116900      1.00       1.0079
     353     3 H    1    5.095540    8.041900   23.662600      1.00       1.0079
     354     3 H    1    4.171030    9.174720   14.675700      1.00       1.0079
     355     3 H    1    8.136430   12.217400   32.063300      1.00       1.0079
     356     3 H    1    3.004630    0.844849   16.454700      1.00       1.0079
     357     3 H    1    0.735159    0.551581   32.938300      1.00       1.0079
     358     3 H    1    7.069980    9.803880   13.295700      1.00       1.0079
     359     3 H    1    7.132390    0.256034   30.830300      1.00       1.0079
     360     3 H    1    0.422659    8.540400   18.552000      1.00       1.0079
     361     3 H    1    6.167930    8.992520   12.257400      1.00       1.0079
     362     3 H    1    4.524200    9.154900   30.496600      1.00       1.0079
     363     3 H    1    3.965600    1.858050   37.095700      1.00       1.0079
     364     3 H    1   11.558200    3.975510   19.832600      1.00       1.0079
     365     3 H    1    4.874600   11.885900   16.144400      1.00       1.0079
     366     3 H    1    7.141620    6.330670   35.899700      1.00       1.0079
     367     3 H    1    6.381010    2.361290   13.577800      1.00       1.0079
     368     3 H    1    9.754760    2.906950   27.725100      1.00       1.0079
     369     3 H    1    7.094500    7.273460   29.900700      1.00       1.0079
     370     3 H    1    9.532980    1.570520   26.853700      1.00       1.0079
     371     3 H    1   11.458500    0.718834   35.388200      1.00       1.0079
     372     3 H    1    9.961380    5.632890   36.263000      1.00       1.0079
     373     3 H    1   10.566800   10.103300   15.163700      1.00       1.0079
     374     3 H    1    7.584670    7.958950   14.543200      1.00       1.0079
     375     4 O    8    6.918000   11.008200    4.139760      6.00      15.9994
     376     4 O    8    9.953350    9.179770   20.415900      6.00      15.9994
     377     4 O    8   11.265500    6.495280    6.202610      6.00      15.9994
     378     4 O    8    0.755895    1.919500    4.272070      6.00      15.9994
     379     4 O    8    2.179590    6.534990    6.178000      6.00      15.9994
     380     4 O    8   10.247800    4.203800   12.998500      6.00      15.9994
     381     4 O    8    6.883590    8.124840    4.094020      6.00      15.9994
     382     4 O    8    8.345320    9.384590    6.499500      6.00      15.9994
     383     4 O    8    6.991990    8.423690   32.914900      6.00      15.9994
     384     4 O    8    2.366230    3.400740    6.332180      6.00      15.9994
     385     4 O    8    8.145900    4.910720   19.563000      6.00      15.9994
     386     4 O    8    3.727900    4.955050    4.202590      6.00      15.9994
     387     4 O    8    5.194840    0.422910    6.236550      6.00      15.9994
     388     4 O    8    9.719470    4.985910    4.325520      6.00      15.9994
     389     4 O    8    9.840880    8.023390    4.103280      6.00      15.9994
     390     4 O    8    7.376510    6.807990   30.728600      6.00      15.9994
     391     4 O    8    9.770740   11.125500    4.258100      6.00      15.9994
     392     4 O    8    3.849480   10.987300    3.962490      6.00      15.9994
     393     4 O    8    0.453040    5.095420   26.399200      6.00      15.9994
     394     4 O    8    4.762340    3.487340   33.175800      6.00      15.9994
     395     4 O    8   10.583300    0.821960   15.121600      6.00      15.9994
     396     4 O    8    3.830890   11.090700    8.320760      6.00      15.9994
     397     4 O    8    1.406460    3.661100   33.334000      6.00      15.9994
     398     4 O    8    9.750850    2.083640    8.462900      6.00      15.9994
     399     4 O    8    3.746730    8.125530    8.264340      6.00      15.9994
     400     4 O    8    3.281250    1.984930   19.200600      6.00      15.9994
     401     4 O    8    6.800990   11.001200    8.552350      6.00      15.9994
     402     4 O    8    3.785360    4.930730    8.438250      6.00      15.9994
     403     4 O    8    6.934280    3.948830   26.890300      6.00      15.9994
     404     4 O    8    6.757710    4.965300    8.387660      6.00      15.9994
     405     4 O    8    0.719419    8.026990    8.368170      6.00      15.9994
     406     4 O    8    5.490000    4.744550   30.720300      6.00      15.9994
     407     4 O    8    6.734430    1.860400    8.502600      6.00      15.9994
     408     4 O    8    0.731509   11.083000    8.257480      6.00      15.9994
     409     4 O    8    3.658180    8.338050   26.916600      6.00      15.9994
     410     4 O    8    5.262610    3.429070    6.279110      6.00      15.9994
     411     4 O    8   11.296700    9.537790    6.315960      6.00      15.9994
     412     4 O    8   10.014800   11.721100   31.819600      6.00      15.9994
     413     4 O    8    8.191760    3.458750    6.366160      6.00      15.9994
     414     4 O    8    2.371080    9.486300    6.310450      6.00      15.9994
     415     4 O    8    1.466480    9.787780   31.017200      6.00      15.9994
     416     4 O    8   11.334000    0.576322    6.387700      6.00      15.9994
     417     4 O    8    5.185370    6.359610    6.365750      6.00      15.9994
     418     4 O    8    3.875400    0.879384   31.589000      6.00      15.9994
     419     4 O    8   11.257600    3.451140    6.351770      6.00      15.9994
     420     4 O    8    2.273760    0.497548    6.314080      6.00      15.9994
     421     4 O    8    5.349470    9.584030    6.240450      6.00      15.9994
     422     4 O    8    8.205490    6.407700    6.323200      6.00      15.9994
     423     4 O    8    8.252450    0.305828    6.336700      6.00      15.9994
     424     4 O    8    5.865580    3.538350   23.113600      6.00      15.9994
     425     4 O    8    0.818661    8.028970    4.231110      6.00      15.9994
     426     4 O    8    3.612440    1.958760    4.184680      6.00      15.9994
     427     4 O    8   11.258700    6.607040    1.769210      6.00      15.9994
     428     4 O    8   11.171400    3.443370    2.011070      6.00      15.9994
     429     4 O    8    4.892990   10.049400   28.641400      6.00      15.9994
     430     4 O    8    6.728230    4.921470   38.499900      6.00      15.9994
     431     4 O    8    0.767984    5.161900   38.478900      6.00      15.9994
     432     4 O    8    3.749980    1.308210   23.992700      6.00      15.9994
     433     4 O    8    6.805450   10.979800   38.265700      6.00      15.9994
     434     4 O    8    6.896500    1.811680   38.136100      6.00      15.9994
     435     4 O    8    1.762170    6.992180   28.037900      6.00      15.9994
     436     4 O    8    0.538044    8.105160   38.114100      6.00      15.9994
     437     4 O    8    3.728300    5.148070    0.038840      6.00      15.9994
     438     4 O    8    4.636220    5.341400   26.273200      6.00      15.9994
     439     4 O    8    9.820160   11.027800    0.119473      6.00      15.9994
     440     4 O    8    3.727620    8.069990   38.508800      6.00      15.9994
     441     4 O    8    9.108890   10.987800   16.064700      6.00      15.9994
     442     4 O    8    9.884150    2.039520   38.376400      6.00      15.9994
     443     4 O    8    3.756520   11.133900   38.436500      6.00      15.9994
     444     4 O    8    6.366120    0.588492   28.991800      6.00      15.9994
     445     4 O    8    9.883300    4.959980   38.476600      6.00      15.9994
     446     4 O    8    3.959560    2.123170   38.026000      6.00      15.9994
     447     4 O    8   11.386700    2.250180   20.711200      6.00      15.9994
     448     4 O    8    9.759720    7.963240   38.202200      6.00      15.9994
     449     4 O    8    0.753926   11.035800   38.201500      6.00      15.9994
     450     4 O    8    3.464540    5.258410   29.051600      6.00      15.9994
     451     4 O    8    6.886260    8.045650   38.423400      6.00      15.9994
     452     4 O    8    0.734320    2.074010   38.429400      6.00      15.9994
     453     4 O    8    5.292440    5.319940   19.935400      6.00      15.9994
     454     4 O    8    0.219634    8.554630   17.576200      6.00      15.9994
     455     4 O    8    0.660855    4.990330    4.078330      6.00      15.9994
     456     4 O    8    5.351190    0.571048    1.941340      6.00      15.9994
     457     4 O    8    3.750130    4.511380   17.762300      6.00      15.9994
     458     4 O    8   10.016500    4.123830   32.731000      6.00      15.9994
     459     4 O    8    6.698580    2.035050    4.229500      6.00      15.9994
     460     4 O    8    9.652190    2.048410    4.230390      6.00      15.9994
     461     4 O    8    6.705730   11.082100   14.695100      6.00      15.9994
     462     4 O    8    9.823100    4.891600    8.773130      6.00      15.9994
     463     4 O    8    3.960110    8.068610    4.075050      6.00      15.9994
     464     4 O    8    4.906640    5.985590   13.118200      6.00      15.9994
     465     4 O    8    6.586130    5.007730    4.149040      6.00      15.9994
     466     4 O    8    0.630693   11.053300    4.302180      6.00      15.9994
     467     4 O    8   11.842200    7.008270   22.981100      6.00      15.9994
     468     4 O    8    2.261910    0.415079    1.979680      6.00      15.9994
     469     4 O    8    8.260610    6.472230    2.049130      6.00      15.9994
     470     4 O    8    0.094922    0.241056   18.835900      6.00      15.9994
     471     4 O    8    8.386300    9.456010    2.001740      6.00      15.9994
     472     4 O    8    2.240020    3.509350    1.930210      6.00      15.9994
     473     4 O    8    9.349130    3.298610   30.251500      6.00      15.9994
     474     4 O    8    5.338180    9.590520    1.872260      6.00      15.9994
     475     4 O    8    8.219020    3.575600    1.899320      6.00      15.9994
     476     4 O    8    2.812910    2.285060   13.268100      6.00      15.9994
     477     4 O    8    2.152370    9.380970    1.830440      6.00      15.9994
     478     4 O    8   11.403300    9.645730    2.049540      6.00      15.9994
     479     4 O    8    8.791570    9.234650   10.491000      6.00      15.9994
     480     4 O    8    5.211330    3.347010    1.921240      6.00      15.9994
     481     4 O    8    5.299190    6.586300    2.112930      6.00      15.9994
     482     4 O    8    0.751434    4.038570   29.430600      6.00      15.9994
     483     4 O    8   11.367200    0.533725    2.121150      6.00      15.9994
     484     4 O    8    2.242710    6.433270    2.010860      6.00      15.9994
     485     4 O    8    8.387780    0.582561    1.934600      6.00      15.9994
     486     4 O    8    2.589570   11.703900   27.427300      6.00      15.9994
     487     4 O    8    8.331540   11.640400   27.058000      6.00      15.9994
     488     4 O    8    9.692830    7.779800    8.553490      6.00      15.9994
     489     4 O    8    9.700440   11.247800   12.847400      6.00      15.9994
     490     4 O    8    2.087410    6.426170   36.199300      6.00      15.9994
     491     4 O    8    1.713960    5.393980   20.799300      6.00      15.9994
     492     4 O    8    5.729090   10.988300   19.669100      6.00      15.9994
     493     4 O    8    6.918410    3.176120   29.483500      6.00      15.9994
     494     4 O    8    5.326650    6.539740   36.177700      6.00      15.9994
     495     4 O    8    1.528950   10.292500   15.946100      6.00      15.9994
     496     4 O    8    4.952360    4.331020   15.426500      6.00      15.9994
     497     4 O    8   10.781800    6.131040   36.081100      6.00      15.9994
     498     4 O    8    8.922790    1.970840   18.992200      6.00      15.9994
     499     4 O    8    2.385620    1.107390   15.764800      6.00      15.9994
     500     4 O    8    8.931100    1.197660   22.147600      6.00      15.9994
     501     4 O    8    0.803096   12.050200   13.515200      6.00      15.9994
     502     4 O    8   11.143700    1.225870   29.908700      6.00      15.9994
     503     4 O    8    0.763703    1.163420   23.010800      6.00      15.9994
     504     4 O    8    5.591170    0.432649   35.934000      6.00      15.9994
     505     4 O    8    0.578223    1.545050   27.165300      6.00      15.9994
     506     4 O    8    9.986250    7.314420   33.361800      6.00      15.9994
     507     4 O    8    9.879180    3.010080   16.762700      6.00      15.9994
     508     4 O    8    0.086756   10.769800   22.508300      6.00      15.9994
     509     4 O    8    2.456210    9.325460   10.588500      6.00      15.9994
     510     4 O    8   10.490300    8.949990   31.055500      6.00      15.9994
     511     4 O    8    8.134190    3.285960   10.703500      6.00      15.9994
     512     4 O    8    0.220480   10.551500   28.926700      6.00      15.9994
     513     4 O    8   11.395700    0.068926   36.170900      6.00      15.9994
     514     4 O    8    8.800070    0.020136   36.208100      6.00      15.9994
     515     4 O    8    2.859010    5.688960   24.118900      6.00      15.9994
     516     4 O    8    0.448771    4.098530   23.360700      6.00      15.9994
     517     4 O    8    8.818720    1.998730   33.501300      6.00      15.9994
     518     4 O    8    2.410570   10.061400   36.213900      6.00      15.9994
     519     4 O    8    3.664870    3.329560   21.389600      6.00      15.9994
     520     4 O    8    5.467880    8.226790   19.064300      6.00      15.9994
     521     4 O    8    4.900020    9.547750   10.845900      6.00      15.9994
     522     4 O    8   11.858000    3.625970   35.863400      6.00      15.9994
     523     4 O    8    8.055060    9.467140   36.304400      6.00      15.9994
     524     4 O    8    9.819520    5.069590   26.093500      6.00      15.9994
     525     4 O    8    5.039430    9.211370   36.242900      6.00      15.9994
     526     4 O    8    8.775400   11.382000   18.696000      6.00      15.9994
     527     4 O    8    2.544460    6.554280   14.651800      6.00      15.9994
     528     4 O    8    3.560480    8.615810   17.584700      6.00      15.9994
     529     4 O    8    5.768850    3.963940   35.794200      6.00      15.9994
     530     4 O    8    2.394560    3.896060   36.168900      6.00      15.9994
     531     4 O    8    5.742290    1.623340   13.253000      6.00      15.9994
     532     4 O    8   10.261800    7.151850   14.766900      6.00      15.9994
     533     4 O    8   11.027300    9.334080   36.085300      6.00      15.9994
     534     4 O    8    4.191660    8.815880   31.354500      6.00      15.9994
     535     4 O    8    0.825612    6.748600   31.192200      6.00      15.9994
     536     4 O    8    8.039000    6.059810   36.077700      6.00      15.9994
     537     4 O    8    7.384040    5.381480   16.875100      6.00      15.9994
     538     4 O    8    0.518135    2.953880   16.719200      6.00      15.9994
     539     4 O    8    4.681570    6.328930   32.954100      6.00      15.9994
     540     4 O    8    2.456500    0.387494   36.368600      6.00      15.9994
     541     4 O    8    4.696730    6.742560   22.201600      6.00      15.9994
     542     4 O    8    4.833850   11.358900   22.422100      6.00      15.9994
     543     4 O    8    5.032850    8.733730   24.409900      6.00      15.9994
     544     4 O    8    2.747760   11.037000   33.522700      6.00      15.9994
     545     4 O    8    2.066430    3.841730   11.048100      6.00      15.9994
     546     4 O    8    2.365100   11.474000   19.630900      6.00      15.9994
     547     4 O    8    7.047230    9.048280   12.593400      6.00      15.9994
     548     4 O    8    2.229910    6.512010   10.782900      6.00      15.9994
     549     4 O    8    7.011160    2.611540   20.765100      6.00      15.9994
     550     4 O    8    6.221650    1.496150   25.393400      6.00      15.9994
     551     4 O    8    9.339040   10.229300   23.094200      6.00      15.9994
     552     4 O    8    4.873910    6.706840   10.668700      6.00      15.9994
     553     4 O    8    2.220230    3.228180   26.010200      6.00      15.9994
     554     4 O    8   11.146400    4.821490   19.533200      6.00      15.9994
     555     4 O    8   11.398500    6.272300   10.731300      6.00      15.9994
     556     4 O    8    7.975200    6.667380   27.255800      6.00      15.9994
     557     4 O    8   10.217900    3.061030   23.789700      6.00      15.9994
     558     4 O    8    1.577510    9.080460   24.159500      6.00      15.9994
     559     4 O    8    4.994500    0.427399   11.031000      6.00      15.9994
     560     4 O    8    8.369960    2.968920   36.206300      6.00      15.9994
     561     4 O    8   11.155400   11.510500   25.269800      6.00      15.9994
     562     4 O    8    3.735540    2.440160   28.571800      6.00      15.9994
     563     4 O    8   11.617800    0.479466   10.631800      6.00      15.9994
     564     4 O    8    7.128080    7.272990   15.163800      6.00      15.9994
     565     4 O    8    9.832270   11.187300    8.701180      6.00      15.9994
     566     4 O    8    0.838735    5.122230    8.334050      6.00      15.9994
     567     4 O    8   10.389200    9.311260   27.294700      6.00      15.9994
     568     4 O    8    0.822506    2.053110    8.525930      6.00      15.9994
     569     4 O    8    6.602520    7.910240    8.511780      6.00      15.9994
     570     4 O    8   10.175700    2.207640   27.216400      6.00      15.9994
     571     4 O    8    3.527950    9.107970   21.055900      6.00      15.9994
     572     4 O    8    3.811040    1.836820    8.741060      6.00      15.9994
     573     4 O    8    2.035660    0.101994   10.533900      6.00      15.9994
     574     4 O    8    7.705570    8.257010   25.118000      6.00      15.9994
     575     4 O    8    0.942762    5.563950   17.615700      6.00      15.9994
     576     4 O    8    7.893910    9.039690   28.596700      6.00      15.9994
     577     4 O    8    7.662580    6.432720   10.646400      6.00      15.9994
     578     4 O    8    6.180420    2.356910   18.043900      6.00      15.9994
     579     4 O    8    0.963472    8.197570   20.375100      6.00      15.9994
     580     4 O    8    0.051062    0.256344   33.587000      6.00      15.9994
     581     4 O    8   11.193400    9.150080   10.425400      6.00      15.9994
     582     4 O    8   11.212700    9.553460   14.738200      6.00      15.9994
     583     4 O    8    7.828460    5.387450   23.439200      6.00      15.9994
     584     4 O    8    5.083060    3.485900   10.753600      6.00      15.9994
     585     4 O    8    2.567350    9.326120   13.467900      6.00      15.9994
     586     4 O    8    5.401390   10.672400   33.100600      6.00      15.9994
     587     4 O    8    9.406420    8.070200   18.019700      6.00      15.9994
     588     4 O    8   11.362100    2.919220   10.656500      6.00      15.9994
     589     4 O    8    7.206980    0.438084   31.744400      6.00      15.9994
     590     4 O    8    2.243430    7.233080   33.468300      6.00      15.9994
     591     4 O    8    4.756560    9.501380   15.445300      6.00      15.9994
     592     4 O    8    0.304939    5.130970   14.560800      6.00      15.9994
     593     4 O    8    1.314590    1.815390   31.196300      6.00      15.9994
     594     4 O    8   10.020700    6.664400   30.039500      6.00      15.9994
     595     4 O    8    3.465030   10.734500   24.950500      6.00      15.9994
     596     4 O    8    8.315600    2.770260   14.092500      6.00      15.9994
     597     4 O    8    6.802450   11.194200   24.541500      6.00      15.9994
     598     4 O    8    4.721290    0.194872   17.032600      6.00      15.9994
     599     4 O    8    8.778080    0.855536   10.915800      6.00      15.9994
     600     4 O    8   11.887800    7.866930   25.694500      6.00      15.9994
     601     4 O    8    8.381930    7.747180   22.028200      6.00      15.9994




 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                              50
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        3.00E-07
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Outer loop SCF in use 
                        No variables optimised in outer loop
                        eps_scf                                         3.00E-07
                        max_scf                                               15
                        No outer loop optimization
                        step_size                                       5.00E-01

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    72 processors
 PW_GRID| Real space group dimensions                                    72    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    600.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -128     127                Points:         256
 PW_GRID|   Bounds   2           -128     127                Points:         256
 PW_GRID|   Bounds   3           -405     404                Points:         810
 PW_GRID| Volume element (a.u.^3)  0.7134E-03     Volume (a.u.^3)     37870.4121
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           737280.0      737280      737280
 PW_GRID|   G-Rays                                2880.0        2880        2880
 PW_GRID|   Real Space Points                   737280.0      829440      622080

 PW_GRID| Information for grid number                                          2
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    72 processors
 PW_GRID| Real space group dimensions                                    72    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    200.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -75      74                Points:         150
 PW_GRID|   Bounds   2            -75      74                Points:         150
 PW_GRID|   Bounds   3           -240     239                Points:         480
 PW_GRID| Volume element (a.u.^3)  0.3507E-02     Volume (a.u.^3)     37870.4121
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           150000.0      155100      146550
 PW_GRID|   G-Rays                                1000.0        1034         977
 PW_GRID|   Real Space Points                   150000.0      216000      144000

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    72 processors
 PW_GRID| Real space group dimensions                                    72    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     66.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -45      44                Points:          90
 PW_GRID|   Bounds   2            -45      44                Points:          90
 PW_GRID|   Bounds   3           -135     134                Points:         270
 PW_GRID| Volume element (a.u.^3)  0.1732E-01     Volume (a.u.^3)     37870.4121
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            30375.0       30780       29970
 PW_GRID|   G-Rays                                 337.5         342         333
 PW_GRID|   Real Space Points                    30375.0       48600       24300

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    72 processors
 PW_GRID| Real space group dimensions                                     6   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     22.2
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -27      26                Points:          54
 PW_GRID|   Bounds   2            -27      26                Points:          54
 PW_GRID|   Bounds   3            -80      79                Points:         160
 PW_GRID| Volume element (a.u.^3)  0.8117E-01     Volume (a.u.^3)     37870.4121
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             6480.0        7074        5778
 PW_GRID|   G-Rays                                 120.0         131         107
 PW_GRID|   Real Space Points                     6480.0        7200        5760

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1           -128     127                Points:         256
 RS_GRID|   Bounds   2           -128     127                Points:         256
 RS_GRID|   Bounds   3           -405     404                Points:         810
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         35
 RS_GRID| Real space distribution over                                 18 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         35
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 134.0         134         134
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 115.0         115         115

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -75      74                Points:         150
 RS_GRID|   Bounds   2            -75      74                Points:         150
 RS_GRID|   Bounds   3           -240     239                Points:         480
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         30
 RS_GRID| Real space distribution over                                 18 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         30
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  97.5          98          97
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  86.7          87          86

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -45      44                Points:          90
 RS_GRID|   Bounds   2            -45      44                Points:          90
 RS_GRID|   Bounds   3           -135     134                Points:         270
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1            -27      26                Points:          54
 RS_GRID|   Bounds   2            -27      26                Points:          54
 RS_GRID|   Bounds   3            -80      79                Points:         160
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1508
 Number of occupied orbitals:                                               1508
 Number of molecular orbitals:                                              1508

 Spin 2

 Number of electrons:                                                       1508
 Number of occupied orbitals:                                               1508
 Number of molecular orbitals:                                              1508

 Number of orbital functions:                                               6501
 Number of independent orbital functions:                                   6501

 Extrapolation method: initial_guess

 *** WARNING in qs_initial_guess.F:280 :: User requested to restart the    ***
 *** wavefunction from the file named: DPGEN-RESTART.wfn. This file does   ***
 *** not exist. Please check the existence of the file or change properly  ***
 *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
 *** using ATOMIC GUESS.                                                   ***


 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Al

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                      15.00
    Total number of electrons                                              25.00
    Multiplicity                                                         quartet
    Alpha Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      5.00
    Beta Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      2.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         3.04992                    -142.792613309736
                          2         9.38670                    -141.393967195469
                          3        0.493816                    -143.914365551236
                          4        0.902072E-01                -143.922741133468
                          5        0.330034E-01                -143.923385186826
                          6        0.879178E-01                -143.922868243184
                          7        0.635733E-01                -143.923519213986
                          8        0.696867E-01                -143.923481182864
                          9        0.161759                    -143.922720130519
                         10        0.686786E-02                -143.923663275205
                         11        0.106180E-01                -143.923658166178
                         12        0.846532E-02                -143.923661997206
                         13        0.903049E-02                -143.923660604258
                         14        0.886428E-02                -143.923660808486
                         15        0.582658E-02                -143.923666909340
                         16        0.380706E-02                -143.923670276375
                         17        0.622896E-02                -143.923671738055
                         18        0.636438E-02                -143.923671691135
                         19        0.656526E-02                -143.923671598138
                         20        0.655799E-02                -143.923671596368
                         21        0.601183E-02                -143.923671841808
                         22        0.125136E-02                -143.923673161270
                         23        0.129934E-02                -143.923673165713
                         24        0.130220E-02                -143.923673164896
                         25        0.130974E-02                -143.923673162226
                         26        0.131719E-02                -143.923673159449
                         27        0.117247E-02                -143.923673208735
                         28        0.100055E-02                -143.923673397633
                         29        0.100449E-02                -143.923673397635
                         30        0.100480E-02                -143.923673397614
                         31        0.100566E-02                -143.923673397550
                         32        0.100716E-02                -143.923673397438
                         33        0.673413E-03                -143.923673417920
                         34        0.205773E-03                -143.923673434453
                         35        0.205780E-03                -143.923673434452
                         36        0.205802E-03                -143.923673434451
                         37        0.205852E-03                -143.923673434448
                         38        0.206136E-03                -143.923673434431
                         39        0.216122E-03                -143.923673439497
                         40        0.158451E-03                -143.923673440264
                         41        0.158465E-03                -143.923673440264
                         42        0.158473E-03                -143.923673440264
                         43        0.158473E-03                -143.923673440264
                         44        0.158081E-03                -143.923673440268
                         45        0.106295E-03                -143.923673440768
                         46        0.324777E-04                -143.923673441180
                         47        0.324758E-04                -143.923673441180
                         48        0.324750E-04                -143.923673441180
                         49        0.324759E-04                -143.923673441180
                         50        0.325435E-04                -143.923673441180
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::         -143.923673441180
                                        Band Energy ::          -34.750628451151
                                     Kinetic Energy ::           82.204907789871
                                   Potential Energy ::         -226.128581231050
                                      Virial (-V/T) ::            2.750791738725
                                        Core Energy ::         -243.507792497965
                                          XC Energy ::          -14.037196260316
                                     Coulomb Energy ::          113.621315317102
                       Total Pseudopotential Energy ::         -325.740769048200
                       Local Pseudopotential Energy ::         -294.653926123510
                    Nonlocal Pseudopotential Energy ::          -31.086842924690
                                        Confinement ::            0.280687603640

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -4.644931   -126.394991
                       1     beta  0          1.000      -4.506275   -122.621982

                       1    alpha  1          3.000      -3.155520    -85.866070
                       1     beta  1          3.000      -3.021384    -82.216045

                       1    alpha  2          5.000      -1.043107    -28.384388
                       1     beta  2          2.000      -0.926587    -25.213717


 Total Electron Density at R=0:                                         0.000416

 Guess for atomic kind: Co

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                      15.00
    Total number of electrons                                              25.00
    Multiplicity                                                         quartet
    Alpha Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      2.00
    Beta Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      5.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         3.04992                    -142.792613309736
                          2         9.38670                    -141.393967195469
                          3        0.493816                    -143.914365551236
                          4        0.902072E-01                -143.922741133468
                          5        0.330034E-01                -143.923385186826
                          6        0.879178E-01                -143.922868243184
                          7        0.635733E-01                -143.923519213986
                          8        0.696867E-01                -143.923481182864
                          9        0.161759                    -143.922720130519
                         10        0.686786E-02                -143.923663275205
                         11        0.106180E-01                -143.923658166178
                         12        0.846532E-02                -143.923661997206
                         13        0.903049E-02                -143.923660604258
                         14        0.886428E-02                -143.923660808486
                         15        0.582658E-02                -143.923666909340
                         16        0.380706E-02                -143.923670276375
                         17        0.622896E-02                -143.923671738055
                         18        0.636438E-02                -143.923671691135
                         19        0.656526E-02                -143.923671598138
                         20        0.655799E-02                -143.923671596368
                         21        0.601183E-02                -143.923671841808
                         22        0.125136E-02                -143.923673161270
                         23        0.129934E-02                -143.923673165713
                         24        0.130220E-02                -143.923673164896
                         25        0.130974E-02                -143.923673162226
                         26        0.131719E-02                -143.923673159449
                         27        0.117247E-02                -143.923673208735
                         28        0.100055E-02                -143.923673397633
                         29        0.100449E-02                -143.923673397635
                         30        0.100480E-02                -143.923673397614
                         31        0.100566E-02                -143.923673397550
                         32        0.100716E-02                -143.923673397438
                         33        0.673413E-03                -143.923673417920
                         34        0.205773E-03                -143.923673434453
                         35        0.205780E-03                -143.923673434452
                         36        0.205802E-03                -143.923673434451
                         37        0.205852E-03                -143.923673434448
                         38        0.206136E-03                -143.923673434431
                         39        0.216122E-03                -143.923673439497
                         40        0.158451E-03                -143.923673440264
                         41        0.158465E-03                -143.923673440264
                         42        0.158473E-03                -143.923673440264
                         43        0.158473E-03                -143.923673440264
                         44        0.158081E-03                -143.923673440268
                         45        0.106295E-03                -143.923673440768
                         46        0.324777E-04                -143.923673441180
                         47        0.324758E-04                -143.923673441180
                         48        0.324750E-04                -143.923673441180
                         49        0.324759E-04                -143.923673441180
                         50        0.325435E-04                -143.923673441180
 No convergence within maximum number of iterations 

 Energy components [Hartree]           Total Energy ::         -143.923673441180
                                        Band Energy ::          -34.750628451151
                                     Kinetic Energy ::           82.204907789871
                                   Potential Energy ::         -226.128581231050
                                      Virial (-V/T) ::            2.750791738725
                                        Core Energy ::         -243.507792497965
                                          XC Energy ::          -14.037196260316
                                     Coulomb Energy ::          113.621315317102
                       Total Pseudopotential Energy ::         -325.740769048200
                       Local Pseudopotential Energy ::         -294.653926123510
                    Nonlocal Pseudopotential Energy ::          -31.086842924690
                                        Confinement ::            0.280687603640

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -4.506275   -122.621982
                       1     beta  0          1.000      -4.644931   -126.394991

                       1    alpha  1          3.000      -3.021384    -82.216045
                       1     beta  1          3.000      -3.155520    -85.866070

                       1    alpha  2          2.000      -0.926587    -25.213717
                       1     beta  2          5.000      -1.043107    -28.384388


 Total Electron Density at R=0:                                         0.000416

 Guess for atomic kind: H

 Electronic structure
    Total number of core electrons                                          0.00
    Total number of valence electrons                                       1.00
    Total number of electrons                                               1.00
    Multiplicity                                                   not specified
    S      1.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.250972E-02                  -0.375256815885
                          2        0.570752E-04                  -0.375258666164
                          3        0.832405E-09                  -0.375258667122

 Energy components [Hartree]           Total Energy ::           -0.375258667122
                                        Band Energy ::           -0.076317618391
                                     Kinetic Energy ::            0.771356566341
                                   Potential Energy ::           -1.146615233463
                                      Virial (-V/T) ::            1.486491829455
                                        Core Energy ::           -0.456090715790
                                          XC Energy ::           -0.314218627334
                                     Coulomb Energy ::            0.395050676003
                       Total Pseudopotential Energy ::           -1.238482237174
                       Local Pseudopotential Energy ::           -1.238482237174
                    Nonlocal Pseudopotential Energy ::            0.000000000000
                                        Confinement ::            0.110349550431

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          1.000      -0.076318           -2.076708


 Total Electron Density at R=0:                                         0.425022

 Guess for atomic kind: O

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00
    P      4.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.702811                     -15.577904332270
                          2        0.612408                     -15.588447180504
                          3        0.955344E-02                 -15.655871208406
                          4        0.223754E-02                 -15.655885053552
                          5        0.157183E-02                 -15.655885461027
                          6        0.124953E-02                 -15.655885607150
                          7        0.312011E-06                 -15.655885858066

 Energy components [Hartree]           Total Energy ::          -15.655885858066
                                        Band Energy ::           -2.983128125584
                                     Kinetic Energy ::           11.754765134683
                                   Potential Energy ::          -27.410650992749
                                      Virial (-V/T) ::            2.331875684345
                                        Core Energy ::          -26.153522949072
                                          XC Energy ::           -3.157392363346
                                     Coulomb Energy ::           13.655029454351
                       Total Pseudopotential Energy ::          -37.943026860963
                       Local Pseudopotential Energy ::          -39.220419683052
                    Nonlocal Pseudopotential Energy ::            1.277392822089
                                        Confinement ::            0.347387772086

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.861522          -23.443215

                       1     1          4.000      -0.315021           -8.572154


 Total Electron Density at R=0:                                         0.000093

 Spin 1
 Re-scaling the density matrix to get the right number of electrons for spin 1
                  # Electrons              Trace(P)               Scaling factor
                         1508              1428.000                        1.056

 Spin 2
 Re-scaling the density matrix to get the right number of electrons for spin 2
                  # Electrons              Trace(P)               Scaling factor
                         1508              1428.000                        1.056


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01   13.8     0.02044595    -14866.5490615303 -1.49E+04
     2 OT LS       0.86E-01    6.6                   -15218.9055278766
     3 OT CG       0.86E-01   12.6     0.00441606    -15217.3352169234 -3.51E+02
     4 OT LS       0.35E+00    6.6                   -15242.1744443398
     5 OT CG       0.35E+00   12.6     0.00260170    -15295.0837129845 -7.77E+01
     6 OT LS       0.23E+00    6.7                   -15305.8775485453
     7 OT CG       0.23E+00   12.6     0.00321556    -15309.6843607699 -1.46E+01
     8 OT LS       0.41E+00    6.6                   -15342.8022545680
     9 OT CG       0.41E+00   12.6     0.00225971    -15351.8384876083 -4.22E+01
    10 OT LS       0.30E+00    6.6                   -15364.6665573317
    11 OT CG       0.30E+00   12.6     0.00175763    -15367.0805284652 -1.52E+01
    12 OT LS       0.28E+00    6.6                   -15375.6241770779
    13 OT CG       0.28E+00   12.7     0.00190524    -15375.6236220074 -8.54E+00
    14 OT LS       0.42E+00    6.6                   -15389.2203474043
    15 OT CG       0.42E+00   12.5     0.00142332    -15390.9575931149 -1.53E+01
    16 OT LS       0.46E+00    6.6                   -15400.2577261562
    17 OT CG       0.46E+00   12.5     0.00138891    -15400.3289757855 -9.37E+00
    18 OT LS       0.42E+00    6.6                   -15408.2959379604
    19 OT CG       0.42E+00   12.6     0.00132542    -15408.2893409097 -7.96E+00
    20 OT LS       0.36E+00    6.6                   -15414.3834841306
    21 OT CG       0.36E+00   12.5     0.00096184    -15414.5996372076 -6.31E+00
    22 OT LS       0.52E+00    6.6                   -15418.8604693968
    23 OT CG       0.52E+00   12.5     0.00092626    -15419.3584385336 -4.76E+00
    24 OT LS       0.53E+00    6.6                   -15423.8899423433
    25 OT CG       0.53E+00   12.6     0.00083872    -15423.8958040763 -4.54E+00
    26 OT LS       0.44E+00    6.6                   -15426.7874712039
    27 OT CG       0.44E+00   12.6     0.00067533    -15426.9307808304 -3.03E+00
    28 OT LS       0.61E+00    6.6                   -15429.4499244916
    29 OT CG       0.61E+00   12.6     0.00064677    -15429.6713675688 -2.74E+00
    30 OT LS       0.44E+00    6.6                   -15431.1711801646
    31 OT CG       0.44E+00   12.6     0.00055939    -15431.4490479337 -1.78E+00
    32 OT LS       0.53E+00    6.6                   -15433.0221770033
    33 OT CG       0.53E+00   12.6     0.00051029    -15433.0715932736 -1.62E+00
    34 OT LS       0.55E+00    6.6                   -15434.4653000886
    35 OT CG       0.55E+00   12.6     0.00049925    -15434.4664883112 -1.39E+00
    36 OT LS       0.50E+00    6.6                   -15435.6885316047
    37 OT CG       0.50E+00   12.6     0.00042951    -15435.6968287414 -1.23E+00
    38 OT LS       0.52E+00    6.6                   -15436.6420301142
    39 OT CG       0.52E+00   12.5     0.00041298    -15436.6430988029 -9.46E-01
    40 OT LS       0.53E+00    6.6                   -15437.5252997261
    41 OT CG       0.53E+00   12.6     0.00038230    -15437.5253970807 -8.82E-01
    42 OT LS       0.50E+00    6.6                   -15438.2345713752
    43 OT CG       0.50E+00   12.5     0.00034667    -15438.2374638783 -7.12E-01
    44 OT LS       0.56E+00    6.6                   -15438.8935036039
    45 OT CG       0.56E+00   12.6     0.00033414    -15438.9031491388 -6.66E-01
    46 OT LS       0.52E+00    6.6                   -15439.4724203532
    47 OT CG       0.52E+00   12.5     0.00030609    -15439.4760499301 -5.73E-01
    48 OT LS       0.55E+00    6.6                   -15439.9809071905
    49 OT CG       0.55E+00   12.5     0.00030035    -15439.9820721384 -5.06E-01
    50 OT LS       0.54E+00    6.6                   -15440.4597565146

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -3016.0000000000        0.0000000000
  Core density on regular grids:             3015.9999999999       -0.0000000001
  Total charge density on r-space grids:       -0.0000000001
  Total charge density g-space grids:          -0.0000000001

  Overlap energy of the core charge distribution:               0.00000555310124
  Self energy of the core charge distribution:             -28213.04831087432467
  Core Hamiltonian energy:                                   8016.23794044277838
  Hartree energy:                                            6857.89806832157774
  Exchange-correlation energy:                              -2105.41254754502006
  Dispersion energy:                                           -1.66287915795580

  DFT+U energy:                                                 5.52796674523244

  Total energy:                                            -15440.45975651461049

  outer SCF iter =    1 RMS gradient =   0.30E-03 energy =     -15440.4597565146

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01   22.5     0.00098328    -15440.4599264440 -4.78E-01
     2 OT LS       0.83E-01    6.4                   -15441.2431467011
     3 OT CG       0.83E-01   12.6     0.00125409    -15441.2439701426 -7.84E-01
     4 OT LS       0.48E-01    6.6                   -15441.5973773472
     5 OT CG       0.48E-01   12.6     0.00153388    -15441.9744672260 -7.30E-01
     6 OT LS       0.34E-01    6.6                   -15442.6374267436
     7 OT CG       0.34E-01   12.6     0.00147620    -15442.7554194308 -7.81E-01
     8 OT LS       0.34E-01    6.6                   -15443.4910678107
     9 OT CG       0.34E-01   12.5     0.00110438    -15443.4910827996 -7.36E-01
    10 OT LS       0.46E-01    6.6                   -15444.0072361570
    11 OT CG       0.46E-01   12.5     0.00091652    -15444.0414309838 -5.50E-01
    12 OT LS       0.45E-01    6.6                   -15444.4157768213
    13 OT CG       0.45E-01   12.6     0.00084802    -15444.4157920497 -3.74E-01
    14 OT LS       0.48E-01    6.6                   -15444.7530022145
    15 OT CG       0.48E-01   12.5     0.00074144    -15444.7540747279 -3.38E-01
    16 OT LS       0.46E-01    6.6                   -15445.0053705850
    17 OT CG       0.46E-01   12.5     0.00068894    -15445.0055069040 -2.51E-01
    18 OT LS       0.54E-01    6.6                   -15445.2528754160
    19 OT CG       0.54E-01   12.6     0.00061869    -15445.2577997013 -2.52E-01
    20 OT LS       0.51E-01    6.6                   -15445.4501977018
    21 OT CG       0.51E-01   12.5     0.00054143    -15445.4506528035 -1.93E-01
    22 OT LS       0.49E-01    6.6                   -15445.5905990106
    23 OT CG       0.49E-01   12.6     0.00048273    -15445.5909307732 -1.40E-01
    24 OT LS       0.62E-01    6.6                   -15445.7264193682
    25 OT CG       0.62E-01   12.5     0.00046883    -15445.7329055220 -1.42E-01
    26 OT LS       0.61E-01    6.6                   -15445.8641444814
    27 OT CG       0.61E-01   12.6     0.00046786    -15445.8641882602 -1.31E-01
    28 OT LS       0.61E-01    6.6                   -15445.9947748882
    29 OT CG       0.61E-01   12.6     0.00045625    -15445.9947755001 -1.31E-01
    30 OT LS       0.65E-01    6.6                   -15446.1263488867
    31 OT CG       0.65E-01   12.6     0.00045984    -15446.1267821096 -1.32E-01
    32 OT LS       0.63E-01    6.6                   -15446.2563949755
    33 OT CG       0.63E-01   12.6     0.00045214    -15446.2565855377 -1.30E-01
    34 OT LS       0.65E-01    6.6                   -15446.3861069272
    35 OT CG       0.65E-01   12.6     0.00044968    -15446.3861793669 -1.30E-01
    36 OT LS       0.64E-01    6.6                   -15446.5113343995
    37 OT CG       0.64E-01   12.6     0.00043614    -15446.5114338848 -1.25E-01
    38 OT LS       0.64E-01    6.6                   -15446.6304563858
    39 OT CG       0.64E-01   12.6     0.00042794    -15446.6304537383 -1.19E-01
    40 OT LS       0.63E-01    6.5                   -15446.7430571722
    41 OT CG       0.63E-01   12.6     0.00041000    -15446.7431128683 -1.13E-01
    42 OT LS       0.67E-01    6.6                   -15446.8524779918
    43 OT CG       0.67E-01   12.6     0.00040576    -15446.8527754276 -1.10E-01
    44 OT LS       0.62E-01    6.6                   -15446.9524738256
    45 OT CG       0.62E-01   12.6     0.00038443    -15446.9530491715 -1.00E-01
    46 OT LS       0.68E-01    6.6                   -15447.0502363663
    47 OT CG       0.68E-01   12.6     0.00038327    -15447.0507391325 -9.77E-02
    48 OT LS       0.62E-01    6.6                   -15447.1389882331
    49 OT CG       0.62E-01   12.5     0.00035598    -15447.1398006147 -8.91E-02
    50 OT LS       0.67E-01    6.6                   -15447.2220138667

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -3016.0000000000        0.0000000000
  Core density on regular grids:             3015.9999999999       -0.0000000001
  Total charge density on r-space grids:       -0.0000000001
  Total charge density g-space grids:          -0.0000000001

  Overlap energy of the core charge distribution:               0.00000555310124
  Self energy of the core charge distribution:             -28213.04831087432467
  Core Hamiltonian energy:                                   8014.22281243557791
  Hartree energy:                                            6860.19471898963639
  Exchange-correlation energy:                              -2108.84296902619462
  Dispersion energy:                                           -1.66287915795580

  DFT+U energy:                                                 1.91460821350667

  Total energy:                                            -15447.22201386665074

  outer SCF iter =    2 RMS gradient =   0.36E-03 energy =     -15447.2220138667

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01   22.4     0.00035481    -15447.2223334411 -8.25E-02
     2 OT LS       0.48E-01    6.3                   -15447.2549196792
     3 OT CG       0.48E-01   12.3     0.00036147    -15447.2813998287 -5.91E-02
     4 OT LS       0.11E+00    6.5                   -15447.3780618255
     5 OT CG       0.11E+00   12.5     0.00062860    -15447.4256894614 -1.44E-01
     6 OT LS       0.43E-01    6.6                   -15447.1623422346
     7 OT CG       0.43E-01   12.6     0.00049769    -15447.5947810162 -1.69E-01
     8 OT LS       0.49E-01    6.6                   -15447.7132255480
     9 OT CG       0.49E-01   12.6     0.00041001    -15447.7148588056 -1.20E-01
    10 OT LS       0.43E-01    6.6                   -15447.7847207505
    11 OT CG       0.43E-01   12.6     0.00031278    -15447.7860655926 -7.12E-02
    12 OT LS       0.52E-01    6.6                   -15447.8342908913
    13 OT CG       0.52E-01   12.6     0.00028695    -15447.8355615246 -4.95E-02
    14 OT LS       0.55E-01    6.6                   -15447.8797528650
    15 OT CG       0.55E-01   12.6     0.00029107    -15447.8799149499 -4.44E-02
    16 OT LS       0.60E-01    6.6                   -15447.9293055922
    17 OT CG       0.60E-01   12.5     0.00028340    -15447.9295983482 -4.97E-02
    18 OT LS       0.60E-01    6.6                   -15447.9761831748
    19 OT CG       0.60E-01   12.6     0.00027109    -15447.9761884072 -4.66E-02
    20 OT LS       0.56E-01    6.6                   -15448.0158659303
    21 OT CG       0.56E-01   12.5     0.00023334    -15448.0160703117 -3.99E-02
    22 OT LS       0.53E-01    6.6                   -15448.0443213164
    23 OT CG       0.53E-01   12.6     0.00021718    -15448.0443809279 -2.83E-02
    24 OT LS       0.56E-01    6.6                   -15448.0702133137
    25 OT CG       0.56E-01   12.5     0.00020603    -15448.0702827917 -2.59E-02
    26 OT LS       0.61E-01    6.6                   -15448.0955226735
    27 OT CG       0.61E-01   12.6     0.00019719    -15448.0956945323 -2.54E-02
    28 OT LS       0.71E-01    6.6                   -15448.1220994147
    29 OT CG       0.71E-01   12.5     0.00019385    -15448.1225659762 -2.69E-02
    30 OT LS       0.68E-01    6.6                   -15448.1474557548
    31 OT CG       0.68E-01   12.6     0.00018240    -15448.1475046765 -2.49E-02
    32 OT LS       0.71E-01    6.6                   -15448.1704690338
    33 OT CG       0.71E-01   12.6     0.00017279    -15448.1704904245 -2.30E-02
    34 OT LS       0.68E-01    6.6                   -15448.1901813169
    35 OT CG       0.68E-01   12.6     0.00015816    -15448.1902335620 -1.97E-02
    36 OT LS       0.69E-01    6.7                   -15448.2070109146
    37 OT CG       0.69E-01   12.5     0.00015279    -15448.2070104596 -1.68E-02
    38 OT LS       0.67E-01    6.6                   -15448.2222010953
    39 OT CG       0.67E-01   12.5     0.00013932    -15448.2222218544 -1.52E-02
    40 OT LS       0.67E-01    6.6                   -15448.2349354282
    41 OT CG       0.67E-01   12.5     0.00012985    -15448.2349350274 -1.27E-02
    42 OT LS       0.67E-01    6.6                   -15448.2459175100
    43 OT CG       0.67E-01   12.6     0.00011856    -15448.2459186048 -1.10E-02
    44 OT LS       0.66E-01    6.6                   -15448.2549623163
    45 OT CG       0.66E-01   12.6     0.00010430    -15448.2549648064 -9.05E-03
    46 OT LS       0.64E-01    6.6                   -15448.2617876307
    47 OT CG       0.64E-01   12.5     0.00009345    -15448.2617930212 -6.83E-03
    48 OT LS       0.71E-01    6.6                   -15448.2678220808
    49 OT CG       0.71E-01   12.5     0.00008968    -15448.2678795327 -6.09E-03
    50 OT LS       0.64E-01    6.6                   -15448.2728170485

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -3016.0000000000        0.0000000000
  Core density on regular grids:             3015.9999999999       -0.0000000001
  Total charge density on r-space grids:       -0.0000000001
  Total charge density g-space grids:          -0.0000000001

  Overlap energy of the core charge distribution:               0.00000555310124
  Self energy of the core charge distribution:             -28213.04831087432467
  Core Hamiltonian energy:                                   8013.52095074936369
  Hartree energy:                                            6861.35581103652839
  Exchange-correlation energy:                              -2109.47398849654201
  Dispersion energy:                                           -1.66287915795580

  DFT+U energy:                                                 1.03559414130082

  Total energy:                                            -15448.27281704852794

  outer SCF iter =    3 RMS gradient =   0.90E-04 energy =     -15448.2728170485

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01   22.3     0.00007074    -15448.2728894399 -5.01E-03
     2 OT LS       0.53E-01    6.3                   -15448.2748673278
     3 OT CG       0.53E-01   12.3     0.00006404    -15448.2755130856 -2.62E-03
     4 OT LS       0.16E+00    6.3                   -15448.2791012147
     5 OT CG       0.16E+00   12.3     0.00007448    -15448.2820049648 -6.49E-03
     6 OT LS       0.63E-01    6.4                   -15448.2769625351
     7 OT CG       0.63E-01   12.4     0.00006091    -15448.2854165124 -3.41E-03
     8 OT LS       0.63E-01    6.3                   -15448.2877122948
     9 OT CG       0.63E-01   12.3     0.00004363    -15448.2877123478 -2.30E-03
    10 OT LS       0.61E-01    6.4                   -15448.2888545452
    11 OT CG       0.61E-01   12.3     0.00003110    -15448.2888555506 -1.14E-03
    12 OT LS       0.52E-01    6.3                   -15448.2893348059
    13 OT CG       0.52E-01   12.4     0.00002072    -15448.2893499553 -4.94E-04
    14 OT LS       0.63E-01    6.4                   -15448.2896061163
    15 OT CG       0.63E-01   12.3     0.00001577    -15448.2896134544 -2.63E-04
    16 OT LS       0.67E-01    6.3                   -15448.2897758713
    17 OT CG       0.67E-01   12.3     0.00001347    -15448.2897765557 -1.63E-04
    18 OT LS       0.71E-01    6.3                   -15448.2899019786
    19 OT CG       0.71E-01   12.4     0.00001134    -15448.2899023337 -1.26E-04
    20 OT LS       0.72E-01    6.4                   -15448.2899925233
    21 OT CG       0.72E-01   12.3     0.00000979    -15448.2899925382 -9.02E-05
    22 OT LS       0.65E-01    6.4                   -15448.2900528224
    23 OT CG       0.65E-01   12.4     0.00000812    -15448.2900534762 -6.09E-05
    24 OT LS       0.61E-01    6.4                   -15448.2900925191
    25 OT CG       0.61E-01   12.4     0.00000601    -15448.2900927019 -3.92E-05
    26 OT LS       0.64E-01    6.4                   -15448.2901154023
    27 OT CG       0.64E-01   12.4     0.00000468    -15448.2901154682 -2.28E-05
    28 OT LS       0.72E-01    6.4                   -15448.2901306800
    29 OT CG       0.72E-01   12.4     0.00000407    -15448.2901308442 -1.54E-05
    30 OT LS       0.74E-01    6.5                   -15448.2901428149
    31 OT CG       0.74E-01   12.5     0.00000355    -15448.2901428251 -1.20E-05
    32 OT LS       0.74E-01    6.5                   -15448.2901520158
    33 OT CG       0.74E-01   12.4     0.00000305    -15448.2901520165 -9.19E-06
    34 OT LS       0.65E-01    6.4                   -15448.2901578544
    35 OT CG       0.65E-01   12.4     0.00000245    -15448.2901579680 -5.95E-06
    36 OT LS       0.63E-01    6.5                   -15448.2901617021
    37 OT CG       0.63E-01   12.4     0.00000201    -15448.2901617054 -3.74E-06
    38 OT LS       0.73E-01    6.5                   -15448.2901645545
    39 OT CG       0.73E-01   12.4     0.00000182    -15448.2901646025 -2.90E-06
    40 OT LS       0.70E-01    6.5                   -15448.2901668922
    41 OT CG       0.70E-01   12.4     0.00000158    -15448.2901668950 -2.29E-06
    42 OT LS       0.61E-01    6.4                   -15448.2901683755
    43 OT CG       0.61E-01   12.4     0.00000118    -15448.2901684076 -1.51E-06
    44 OT LS       0.71E-01    6.5                   -15448.2901693621
    45 OT CG       0.71E-01   12.4     0.00000101    -15448.2901693784 -9.71E-07
    46 OT LS       0.71E-01    6.5                   -15448.2901700867
    47 OT CG       0.71E-01   12.4     0.00000086    -15448.2901700868 -7.08E-07
    48 OT LS       0.66E-01    6.4                   -15448.2901705648
    49 OT CG       0.66E-01   12.4     0.00000068    -15448.2901705675 -4.81E-07
    50 OT LS       0.69E-01    6.4                   -15448.2901708769

  Leaving inner SCF loop after reaching    50 steps.


  Electronic density on regular grids:      -3016.0000000682       -0.0000000682
  Core density on regular grids:             3015.9999999999       -0.0000000001
  Total charge density on r-space grids:       -0.0000000683
  Total charge density g-space grids:          -0.0000000683

  Overlap energy of the core charge distribution:               0.00000555310124
  Self energy of the core charge distribution:             -28213.04831087432467
  Core Hamiltonian energy:                                   8013.75202248365167
  Hartree energy:                                            6861.16520590158143
  Exchange-correlation energy:                              -2109.52116898542045
  Dispersion energy:                                           -1.66287915795580

  DFT+U energy:                                                 1.02495420251335

  Total energy:                                            -15448.29017087685133

  outer SCF iter =    4 RMS gradient =   0.68E-06 energy =     -15448.2901708769

  ----------------------------------- OT ---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT CG       0.80E-01   21.9     0.00000058    -15448.2901708773 -3.10E-07
     2 OT LS       0.40E-01    6.3                   -15448.2901708767
     3 OT CG       0.40E-01   12.2     0.00000040    -15448.2901710117 -1.34E-07
     4 OT LS       0.79E-01    6.3                   -15448.2901711057
     5 OT CG       0.79E-01   12.2     0.00000038    -15448.2901711363 -1.25E-07
     6 OT LS       0.75E-01    6.3                   -15448.2901712402
     7 OT CG       0.75E-01   12.2     0.00000034    -15448.2901712405 -1.04E-07
     8 OT LS       0.70E-01    6.4                   -15448.2901713194
     9 OT CG       0.70E-01   12.2     0.00000030    -15448.2901713198 -7.92E-08

  *** SCF run converged in     9 steps ***


  Electronic density on regular grids:      -3016.0000000000        0.0000000000
  Core density on regular grids:             3015.9999999999       -0.0000000001
  Total charge density on r-space grids:       -0.0000000001
  Total charge density g-space grids:          -0.0000000001

  Overlap energy of the core charge distribution:               0.00000555310124
  Self energy of the core charge distribution:             -28213.04831087432467
  Core Hamiltonian energy:                                   8013.75028776510771
  Hartree energy:                                            6861.16661253320490
  Exchange-correlation energy:                              -2109.52083937991074
  Dispersion energy:                                           -1.66287915795580

  DFT+U energy:                                                 1.02495224102696

  Total energy:                                            -15448.29017131975161

  outer SCF iter =    5 RMS gradient =   0.30E-06 energy =     -15448.2901713198
  outer SCF loop converged in   5 iterations or  209 steps


  Integrated absolute spin density  :                             219.7957240646
  Ideal and single determinant S**2 :                    0.000000     116.514384

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Co       1         9.424021     6.689799     0.886181     2.734222
       2     Co       1         9.418438     6.661773     0.919789     2.756665
       3     Co       1         9.430227     6.700432     0.869341     2.729795
       4     Co       1         9.427276     6.673608     0.899115     2.753668
       5     Co       1         9.426049     6.673918     0.900034     2.752131
       6     Co       1         9.422985     6.666177     0.910838     2.756809
       7     Co       1         9.439559     6.730234     0.830206     2.709325
       8     Co       1         9.433971     6.691760     0.874269     2.742211
       9     Co       1         9.436430     6.698357     0.865213     2.738073
      10     Co       1         9.432222     6.708353     0.859425     2.723869
      11     Co       1         9.426010     6.701318     0.872673     2.724692
      12     Co       1         9.426244     6.696357     0.877399     2.729887
      13     Co       1         9.441187     6.718423     0.840390     2.722764
      14     Co       1         9.424084     6.688564     0.887351     2.735520
      15     Co       1         9.428893     6.698645     0.872462     2.730248
      16     Co       1         9.430875     6.672055     0.897071     2.758820
      17     Co       1         9.435419     6.703501     0.861081     2.731918
      18     Co       1         9.426098     6.702709     0.871193     2.723389
      19     Co       1         9.432403     6.679274     0.888323     2.753129
      20     Co       1         9.443945     6.724166     0.831889     2.719779
      21     Co       1         9.437325     6.709381     0.853294     2.727943
      22     Co       1         9.438180     6.704903     0.856916     2.733277
      23     Co       1         9.428507     6.694221     0.877271     2.734286
      24     Co       1         9.406250     6.656226     0.937525     2.750024
      25     Co       1         9.421332     6.679062     0.899605     2.742270
      26     Co       1         9.400036     6.640199     0.959765     2.759837
      27     Co       1         9.389628     6.629603     0.980769     2.760024
      28     Co       1         9.408718     6.667141     0.924141     2.741577
      29     Co       1         9.398661     6.665836     0.935503     2.732826
      30     Co       1         9.402288     6.663674     0.934038     2.738615
      31     Co       1         9.406980     6.641410     0.951610     2.765569
      32     Co       1         9.399049     6.651036     0.949915     2.748013
      33     Co       1         9.400054     6.649545     0.950401     2.750508
      34     Co       1         9.404107     6.631315     0.964578     2.772792
      35     Co       1         9.408270     6.673962     0.917768     2.734308
      36     Co       1         9.387790     6.645010     0.967200     2.742781
      37     Co       1         9.400648     6.647143     0.952209     2.753504
      38     Co       1         9.407156     6.652088     0.940756     2.755069
      39     Co       1         9.395408     6.659281     0.945312     2.736127
      40     Co       1         9.396870     6.638482     0.964647     2.758388
      41     Co       2         6.702366     9.440192     0.857443    -2.737826
      42     Co       2         6.647005     9.404282     0.948714    -2.757277
      43     Co       2         6.681376     9.413992     0.904632    -2.732616
      44     Co       2         6.644430     9.407541     0.948029    -2.763112
      45     Co       2         6.729161     9.441111     0.829728    -2.711949
      46     Co       2         6.709244     9.422411     0.868345    -2.713167
      47     Co       2         6.715046     9.438381     0.846573    -2.723335
      48     Co       2         6.696422     9.432039     0.871540    -2.735617
      49     Co       2         6.696104     9.427240     0.876656    -2.731136
      50     Co       2         6.695648     9.428927     0.875425    -2.733279
      51     Co       2         6.707663     9.430422     0.861914    -2.722759
      52     Co       2         6.647016     9.406555     0.946429    -2.759539
      53     Co       2         6.707148     9.433397     0.859456    -2.726249
      54     Co       2         6.650300     9.397946     0.951754    -2.747646
      55     Co       2         6.670404     9.397473     0.932123    -2.727068
      56     Co       2         6.659986     9.404257     0.935757    -2.744271
      57     Co       2         6.657669     9.404347     0.937984    -2.746679
      58     Co       2         6.706766     9.433210     0.860023    -2.726444
      59     Co       2         6.690115     9.428597     0.881289    -2.738482
      60     Co       2         6.696440     9.432981     0.870580    -2.736541
      61     Co       2         6.693998     9.433316     0.872687    -2.739318
      62     Co       2         6.695660     9.439140     0.865200    -2.743480
      63     Co       2         6.702715     9.438344     0.858940    -2.735629
      64     Co       2         6.701358     9.431841     0.866801    -2.730484
      65     Co       2         6.630088     9.394277     0.975635    -2.764189
      66     Co       2         6.678536     9.415422     0.906042    -2.736886
      67     Co       2         6.711105     9.439996     0.848899    -2.728891
      68     Co       2         6.699188     9.430595     0.870217    -2.731407
      69     Co       2         6.704256     9.427934     0.867809    -2.723678
      70     Co       2         6.679553     9.424360     0.896087    -2.744808
      71     Co       2         6.686847     9.434299     0.878854    -2.747452
      72     Co       2         6.677555     9.405687     0.916758    -2.728131
      73     Co       2         6.706619     9.430387     0.862994    -2.723768
      74     Co       2         6.673660     9.406635     0.919705    -2.732975
      75     Co       2         6.689201     9.428824     0.881976    -2.739623
      76     Co       2         6.660555     9.405067     0.934377    -2.744512
      77     Co       2         6.635840     9.397540     0.966620    -2.761700
      78     Co       2         6.701558     9.438978     0.859465    -2.737420
      79     Co       2         6.654821     9.392563     0.952616    -2.737742
      80     Co       2         6.626285     9.388869     0.984846    -2.762584
      81     H        3         0.435095     0.435095     0.129810    -0.000000
      82     H        3         0.421937     0.422053     0.156010    -0.000116
      83     H        3         0.416694     0.416694     0.166612    -0.000000
      84     H        3         0.420584     0.420536     0.158880     0.000048
      85     H        3         0.431894     0.431894     0.136212    -0.000000
      86     H        3         0.450377     0.450377     0.099246     0.000000
      87     H        3         0.452082     0.452082     0.095836    -0.000000
      88     H        3         0.436686     0.436677     0.126637     0.000009
      89     H        3         0.430659     0.430632     0.138709     0.000027
      90     H        3         0.418046     0.418046     0.163909    -0.000000
      91     H        3         0.436108     0.436108     0.127783     0.000000
      92     H        3         0.408928     0.408949     0.182123    -0.000020
      93     H        3         0.428573     0.428574     0.142854    -0.000001
      94     H        3         0.416019     0.416019     0.167963    -0.000000
      95     H        3         0.418866     0.418865     0.162269     0.000001
      96     H        3         0.444084     0.444079     0.111836     0.000005
      97     H        3         0.420710     0.420674     0.158616     0.000035
      98     H        3         0.429518     0.429518     0.140964    -0.000000
      99     H        3         0.443696     0.443973     0.112331    -0.000277
     100     H        3         0.427694     0.427694     0.144613     0.000000
     101     H        3         0.437480     0.437480     0.125039    -0.000000
     102     H        3         0.433332     0.433332     0.133335     0.000000
     103     H        3         0.422951     0.422951     0.154098    -0.000000
     104     H        3         0.414862     0.414862     0.170277    -0.000000
     105     H        3         0.437771     0.437771     0.124458    -0.000000
     106     H        3         0.400189     0.400191     0.199620    -0.000001
     107     H        3         0.438826     0.438826     0.122349    -0.000000
     108     H        3         0.417427     0.417427     0.165145    -0.000000
     109     H        3         0.429453     0.429545     0.141002    -0.000092
     110     H        3         0.431849     0.432254     0.135897    -0.000405
     111     H        3         0.426577     0.426577     0.146846    -0.000000
     112     H        3         0.414644     0.414645     0.170711    -0.000000
     113     H        3         0.436455     0.436456     0.127089    -0.000000
     114     H        3         0.431119     0.431119     0.137762    -0.000000
     115     H        3         0.419259     0.419259     0.161483    -0.000000
     116     H        3         0.416952     0.416821     0.166227     0.000130
     117     H        3         0.422093     0.422093     0.155813    -0.000000
     118     H        3         0.432945     0.432945     0.134110    -0.000000
     119     H        3         0.428399     0.428399     0.143201    -0.000000
     120     H        3         0.427818     0.421353     0.150830     0.006465
     121     H        3         0.431844     0.431844     0.136311    -0.000000
     122     H        3         0.427360     0.427311     0.145329     0.000049
     123     H        3         0.432191     0.432182     0.135627     0.000009
     124     H        3         0.441625     0.441625     0.116750    -0.000000
     125     H        3         0.445971     0.445971     0.108058    -0.000000
     126     H        3         0.429144     0.429144     0.141712    -0.000000
     127     H        3         0.417511     0.417511     0.164978    -0.000000
     128     H        3         0.444913     0.444065     0.111022     0.000848
     129     H        3         0.435401     0.435401     0.129199    -0.000000
     130     H        3         0.427602     0.427602     0.144797    -0.000000
     131     H        3         0.431498     0.431498     0.137003    -0.000000
     132     H        3         0.420967     0.420965     0.158068     0.000002
     133     H        3         0.412670     0.412692     0.174638    -0.000022
     134     H        3         0.429822     0.429821     0.140357     0.000001
     135     H        3         0.420355     0.420319     0.159326     0.000036
     136     H        3         0.437365     0.440053     0.122582    -0.002688
     137     H        3         0.424750     0.424750     0.150499    -0.000000
     138     H        3         0.409259     0.409259     0.181481    -0.000000
     139     H        3         0.428430     0.427696     0.143874     0.000735
     140     H        3         0.423389     0.423389     0.153222     0.000000
     141     H        3         0.432074     0.431597     0.136329     0.000478
     142     H        3         0.436006     0.436005     0.127989     0.000001
     143     H        3         0.437704     0.437704     0.124592     0.000000
     144     H        3         0.425590     0.425590     0.148820    -0.000000
     145     H        3         0.432688     0.432688     0.134624    -0.000000
     146     H        3         0.420716     0.420350     0.158933     0.000366
     147     H        3         0.427707     0.427707     0.144586    -0.000000
     148     H        3         0.422627     0.421416     0.155957     0.001210
     149     H        3         0.436342     0.436342     0.127316     0.000000
     150     H        3         0.426932     0.426932     0.146136    -0.000000
     151     H        3         0.418095     0.418095     0.163810     0.000000
     152     H        3         0.426985     0.426985     0.146029     0.000000
     153     H        3         0.420208     0.422114     0.157678    -0.001906
     154     H        3         0.429673     0.429649     0.140678     0.000024
     155     H        3         0.419571     0.419571     0.160858    -0.000000
     156     H        3         0.428593     0.428595     0.142811    -0.000002
     157     H        3         0.421204     0.421204     0.157592    -0.000000
     158     H        3         0.439385     0.439385     0.121229    -0.000000
     159     H        3         0.413905     0.413905     0.172190    -0.000000
     160     H        3         0.426467     0.426467     0.147067    -0.000000
     161     H        3         0.435525     0.435525     0.128950    -0.000000
     162     H        3         0.421723     0.421723     0.156555    -0.000000
     163     H        3         0.434804     0.434804     0.130391     0.000000
     164     H        3         0.432157     0.432157     0.135686    -0.000000
     165     H        3         0.441923     0.441924     0.116153    -0.000001
     166     H        3         0.426228     0.426228     0.147543    -0.000000
     167     H        3         0.437283     0.437283     0.125434     0.000001
     168     H        3         0.422259     0.422319     0.155422    -0.000060
     169     H        3         0.426086     0.426760     0.147155    -0.000674
     170     H        3         0.427425     0.427425     0.145151    -0.000000
     171     H        3         0.425170     0.425170     0.149660    -0.000000
     172     H        3         0.433530     0.433530     0.132940     0.000000
     173     H        3         0.439335     0.439369     0.121296    -0.000033
     174     H        3         0.428575     0.428575     0.142850    -0.000000
     175     H        3         0.415071     0.413993     0.170936     0.001078
     176     H        3         0.449345     0.449340     0.101315     0.000004
     177     H        3         0.421833     0.421843     0.156323    -0.000010
     178     H        3         0.419820     0.419856     0.160324    -0.000036
     179     H        3         0.409340     0.409339     0.181321     0.000001
     180     H        3         0.442963     0.442963     0.114075     0.000000
     181     H        3         0.417288     0.417288     0.165425    -0.000000
     182     H        3         0.412563     0.412568     0.174869    -0.000004
     183     H        3         0.423161     0.423011     0.153828     0.000150
     184     H        3         0.433747     0.431394     0.134860     0.002353
     185     H        3         0.433080     0.433079     0.133841     0.000000
     186     H        3         0.425349     0.425349     0.149303     0.000000
     187     H        3         0.415757     0.415757     0.168486     0.000000
     188     H        3         0.436779     0.436779     0.126443     0.000000
     189     H        3         0.429600     0.429601     0.140799    -0.000002
     190     H        3         0.427580     0.427580     0.144839    -0.000000
     191     H        3         0.433541     0.433384     0.133075     0.000157
     192     H        3         0.436781     0.436898     0.126320    -0.000117
     193     H        3         0.427435     0.427434     0.145131     0.000001
     194     H        3         0.420429     0.420433     0.159137    -0.000004
     195     H        3         0.438291     0.438291     0.123418    -0.000000
     196     H        3         0.429570     0.429468     0.140962     0.000101
     197     H        3         0.429450     0.428179     0.142371     0.001271
     198     H        3         0.416160     0.416157     0.167683     0.000003
     199     H        3         0.417566     0.417503     0.164931     0.000063
     200     H        3         0.414194     0.414396     0.171410    -0.000202
     201     H        3         0.425394     0.425394     0.149212    -0.000000
     202     H        3         0.405328     0.405328     0.189344     0.000000
     203     H        3         0.404532     0.404532     0.190936    -0.000000
     204     H        3         0.437995     0.438083     0.123923    -0.000088
     205     H        3         0.423357     0.423357     0.153285    -0.000000
     206     H        3         0.424596     0.424596     0.150808    -0.000000
     207     H        3         0.427842     0.427872     0.144286    -0.000030
     208     H        3         0.428220     0.428220     0.143560    -0.000000
     209     H        3         0.425363     0.425496     0.149141    -0.000133
     210     H        3         0.418781     0.411997     0.169222     0.006784
     211     H        3         0.432162     0.432162     0.135676    -0.000000
     212     H        3         0.416469     0.416469     0.167062    -0.000000
     213     H        3         0.422622     0.422622     0.154756    -0.000000
     214     H        3         0.427973     0.427973     0.144054    -0.000000
     215     H        3         0.433339     0.433339     0.133322    -0.000000
     216     H        3         0.439864     0.439864     0.120271     0.000000
     217     H        3         0.436495     0.436496     0.127009    -0.000000
     218     H        3         0.429031     0.429031     0.141938    -0.000000
     219     H        3         0.424167     0.424167     0.151666    -0.000000
     220     H        3         0.439613     0.439613     0.120773    -0.000000
     221     H        3         0.423288     0.416623     0.160089     0.006665
     222     H        3         0.433921     0.433922     0.132157    -0.000000
     223     H        3         0.435741     0.435747     0.128512    -0.000007
     224     H        3         0.441168     0.442443     0.116389    -0.001275
     225     H        3         0.433511     0.433511     0.132977     0.000000
     226     H        3         0.403020     0.403020     0.193960     0.000000
     227     H        3         0.416743     0.416743     0.166515    -0.000000
     228     H        3         0.408771     0.408771     0.182457     0.000000
     229     H        3         0.437116     0.435643     0.127241     0.001474
     230     H        3         0.427568     0.427575     0.144856    -0.000007
     231     H        3         0.444528     0.444528     0.110944     0.000001
     232     H        3         0.439666     0.433366     0.126968     0.006300
     233     H        3         0.413342     0.413343     0.173315    -0.000000
     234     H        3         0.426798     0.426385     0.146817     0.000413
     235     H        3         0.428601     0.427233     0.144166     0.001368
     236     H        3         0.433000     0.433000     0.134000     0.000000
     237     H        3         0.427319     0.427303     0.145378     0.000016
     238     H        3         0.429557     0.429557     0.140885    -0.000000
     239     H        3         0.421018     0.421020     0.157962    -0.000003
     240     H        3         0.404656     0.404656     0.190688    -0.000000
     241     H        3         0.421920     0.421920     0.156161    -0.000000
     242     H        3         0.425542     0.425542     0.148916    -0.000000
     243     H        3         0.435862     0.435862     0.128276    -0.000000
     244     H        3         0.425369     0.425369     0.149262    -0.000000
     245     H        3         0.427984     0.427984     0.144031     0.000000
     246     H        3         0.432935     0.432935     0.134130     0.000000
     247     H        3         0.428754     0.428792     0.142455    -0.000038
     248     H        3         0.425549     0.425551     0.148900    -0.000003
     249     H        3         0.418631     0.418631     0.162739    -0.000000
     250     H        3         0.417557     0.417557     0.164887     0.000000
     251     H        3         0.445115     0.445115     0.109770     0.000000
     252     H        3         0.425697     0.425697     0.148605    -0.000000
     253     H        3         0.426668     0.426252     0.147080     0.000416
     254     H        3         0.406790     0.406790     0.186420    -0.000000
     255     H        3         0.425341     0.425340     0.149319     0.000000
     256     H        3         0.425474     0.425475     0.149051    -0.000000
     257     H        3         0.432394     0.432394     0.135212    -0.000000
     258     H        3         0.440111     0.440111     0.119777     0.000000
     259     H        3         0.436545     0.436545     0.126909     0.000000
     260     H        3         0.412259     0.412259     0.175482    -0.000000
     261     H        3         0.418248     0.418248     0.163504     0.000000
     262     H        3         0.424477     0.424498     0.151025    -0.000020
     263     H        3         0.418539     0.418525     0.162936     0.000015
     264     H        3         0.424074     0.424073     0.151853     0.000001
     265     H        3         0.436547     0.436585     0.126868    -0.000037
     266     H        3         0.406197     0.404116     0.189687     0.002082
     267     H        3         0.443072     0.443090     0.113838    -0.000019
     268     H        3         0.421711     0.421712     0.156577    -0.000001
     269     H        3         0.440375     0.440063     0.119561     0.000312
     270     H        3         0.417763     0.417763     0.164474    -0.000000
     271     H        3         0.396895     0.396895     0.206210    -0.000000
     272     H        3         0.436477     0.436477     0.127047     0.000000
     273     H        3         0.431947     0.432747     0.135306    -0.000800
     274     H        3         0.427721     0.426816     0.145463     0.000904
     275     H        3         0.418774     0.419343     0.161883    -0.000569
     276     H        3         0.416184     0.416201     0.167616    -0.000017
     277     H        3         0.422191     0.422173     0.155635     0.000018
     278     H        3         0.443552     0.443917     0.112531    -0.000366
     279     H        3         0.424821     0.424821     0.150357    -0.000000
     280     H        3         0.429182     0.429182     0.141636    -0.000000
     281     H        3         0.417821     0.417998     0.164181    -0.000177
     282     H        3         0.445269     0.445265     0.109466     0.000004
     283     H        3         0.438282     0.438282     0.123435    -0.000000
     284     H        3         0.420274     0.420274     0.159452    -0.000000
     285     H        3         0.428749     0.428748     0.142503     0.000001
     286     H        3         0.436951     0.436951     0.126099    -0.000000
     287     H        3         0.437114     0.436989     0.125897     0.000125
     288     H        3         0.441289     0.441289     0.117421    -0.000000
     289     H        3         0.432935     0.431639     0.135426     0.001297
     290     H        3         0.413685     0.413366     0.172949     0.000319
     291     H        3         0.412950     0.411578     0.175471     0.001372
     292     H        3         0.415192     0.410169     0.174640     0.005023
     293     H        3         0.418982     0.419833     0.161185    -0.000851
     294     H        3         0.410968     0.411051     0.177981    -0.000083
     295     H        3         0.427155     0.424876     0.147968     0.002279
     296     H        3         0.441810     0.437705     0.120485     0.004106
     297     H        3         0.416718     0.422709     0.160572    -0.005991
     298     H        3         0.420236     0.420058     0.159706     0.000178
     299     H        3         0.445955     0.445029     0.109016     0.000926
     300     H        3         0.412058     0.410716     0.177225     0.001342
     301     H        3         0.430762     0.430728     0.138510     0.000033
     302     H        3         0.415647     0.415647     0.168707    -0.000000
     303     H        3         0.427375     0.427375     0.145250    -0.000000
     304     H        3         0.438003     0.438830     0.123167    -0.000827
     305     H        3         0.414584     0.414960     0.170456    -0.000376
     306     H        3         0.432864     0.432861     0.134275     0.000003
     307     H        3         0.417521     0.417521     0.164958    -0.000000
     308     H        3         0.432585     0.430314     0.137101     0.002270
     309     H        3         0.421411     0.421019     0.157570     0.000392
     310     H        3         0.419114     0.419114     0.161773    -0.000000
     311     H        3         0.411061     0.411064     0.177875    -0.000003
     312     H        3         0.421864     0.421803     0.156334     0.000061
     313     H        3         0.419162     0.418978     0.161860     0.000184
     314     H        3         0.424022     0.424022     0.151956    -0.000000
     315     H        3         0.414351     0.414351     0.171298    -0.000000
     316     H        3         0.431438     0.431436     0.137126     0.000002
     317     H        3         0.451248     0.451247     0.097505     0.000001
     318     H        3         0.441486     0.441774     0.116741    -0.000288
     319     H        3         0.439835     0.441107     0.119058    -0.001271
     320     H        3         0.427365     0.427400     0.145235    -0.000036
     321     H        3         0.448391     0.448393     0.103215    -0.000002
     322     H        3         0.440422     0.440422     0.119156    -0.000000
     323     H        3         0.432064     0.432063     0.135873     0.000001
     324     H        3         0.422394     0.422370     0.155236     0.000023
     325     H        3         0.417389     0.417300     0.165312     0.000089
     326     H        3         0.436712     0.437009     0.126279    -0.000297
     327     H        3         0.420118     0.420843     0.159039    -0.000725
     328     H        3         0.433939     0.433939     0.132121    -0.000000
     329     H        3         0.429861     0.431607     0.138532    -0.001746
     330     H        3         0.431452     0.434962     0.133586    -0.003510
     331     H        3         0.418521     0.418521     0.162957    -0.000000
     332     H        3         0.417510     0.408760     0.173730     0.008750
     333     H        3         0.420944     0.420944     0.158111    -0.000000
     334     H        3         0.447279     0.447279     0.105442     0.000000
     335     H        3         0.425265     0.425267     0.149468    -0.000001
     336     H        3         0.406857     0.406252     0.186891     0.000605
     337     H        3         0.415159     0.414952     0.169890     0.000207
     338     H        3         0.433452     0.433535     0.133013    -0.000083
     339     H        3         0.427102     0.426119     0.146779     0.000983
     340     H        3         0.426415     0.426415     0.147171    -0.000000
     341     H        3         0.411452     0.408868     0.179680     0.002583
     342     H        3         0.423233     0.417558     0.159209     0.005675
     343     H        3         0.428789     0.428784     0.142427     0.000005
     344     H        3         0.434502     0.435585     0.129913    -0.001083
     345     H        3         0.435830     0.427298     0.136872     0.008532
     346     H        3         0.409751     0.409387     0.180861     0.000364
     347     H        3         0.417962     0.417541     0.164496     0.000421
     348     H        3         0.408383     0.408383     0.183234    -0.000000
     349     H        3         0.421433     0.421433     0.157135     0.000000
     350     H        3         0.433305     0.433298     0.133398     0.000007
     351     H        3         0.425111     0.425111     0.149777    -0.000000
     352     H        3         0.426831     0.426760     0.146409     0.000071
     353     H        3         0.418676     0.418676     0.162647    -0.000000
     354     H        3         0.414407     0.414374     0.171219     0.000033
     355     H        3         0.412303     0.412270     0.175427     0.000032
     356     H        3         0.431877     0.431877     0.136247     0.000000
     357     H        3         0.422224     0.422503     0.155273    -0.000279
     358     H        3         0.415774     0.415738     0.168488     0.000037
     359     H        3         0.443899     0.443898     0.112204     0.000001
     360     H        3         0.422805     0.422806     0.154389    -0.000000
     361     H        3         0.432592     0.433072     0.134336    -0.000480
     362     H        3         0.430977     0.430977     0.138046    -0.000000
     363     H        3         0.420262     0.423566     0.156171    -0.003304
     364     H        3         0.430985     0.430985     0.138031    -0.000000
     365     H        3         0.423473     0.423474     0.153053    -0.000001
     366     H        3         0.434011     0.434110     0.131879    -0.000099
     367     H        3         0.410777     0.410867     0.178356    -0.000090
     368     H        3         0.434798     0.434798     0.130404     0.000000
     369     H        3         0.415519     0.415519     0.168962    -0.000000
     370     H        3         0.420793     0.420793     0.158413     0.000000
     371     H        3         0.424584     0.425062     0.150354    -0.000478
     372     H        3         0.418399     0.421129     0.160472    -0.002730
     373     H        3         0.441887     0.441888     0.116225    -0.000001
     374     H        3         0.404682     0.404676     0.190642     0.000006
     375     O        4         3.436964     3.428231    -0.865195     0.008733
     376     O        4         3.109657     3.109657    -0.219315     0.000000
     377     O        4         3.461747     3.407593    -0.869341     0.054154
     378     O        4         3.423731     3.445190    -0.868922    -0.021459
     379     O        4         3.446534     3.419369    -0.865904     0.027165
     380     O        4         3.148455     3.148669    -0.297124    -0.000213
     381     O        4         3.419674     3.446773    -0.866447    -0.027098
     382     O        4         3.451712     3.435272    -0.886984     0.016440
     383     O        4         3.161172     3.161160    -0.322332     0.000011
     384     O        4         3.432912     3.439559    -0.872470    -0.006647
     385     O        4         3.178347     3.178346    -0.356693     0.000000
     386     O        4         3.435849     3.429750    -0.865599     0.006099
     387     O        4         3.456863     3.425049    -0.881912     0.031813
     388     O        4         3.457011     3.418923    -0.875934     0.038088
     389     O        4         3.430584     3.445911    -0.876494    -0.015327
     390     O        4         3.166230     3.166229    -0.332458     0.000001
     391     O        4         3.442864     3.432422    -0.875286     0.010442
     392     O        4         3.421453     3.455240    -0.876693    -0.033788
     393     O        4         3.173307     3.173307    -0.346614     0.000000
     394     O        4         3.148558     3.148877    -0.297435    -0.000319
     395     O        4         3.135296     3.135290    -0.270587     0.000006
     396     O        4         3.459762     3.424908    -0.884670     0.034854
     397     O        4         3.129268     3.128758    -0.258026     0.000511
     398     O        4         3.473031     3.402907    -0.875938     0.070125
     399     O        4         3.464129     3.395356    -0.859485     0.068774
     400     O        4         3.160210     3.160210    -0.320420     0.000000
     401     O        4         3.416936     3.473724    -0.890659    -0.056788
     402     O        4         3.449054     3.440547    -0.889601     0.008508
     403     O        4         3.169171     3.169171    -0.338342     0.000000
     404     O        4         3.394050     3.479754    -0.873804    -0.085704
     405     O        4         3.392810     3.469629    -0.862439    -0.076819
     406     O        4         3.145477     3.145487    -0.290964    -0.000009
     407     O        4         3.419683     3.463158    -0.882840    -0.043475
     408     O        4         3.393891     3.478716    -0.872607    -0.084826
     409     O        4         3.160571     3.160570    -0.321141     0.000000
     410     O        4         3.430707     3.436008    -0.866715    -0.005302
     411     O        4         3.459138     3.435018    -0.894156     0.024120
     412     O        4         3.149556     3.149564    -0.299120    -0.000008
     413     O        4         3.447563     3.428746    -0.876309     0.018817
     414     O        4         3.413991     3.447448    -0.861440    -0.033457
     415     O        4         3.146006     3.145997    -0.292003     0.000009
     416     O        4         3.438854     3.436471    -0.875325     0.002383
     417     O        4         3.441355     3.434124    -0.875478     0.007231
     418     O        4         3.144416     3.144401    -0.288817     0.000014
     419     O        4         3.450689     3.424977    -0.875666     0.025712
     420     O        4         3.439638     3.437894    -0.877532     0.001743
     421     O        4         3.444545     3.425253    -0.869798     0.019293
     422     O        4         3.449467     3.441456    -0.890922     0.008011
     423     O        4         3.434210     3.447475    -0.881685    -0.013265
     424     O        4         3.166431     3.166431    -0.332862     0.000000
     425     O        4         3.437959     3.429598    -0.867557     0.008362
     426     O        4         3.440445     3.431698    -0.872143     0.008747
     427     O        4         3.440136     3.442317    -0.882454    -0.002181
     428     O        4         3.448247     3.422300    -0.870548     0.025947
     429     O        4         3.141951     3.141951    -0.283903    -0.000000
     430     O        4         3.447611     3.426981    -0.874592     0.020630
     431     O        4         3.453165     3.422411    -0.875576     0.030753
     432     O        4         3.163187     3.163187    -0.326375    -0.000000
     433     O        4         3.460938     3.406441    -0.867379     0.054496
     434     O        4         3.368421     3.344268    -0.712689     0.024153
     435     O        4         3.174783     3.174783    -0.349567     0.000000
     436     O        4         3.344561     3.331402    -0.675963     0.013159
     437     O        4         3.405843     3.446698    -0.852542    -0.040855
     438     O        4         3.135048     3.135048    -0.270096     0.000000
     439     O        4         3.418610     3.458793    -0.877403    -0.040183
     440     O        4         3.416174     3.466715    -0.882889    -0.050541
     441     O        4         3.159684     3.159686    -0.319370    -0.000001
     442     O        4         3.418291     3.450873    -0.869164    -0.032582
     443     O        4         3.426912     3.451429    -0.878341    -0.024517
     444     O        4         3.150582     3.150582    -0.301164     0.000000
     445     O        4         3.431467     3.466684    -0.898151    -0.035218
     446     O        4         3.342187     3.335266    -0.677453     0.006921
     447     O        4         3.147749     3.147749    -0.295497     0.000000
     448     O        4         3.350711     3.350627    -0.701338     0.000085
     449     O        4         3.352604     3.346487    -0.699091     0.006118
     450     O        4         3.164086     3.164086    -0.328173    -0.000000
     451     O        4         3.468830     3.417453    -0.886283     0.051377
     452     O        4         3.439546     3.441199    -0.880745    -0.001653
     453     O        4         3.162522     3.162522    -0.325044    -0.000000
     454     O        4         3.160502     3.160502    -0.321004     0.000000
     455     O        4         3.432243     3.447117    -0.879360    -0.014874
     456     O        4         3.421431     3.463886    -0.885316    -0.042455
     457     O        4         3.147269     3.147273    -0.294542    -0.000003
     458     O        4         3.150413     3.150439    -0.300852    -0.000026
     459     O        4         3.464053     3.401701    -0.865754     0.062352
     460     O        4         3.447044     3.429894    -0.876939     0.017150
     461     O        4         3.185536     3.185534    -0.371070     0.000001
     462     O        4         3.336082     3.344571    -0.680653    -0.008489
     463     O        4         3.423484     3.451422    -0.874906    -0.027938
     464     O        4         3.156573     3.158285    -0.314858    -0.001712
     465     O        4         3.453860     3.420788    -0.874648     0.033072
     466     O        4         3.448178     3.417912    -0.866090     0.030265
     467     O        4         3.138306     3.138306    -0.276612    -0.000000
     468     O        4         3.459885     3.429037    -0.888921     0.030848
     469     O        4         3.428025     3.447687    -0.875712    -0.019662
     470     O        4         3.137756     3.137756    -0.275513     0.000000
     471     O        4         3.439188     3.434681    -0.873869     0.004507
     472     O        4         3.447329     3.429574    -0.876903     0.017755
     473     O        4         3.113304     3.113301    -0.226605     0.000003
     474     O        4         3.439726     3.415076    -0.854802     0.024650
     475     O        4         3.440153     3.426412    -0.866565     0.013740
     476     O        4         3.152484     3.152393    -0.304878     0.000091
     477     O        4         3.433452     3.449264    -0.882716    -0.015813
     478     O        4         3.430134     3.455729    -0.885863    -0.025594
     479     O        4         3.171489     3.162043    -0.333532     0.009446
     480     O        4         3.412711     3.461795    -0.874505    -0.049084
     481     O        4         3.426404     3.432670    -0.859074    -0.006267
     482     O        4         3.109590     3.109590    -0.219180     0.000000
     483     O        4         3.433660     3.447802    -0.881461    -0.014142
     484     O        4         3.420432     3.435093    -0.855525    -0.014661
     485     O        4         3.432345     3.448067    -0.880412    -0.015721
     486     O        4         3.141990     3.141990    -0.283980     0.000000
     487     O        4         3.123441     3.123441    -0.246883    -0.000000
     488     O        4         3.342348     3.342521    -0.684869    -0.000173
     489     O        4         3.123927     3.124013    -0.247940    -0.000085
     490     O        4         3.164289     3.157875    -0.322164     0.006413
     491     O        4         3.138443     3.138442    -0.276885     0.000000
     492     O        4         3.176669     3.176668    -0.353337     0.000000
     493     O        4         3.194308     3.194309    -0.388617    -0.000000
     494     O        4         3.308691     3.329892    -0.638583    -0.021202
     495     O        4         3.142196     3.142171    -0.284367     0.000025
     496     O        4         3.135728     3.135834    -0.271562    -0.000106
     497     O        4         3.142361     3.158613    -0.300974    -0.016253
     498     O        4         3.135020     3.135020    -0.270040     0.000000
     499     O        4         3.143634     3.143632    -0.287266     0.000001
     500     O        4         3.127497     3.127497    -0.254994     0.000000
     501     O        4         3.164282     3.163948    -0.328230     0.000334
     502     O        4         3.151792     3.151792    -0.303584    -0.000000
     503     O        4         3.123062     3.123062    -0.246125     0.000000
     504     O        4         3.136173     3.147918    -0.284091    -0.011745
     505     O        4         3.110581     3.110581    -0.221161     0.000000
     506     O        4         3.145671     3.146158    -0.291829    -0.000488
     507     O        4         3.157894     3.157892    -0.315786     0.000002
     508     O        4         3.169805     3.169805    -0.339611     0.000000
     509     O        4         3.303672     3.284981    -0.588654     0.018691
     510     O        4         3.148035     3.148052    -0.296087    -0.000018
     511     O        4         3.166426     3.159357    -0.325783     0.007069
     512     O        4         3.150674     3.150674    -0.301348     0.000001
     513     O        4         3.300943     3.335069    -0.636013    -0.034126
     514     O        4         3.189197     3.178641    -0.367838     0.010556
     515     O        4         3.145475     3.145475    -0.290950     0.000000
     516     O        4         3.123298     3.123298    -0.246596     0.000000
     517     O        4         3.155431     3.154441    -0.309871     0.000990
     518     O        4         3.228405     3.214293    -0.442697     0.014112
     519     O        4         3.119906     3.119906    -0.239813     0.000000
     520     O        4         3.129149     3.129149    -0.258299     0.000000
     521     O        4         3.203488     3.220955    -0.424444    -0.017467
     522     O        4         3.175538     3.185170    -0.360707    -0.009632
     523     O        4         3.180803     3.163323    -0.344126     0.017480
     524     O        4         3.153785     3.153785    -0.307571     0.000000
     525     O        4         3.173255     3.185254    -0.358509    -0.011999
     526     O        4         3.157083     3.157083    -0.314166    -0.000000
     527     O        4         3.138951     3.138942    -0.277892     0.000009
     528     O        4         3.124932     3.124932    -0.249864     0.000000
     529     O        4         3.195840     3.206956    -0.402795    -0.011116
     530     O        4         3.331563     3.310685    -0.642247     0.020878
     531     O        4         3.150644     3.150779    -0.301423    -0.000135
     532     O        4         3.155989     3.156004    -0.311993    -0.000015
     533     O        4         3.121069     3.130382    -0.251452    -0.009313
     534     O        4         3.117287     3.117290    -0.234577    -0.000003
     535     O        4         3.121058     3.121051    -0.242109     0.000007
     536     O        4         3.126204     3.114664    -0.240867     0.011540
     537     O        4         3.185207     3.185208    -0.370414    -0.000001
     538     O        4         3.147529     3.147529    -0.295057    -0.000000
     539     O        4         3.126033     3.126383    -0.252416    -0.000351
     540     O        4         3.261246     3.231721    -0.492967     0.029525
     541     O        4         3.170141     3.170140    -0.340281     0.000000
     542     O        4         3.140942     3.140942    -0.281885     0.000000
     543     O        4         3.150263     3.150263    -0.300526     0.000000
     544     O        4         3.160988     3.160648    -0.321636     0.000340
     545     O        4         3.148062     3.141925    -0.289986     0.006137
     546     O        4         3.123291     3.123291    -0.246583     0.000000
     547     O        4         3.157662     3.157668    -0.315330    -0.000006
     548     O        4         3.201994     3.187211    -0.389205     0.014783
     549     O        4         3.147282     3.147282    -0.294564     0.000000
     550     O        4         3.162959     3.162958    -0.325917     0.000000
     551     O        4         3.149872     3.149872    -0.299744     0.000000
     552     O        4         3.320379     3.341829    -0.662208    -0.021450
     553     O        4         3.137447     3.137447    -0.274894     0.000000
     554     O        4         3.145286     3.145286    -0.290572     0.000000
     555     O        4         3.159020     3.175773    -0.334793    -0.016752
     556     O        4         3.116097     3.116097    -0.232194     0.000000
     557     O        4         3.158331     3.158331    -0.316662     0.000000
     558     O        4         3.140303     3.140303    -0.280605     0.000000
     559     O        4         3.125496     3.131761    -0.257257    -0.006264
     560     O        4         3.340840     3.314286    -0.655126     0.026555
     561     O        4         3.161861     3.161861    -0.323723     0.000000
     562     O        4         3.129574     3.129573    -0.259147     0.000000
     563     O        4         3.299572     3.314448    -0.614020    -0.014876
     564     O        4         3.130840     3.130842    -0.261682    -0.000002
     565     O        4         3.348875     3.340438    -0.689313     0.008438
     566     O        4         3.400904     3.481306    -0.882210    -0.080403
     567     O        4         3.161014     3.161014    -0.322028     0.000000
     568     O        4         3.401084     3.476583    -0.877667    -0.075499
     569     O        4         3.428742     3.443689    -0.872431    -0.014948
     570     O        4         3.127847     3.127847    -0.255695     0.000000
     571     O        4         3.143872     3.143872    -0.287745     0.000000
     572     O        4         3.344354     3.358641    -0.702995    -0.014287
     573     O        4         3.189706     3.171882    -0.361588     0.017824
     574     O        4         3.147615     3.147615    -0.295230     0.000000
     575     O        4         3.144634     3.144634    -0.289268    -0.000000
     576     O        4         3.156854     3.156854    -0.313708    -0.000000
     577     O        4         3.134662     3.114658    -0.249320     0.020003
     578     O        4         3.156649     3.156649    -0.313298    -0.000000
     579     O        4         3.127575     3.127575    -0.255149     0.000000
     580     O        4         3.139633     3.139878    -0.279511    -0.000244
     581     O        4         3.284590     3.314090    -0.598679    -0.029500
     582     O        4         3.117576     3.117586    -0.235163    -0.000010
     583     O        4         3.127768     3.127768    -0.255537    -0.000000
     584     O        4         3.135028     3.148459    -0.283487    -0.013431
     585     O        4         3.148173     3.146878    -0.295051     0.001295
     586     O        4         3.155052     3.155148    -0.310200    -0.000095
     587     O        4         3.151153     3.151153    -0.302306    -0.000000
     588     O        4         3.143666     3.151989    -0.295654    -0.008323
     589     O        4         3.143507     3.143492    -0.286999     0.000016
     590     O        4         3.146235     3.146058    -0.292293     0.000177
     591     O        4         3.186210     3.186183    -0.372393     0.000028
     592     O        4         3.129107     3.129109    -0.258216    -0.000001
     593     O        4         3.140239     3.140240    -0.280479    -0.000001
     594     O        4         3.115744     3.115745    -0.231490    -0.000001
     595     O        4         3.161955     3.161955    -0.323910     0.000000
     596     O        4         3.165150     3.165091    -0.330241     0.000060
     597     O        4         3.130710     3.130710    -0.261421     0.000000
     598     O        4         3.155586     3.155586    -0.311171    -0.000000
     599     O        4         3.163713     3.156553    -0.320265     0.007160
     600     O        4         3.149397     3.149397    -0.298794     0.000000
     601     O        4         3.177628     3.177628    -0.355256     0.000000
 # Total charge and spin     1508.000000  1508.000000    -0.000000     0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Co     1      17.000   10.148   7.521            2.627     -0.668
      2       Co     1      17.000   10.099   7.431            2.668     -0.530
      3       Co     1      17.000   10.169   7.545            2.623     -0.714
      4       Co     1      17.000   10.119   7.462            2.657     -0.581
      5       Co     1      17.000   10.159   7.506            2.653     -0.665
      6       Co     1      17.000   10.118   7.464            2.654     -0.582
      7       Co     1      17.000   10.107   7.501            2.606     -0.607
      8       Co     1      17.000   10.159   7.511            2.648     -0.671
      9       Co     1      17.000   10.136   7.496            2.641     -0.632
     10       Co     1      17.000   10.164   7.548            2.617     -0.712
     11       Co     1      17.000   10.135   7.513            2.622     -0.647
     12       Co     1      17.000   10.095   7.455            2.641     -0.550
     13       Co     1      17.000   10.109   7.487            2.622     -0.596
     14       Co     1      17.000   10.137   7.507            2.630     -0.643
     15       Co     1      17.000   10.095   7.462            2.633     -0.557
     16       Co     1      17.000   10.126   7.463            2.663     -0.589
     17       Co     1      17.000   10.147   7.526            2.621     -0.673
     18       Co     1      17.000   10.142   7.529            2.613     -0.671
     19       Co     1      17.000   10.127   7.469            2.659     -0.596
     20       Co     1      17.000   10.076   7.448            2.628     -0.524
     21       Co     1      17.000   10.125   7.489            2.636     -0.614
     22       Co     1      17.000   10.163   7.534            2.629     -0.697
     23       Co     1      17.000   10.167   7.535            2.632     -0.702
     24       Co     1      17.000   10.165   7.502            2.663     -0.667
     25       Co     1      17.000   10.112   7.474            2.639     -0.586
     26       Co     1      17.000   10.259   7.600            2.659     -0.860
     27       Co     1      17.000   10.273   7.611            2.662     -0.884
     28       Co     1      17.000   10.269   7.617            2.652     -0.886
     29       Co     1      17.000   10.219   7.591            2.627     -0.810
     30       Co     1      17.000   10.266   7.628            2.638     -0.895
     31       Co     1      17.000   10.250   7.582            2.668     -0.831
     32       Co     1      17.000   10.203   7.548            2.655     -0.751
     33       Co     1      17.000   10.220   7.567            2.653     -0.787
     34       Co     1      17.000   10.202   7.527            2.674     -0.729
     35       Co     1      17.000   10.297   7.659            2.638     -0.956
     36       Co     1      17.000   10.191   7.549            2.641     -0.740
     37       Co     1      17.000   10.171   7.524            2.648     -0.695
     38       Co     1      17.000   10.228   7.567            2.661     -0.795
     39       Co     1      17.000   10.230   7.601            2.629     -0.831
     40       Co     1      17.000   10.270   7.614            2.656     -0.885
     41       Co     2      17.000    7.458  10.097           -2.639     -0.556
     42       Co     2      17.000    7.622  10.290           -2.668     -0.912
     43       Co     2      17.000    7.592  10.231           -2.639     -0.823
     44       Co     2      17.000    7.596  10.264           -2.668     -0.859
     45       Co     2      17.000    7.434  10.063           -2.629     -0.497
     46       Co     2      17.000    7.488  10.089           -2.601     -0.577
     47       Co     2      17.000    7.493  10.113           -2.621     -0.606
     48       Co     2      17.000    7.521  10.148           -2.628     -0.669
     49       Co     2      17.000    7.481  10.114           -2.633     -0.595
     50       Co     2      17.000    7.468  10.102           -2.634     -0.571
     51       Co     2      17.000    7.480  10.105           -2.625     -0.584
     52       Co     2      17.000    7.607  10.276           -2.669     -0.883
     53       Co     2      17.000    7.512  10.135           -2.623     -0.647
     54       Co     2      17.000    7.576  10.227           -2.651     -0.803
     55       Co     2      17.000    7.630  10.271           -2.641     -0.900
     56       Co     2      17.000    7.569  10.219           -2.650     -0.788
     57       Co     2      17.000    7.569  10.213           -2.644     -0.782
     58       Co     2      17.000    7.556  10.170           -2.614     -0.726
     59       Co     2      17.000    7.563  10.192           -2.629     -0.755
     60       Co     2      17.000    7.543  10.168           -2.625     -0.711
     61       Co     2      17.000    7.493  10.128           -2.635     -0.621
     62       Co     2      17.000    7.503  10.142           -2.638     -0.645
     63       Co     2      17.000    7.532  10.163           -2.631     -0.695
     64       Co     2      17.000    7.464  10.092           -2.628     -0.557
     65       Co     2      17.000    7.598  10.268           -2.670     -0.866
     66       Co     2      17.000    7.572  10.207           -2.635     -0.779
     67       Co     2      17.000    7.544  10.164           -2.620     -0.709
     68       Co     2      17.000    7.511  10.149           -2.638     -0.660
     69       Co     2      17.000    7.482  10.100           -2.619     -0.582
     70       Co     2      17.000    7.498  10.144           -2.646     -0.642
     71       Co     2      17.000    7.498  10.143           -2.645     -0.641
     72       Co     2      17.000    7.540  10.174           -2.634     -0.714
     73       Co     2      17.000    7.521  10.145           -2.623     -0.666
     74       Co     2      17.000    7.594  10.226           -2.632     -0.820
     75       Co     2      17.000    7.521  10.164           -2.643     -0.686
     76       Co     2      17.000    7.601  10.255           -2.653     -0.856
     77       Co     2      17.000    7.596  10.269           -2.673     -0.865
     78       Co     2      17.000    7.516  10.155           -2.640     -0.671
     79       Co     2      17.000    7.584  10.235           -2.650     -0.819
     80       Co     2      17.000    7.705  10.370           -2.665     -1.075
     81       H      3       1.000    0.219   0.219           -0.000      0.563
     82       H      3       1.000    0.211   0.211            0.000      0.578
     83       H      3       1.000    0.208   0.208           -0.000      0.584
     84       H      3       1.000    0.212   0.212           -0.000      0.575
     85       H      3       1.000    0.210   0.210           -0.000      0.580
     86       H      3       1.000    0.219   0.219           -0.000      0.561
     87       H      3       1.000    0.220   0.220           -0.000      0.559
     88       H      3       1.000    0.220   0.220            0.000      0.561
     89       H      3       1.000    0.216   0.216            0.000      0.568
     90       H      3       1.000    0.204   0.204           -0.000      0.591
     91       H      3       1.000    0.213   0.213           -0.000      0.574
     92       H      3       1.000    0.204   0.204            0.000      0.591
     93       H      3       1.000    0.201   0.201           -0.000      0.598
     94       H      3       1.000    0.203   0.203           -0.000      0.593
     95       H      3       1.000    0.197   0.197           -0.000      0.606
     96       H      3       1.000    0.221   0.221            0.000      0.559
     97       H      3       1.000    0.206   0.206            0.000      0.588
     98       H      3       1.000    0.213   0.213           -0.000      0.575
     99       H      3       1.000    0.222   0.222           -0.000      0.556
    100       H      3       1.000    0.217   0.217           -0.000      0.566
    101       H      3       1.000    0.215   0.215           -0.000      0.570
    102       H      3       1.000    0.213   0.213           -0.000      0.574
    103       H      3       1.000    0.212   0.212           -0.000      0.576
    104       H      3       1.000    0.212   0.212           -0.000      0.576
    105       H      3       1.000    0.218   0.218           -0.000      0.564
    106       H      3       1.000    0.198   0.198           -0.000      0.604
    107       H      3       1.000    0.220   0.220           -0.000      0.561
    108       H      3       1.000    0.210   0.210           -0.000      0.581
    109       H      3       1.000    0.216   0.216           -0.000      0.569
    110       H      3       1.000    0.220   0.220            0.000      0.560
    111       H      3       1.000    0.212   0.212           -0.000      0.575
    112       H      3       1.000    0.206   0.206           -0.000      0.588
    113       H      3       1.000    0.213   0.213           -0.000      0.573
    114       H      3       1.000    0.209   0.209           -0.000      0.581
    115       H      3       1.000    0.210   0.210           -0.000      0.581
    116       H      3       1.000    0.209   0.208            0.000      0.583
    117       H      3       1.000    0.211   0.211            0.000      0.577
    118       H      3       1.000    0.206   0.206           -0.000      0.588
    119       H      3       1.000    0.214   0.214           -0.000      0.572
    120       H      3       1.000    0.195   0.192            0.003      0.613
    121       H      3       1.000    0.214   0.214           -0.000      0.572
    122       H      3       1.000    0.211   0.211            0.000      0.578
    123       H      3       1.000    0.207   0.207            0.000      0.585
    124       H      3       1.000    0.207   0.207           -0.000      0.586
    125       H      3       1.000    0.222   0.222           -0.000      0.555
    126       H      3       1.000    0.216   0.216           -0.000      0.568
    127       H      3       1.000    0.206   0.206           -0.000      0.587
    128       H      3       1.000    0.200   0.199            0.000      0.601
    129       H      3       1.000    0.218   0.218           -0.000      0.563
    130       H      3       1.000    0.207   0.207           -0.000      0.586
    131       H      3       1.000    0.206   0.206           -0.000      0.588
    132       H      3       1.000    0.208   0.208           -0.000      0.583
    133       H      3       1.000    0.203   0.203            0.000      0.594
    134       H      3       1.000    0.209   0.209            0.000      0.582
    135       H      3       1.000    0.211   0.211            0.000      0.577
    136       H      3       1.000    0.220   0.221           -0.001      0.558
    137       H      3       1.000    0.204   0.204           -0.000      0.591
    138       H      3       1.000    0.203   0.203           -0.000      0.593
    139       H      3       1.000    0.211   0.210            0.000      0.579
    140       H      3       1.000    0.211   0.211           -0.000      0.577
    141       H      3       1.000    0.212   0.212            0.000      0.575
    142       H      3       1.000    0.205   0.205            0.000      0.590
    143       H      3       1.000    0.220   0.220           -0.000      0.561
    144       H      3       1.000    0.212   0.212           -0.000      0.575
    145       H      3       1.000    0.210   0.210           -0.000      0.579
    146       H      3       1.000    0.201   0.201           -0.000      0.598
    147       H      3       1.000    0.204   0.204           -0.000      0.591
    148       H      3       1.000    0.209   0.208            0.000      0.583
    149       H      3       1.000    0.207   0.207           -0.000      0.587
    150       H      3       1.000    0.215   0.215           -0.000      0.569
    151       H      3       1.000    0.204   0.204           -0.000      0.591
    152       H      3       1.000    0.216   0.216            0.000      0.568
    153       H      3       1.000    0.213   0.214           -0.001      0.574
    154       H      3       1.000    0.206   0.206            0.000      0.589
    155       H      3       1.000    0.198   0.198           -0.000      0.605
    156       H      3       1.000    0.214   0.214            0.000      0.572
    157       H      3       1.000    0.203   0.203           -0.000      0.595
    158       H      3       1.000    0.213   0.213           -0.000      0.574
    159       H      3       1.000    0.213   0.213           -0.000      0.574
    160       H      3       1.000    0.204   0.204           -0.000      0.591
    161       H      3       1.000    0.219   0.219           -0.000      0.561
    162       H      3       1.000    0.211   0.211           -0.000      0.578
    163       H      3       1.000    0.218   0.218           -0.000      0.564
    164       H      3       1.000    0.217   0.217           -0.000      0.566
    165       H      3       1.000    0.216   0.216           -0.000      0.567
    166       H      3       1.000    0.209   0.209           -0.000      0.582
    167       H      3       1.000    0.212   0.212            0.000      0.575
    168       H      3       1.000    0.215   0.215           -0.000      0.570
    169       H      3       1.000    0.212   0.212           -0.000      0.577
    170       H      3       1.000    0.215   0.215           -0.000      0.569
    171       H      3       1.000    0.208   0.208           -0.000      0.584
    172       H      3       1.000    0.218   0.218           -0.000      0.563
    173       H      3       1.000    0.217   0.217           -0.000      0.565
    174       H      3       1.000    0.216   0.216           -0.000      0.568
    175       H      3       1.000    0.211   0.210            0.000      0.579
    176       H      3       1.000    0.222   0.222            0.000      0.557
    177       H      3       1.000    0.213   0.213           -0.000      0.574
    178       H      3       1.000    0.205   0.205           -0.000      0.590
    179       H      3       1.000    0.209   0.209            0.000      0.581
    180       H      3       1.000    0.208   0.208            0.000      0.584
    181       H      3       1.000    0.204   0.204           -0.000      0.592
    182       H      3       1.000    0.208   0.208           -0.000      0.583
    183       H      3       1.000    0.213   0.213            0.000      0.574
    184       H      3       1.000    0.217   0.216            0.001      0.567
    185       H      3       1.000    0.222   0.222           -0.000      0.557
    186       H      3       1.000    0.209   0.209            0.000      0.582
    187       H      3       1.000    0.204   0.204            0.000      0.592
    188       H      3       1.000    0.205   0.205            0.000      0.590
    189       H      3       1.000    0.205   0.205           -0.000      0.589
    190       H      3       1.000    0.214   0.214           -0.000      0.573
    191       H      3       1.000    0.214   0.214            0.000      0.572
    192       H      3       1.000    0.214   0.214           -0.000      0.571
    193       H      3       1.000    0.206   0.206            0.000      0.589
    194       H      3       1.000    0.204   0.204           -0.000      0.592
    195       H      3       1.000    0.217   0.217           -0.000      0.567
    196       H      3       1.000    0.205   0.205            0.000      0.589
    197       H      3       1.000    0.206   0.205            0.001      0.589
    198       H      3       1.000    0.209   0.209            0.000      0.582
    199       H      3       1.000    0.206   0.206            0.000      0.588
    200       H      3       1.000    0.213   0.213           -0.000      0.574
    201       H      3       1.000    0.209   0.209           -0.000      0.581
    202       H      3       1.000    0.210   0.210            0.000      0.580
    203       H      3       1.000    0.205   0.205           -0.000      0.590
    204       H      3       1.000    0.211   0.211           -0.000      0.579
    205       H      3       1.000    0.213   0.213           -0.000      0.573
    206       H      3       1.000    0.214   0.214           -0.000      0.571
    207       H      3       1.000    0.215   0.215           -0.000      0.570
    208       H      3       1.000    0.204   0.204           -0.000      0.592
    209       H      3       1.000    0.209   0.209           -0.000      0.581
    210       H      3       1.000    0.213   0.210            0.003      0.577
    211       H      3       1.000    0.204   0.204           -0.000      0.591
    212       H      3       1.000    0.207   0.207           -0.000      0.585
    213       H      3       1.000    0.209   0.209           -0.000      0.581
    214       H      3       1.000    0.209   0.209           -0.000      0.582
    215       H      3       1.000    0.207   0.207           -0.000      0.587
    216       H      3       1.000    0.215   0.215           -0.000      0.569
    217       H      3       1.000    0.212   0.212           -0.000      0.576
    218       H      3       1.000    0.203   0.203           -0.000      0.593
    219       H      3       1.000    0.208   0.208           -0.000      0.584
    220       H      3       1.000    0.215   0.215           -0.000      0.570
    221       H      3       1.000    0.214   0.210            0.004      0.576
    222       H      3       1.000    0.204   0.204           -0.000      0.593
    223       H      3       1.000    0.203   0.203            0.000      0.595
    224       H      3       1.000    0.205   0.206           -0.001      0.589
    225       H      3       1.000    0.215   0.215           -0.000      0.570
    226       H      3       1.000    0.204   0.204            0.000      0.591
    227       H      3       1.000    0.209   0.209           -0.000      0.583
    228       H      3       1.000    0.207   0.207           -0.000      0.587
    229       H      3       1.000    0.213   0.212            0.001      0.575
    230       H      3       1.000    0.204   0.204           -0.000      0.592
    231       H      3       1.000    0.221   0.221           -0.000      0.558
    232       H      3       1.000    0.222   0.219            0.003      0.558
    233       H      3       1.000    0.195   0.195           -0.000      0.611
    234       H      3       1.000    0.213   0.213            0.000      0.574
    235       H      3       1.000    0.200   0.199            0.001      0.601
    236       H      3       1.000    0.216   0.216           -0.000      0.569
    237       H      3       1.000    0.207   0.207            0.000      0.587
    238       H      3       1.000    0.209   0.209           -0.000      0.581
    239       H      3       1.000    0.199   0.199           -0.000      0.602
    240       H      3       1.000    0.206   0.206            0.000      0.588
    241       H      3       1.000    0.212   0.212            0.000      0.576
    242       H      3       1.000    0.213   0.213            0.000      0.573
    243       H      3       1.000    0.206   0.206           -0.000      0.587
    244       H      3       1.000    0.215   0.215           -0.000      0.571
    245       H      3       1.000    0.216   0.216            0.000      0.569
    246       H      3       1.000    0.214   0.214           -0.000      0.571
    247       H      3       1.000    0.215   0.215           -0.000      0.570
    248       H      3       1.000    0.213   0.213           -0.000      0.573
    249       H      3       1.000    0.205   0.205           -0.000      0.589
    250       H      3       1.000    0.203   0.203           -0.000      0.595
    251       H      3       1.000    0.209   0.209           -0.000      0.582
    252       H      3       1.000    0.215   0.215           -0.000      0.571
    253       H      3       1.000    0.199   0.199            0.000      0.602
    254       H      3       1.000    0.204   0.204           -0.000      0.592
    255       H      3       1.000    0.212   0.212            0.000      0.576
    256       H      3       1.000    0.211   0.211           -0.000      0.579
    257       H      3       1.000    0.212   0.212           -0.000      0.577
    258       H      3       1.000    0.218   0.218           -0.000      0.563
    259       H      3       1.000    0.218   0.218           -0.000      0.564
    260       H      3       1.000    0.202   0.202           -0.000      0.597
    261       H      3       1.000    0.212   0.212           -0.000      0.577
    262       H      3       1.000    0.209   0.209           -0.000      0.582
    263       H      3       1.000    0.208   0.208            0.000      0.583
    264       H      3       1.000    0.207   0.207            0.000      0.586
    265       H      3       1.000    0.218   0.218           -0.000      0.565
    266       H      3       1.000    0.201   0.200            0.001      0.599
    267       H      3       1.000    0.214   0.213            0.000      0.573
    268       H      3       1.000    0.206   0.206           -0.000      0.587
    269       H      3       1.000    0.220   0.220           -0.000      0.559
    270       H      3       1.000    0.204   0.204           -0.000      0.591
    271       H      3       1.000    0.202   0.202            0.000      0.595
    272       H      3       1.000    0.212   0.212           -0.000      0.576
    273       H      3       1.000    0.217   0.217           -0.000      0.567
    274       H      3       1.000    0.204   0.204            0.000      0.593
    275       H      3       1.000    0.202   0.202           -0.000      0.595
    276       H      3       1.000    0.207   0.207           -0.000      0.587
    277       H      3       1.000    0.212   0.212           -0.000      0.576
    278       H      3       1.000    0.219   0.219           -0.000      0.562
    279       H      3       1.000    0.201   0.201           -0.000      0.599
    280       H      3       1.000    0.215   0.215           -0.000      0.570
    281       H      3       1.000    0.203   0.203           -0.000      0.595
    282       H      3       1.000    0.217   0.217           -0.000      0.567
    283       H      3       1.000    0.212   0.212           -0.000      0.575
    284       H      3       1.000    0.206   0.206           -0.000      0.587
    285       H      3       1.000    0.215   0.215            0.000      0.571
    286       H      3       1.000    0.220   0.220           -0.000      0.561
    287       H      3       1.000    0.214   0.214            0.000      0.573
    288       H      3       1.000    0.213   0.213            0.000      0.573
    289       H      3       1.000    0.211   0.211            0.000      0.578
    290       H      3       1.000    0.209   0.209            0.000      0.582
    291       H      3       1.000    0.206   0.205            0.001      0.589
    292       H      3       1.000    0.202   0.199            0.002      0.599
    293       H      3       1.000    0.206   0.206           -0.000      0.588
    294       H      3       1.000    0.192   0.192           -0.000      0.617
    295       H      3       1.000    0.208   0.207            0.000      0.585
    296       H      3       1.000    0.214   0.212            0.002      0.574
    297       H      3       1.000    0.206   0.210           -0.003      0.584
    298       H      3       1.000    0.201   0.200            0.000      0.599
    299       H      3       1.000    0.225   0.224            0.000      0.551
    300       H      3       1.000    0.200   0.200            0.000      0.600
    301       H      3       1.000    0.203   0.203           -0.000      0.593
    302       H      3       1.000    0.205   0.205           -0.000      0.590
    303       H      3       1.000    0.207   0.207           -0.000      0.587
    304       H      3       1.000    0.217   0.217           -0.000      0.566
    305       H      3       1.000    0.210   0.210           -0.000      0.580
    306       H      3       1.000    0.216   0.216            0.000      0.567
    307       H      3       1.000    0.200   0.200           -0.000      0.600
    308       H      3       1.000    0.215   0.214            0.001      0.571
    309       H      3       1.000    0.201   0.201            0.000      0.597
    310       H      3       1.000    0.213   0.213           -0.000      0.574
    311       H      3       1.000    0.202   0.202           -0.000      0.596
    312       H      3       1.000    0.204   0.204           -0.000      0.592
    313       H      3       1.000    0.213   0.213           -0.000      0.574
    314       H      3       1.000    0.211   0.211           -0.000      0.579
    315       H      3       1.000    0.201   0.201           -0.000      0.597
    316       H      3       1.000    0.213   0.213            0.000      0.574
    317       H      3       1.000    0.225   0.225            0.000      0.549
    318       H      3       1.000    0.215   0.215           -0.000      0.570
    319       H      3       1.000    0.203   0.204           -0.000      0.593
    320       H      3       1.000    0.213   0.213           -0.000      0.574
    321       H      3       1.000    0.220   0.220           -0.000      0.559
    322       H      3       1.000    0.220   0.220           -0.000      0.559
    323       H      3       1.000    0.211   0.211            0.000      0.579
    324       H      3       1.000    0.204   0.204           -0.000      0.592
    325       H      3       1.000    0.206   0.206            0.000      0.587
    326       H      3       1.000    0.217   0.217           -0.000      0.566
    327       H      3       1.000    0.199   0.200           -0.000      0.601
    328       H      3       1.000    0.208   0.208           -0.000      0.585
    329       H      3       1.000    0.210   0.211           -0.001      0.579
    330       H      3       1.000    0.219   0.221           -0.002      0.560
    331       H      3       1.000    0.209   0.209           -0.000      0.581
    332       H      3       1.000    0.203   0.198            0.004      0.599
    333       H      3       1.000    0.198   0.198           -0.000      0.604
    334       H      3       1.000    0.223   0.223           -0.000      0.553
    335       H      3       1.000    0.215   0.215            0.000      0.571
    336       H      3       1.000    0.208   0.208            0.000      0.585
    337       H      3       1.000    0.189   0.189            0.000      0.621
    338       H      3       1.000    0.212   0.212           -0.000      0.575
    339       H      3       1.000    0.205   0.204            0.000      0.591
    340       H      3       1.000    0.209   0.209           -0.000      0.582
    341       H      3       1.000    0.203   0.202            0.001      0.595
    342       H      3       1.000    0.213   0.210            0.003      0.577
    343       H      3       1.000    0.209   0.209           -0.000      0.583
    344       H      3       1.000    0.205   0.206           -0.001      0.589
    345       H      3       1.000    0.205   0.202            0.004      0.593
    346       H      3       1.000    0.202   0.202           -0.000      0.596
    347       H      3       1.000    0.188   0.188            0.000      0.625
    348       H      3       1.000    0.198   0.198           -0.000      0.604
    349       H      3       1.000    0.213   0.213           -0.000      0.575
    350       H      3       1.000    0.214   0.214            0.000      0.573
    351       H      3       1.000    0.210   0.210           -0.000      0.580
    352       H      3       1.000    0.216   0.216            0.000      0.568
    353       H      3       1.000    0.207   0.207           -0.000      0.587
    354       H      3       1.000    0.206   0.206            0.000      0.588
    355       H      3       1.000    0.204   0.204            0.000      0.591
    356       H      3       1.000    0.210   0.210           -0.000      0.579
    357       H      3       1.000    0.212   0.212           -0.000      0.576
    358       H      3       1.000    0.205   0.205            0.000      0.590
    359       H      3       1.000    0.219   0.219            0.000      0.563
    360       H      3       1.000    0.209   0.209           -0.000      0.581
    361       H      3       1.000    0.214   0.214           -0.000      0.572
    362       H      3       1.000    0.214   0.214           -0.000      0.572
    363       H      3       1.000    0.211   0.212           -0.001      0.576
    364       H      3       1.000    0.214   0.214           -0.000      0.573
    365       H      3       1.000    0.213   0.213           -0.000      0.573
    366       H      3       1.000    0.210   0.211           -0.000      0.579
    367       H      3       1.000    0.206   0.206           -0.000      0.589
    368       H      3       1.000    0.217   0.217           -0.000      0.567
    369       H      3       1.000    0.212   0.212            0.000      0.577
    370       H      3       1.000    0.209   0.209           -0.000      0.582
    371       H      3       1.000    0.214   0.214           -0.000      0.572
    372       H      3       1.000    0.204   0.205           -0.001      0.591
    373       H      3       1.000    0.217   0.217           -0.000      0.565
    374       H      3       1.000    0.204   0.204           -0.000      0.591
    375       O      4       6.000    2.686   2.680            0.006      0.634
    376       O      4       6.000    3.571   3.571            0.000     -1.142
    377       O      4       6.000    2.693   2.648            0.045      0.660
    378       O      4       6.000    2.691   2.715           -0.024      0.594
    379       O      4       6.000    2.691   2.663            0.029      0.646
    380       O      4       6.000    3.587   3.587           -0.000     -1.174
    381       O      4       6.000    2.700   2.718           -0.018      0.583
    382       O      4       6.000    2.699   2.685            0.013      0.616
    383       O      4       6.000    3.583   3.583            0.000     -1.166
    384       O      4       6.000    2.682   2.686           -0.004      0.633
    385       O      4       6.000    3.580   3.580           -0.000     -1.160
    386       O      4       6.000    2.708   2.698            0.010      0.594
    387       O      4       6.000    2.746   2.714            0.033      0.540
    388       O      4       6.000    2.735   2.702            0.033      0.563
    389       O      4       6.000    2.644   2.656           -0.012      0.700
    390       O      4       6.000    3.588   3.588            0.000     -1.177
    391       O      4       6.000    2.677   2.667            0.011      0.656
    392       O      4       6.000    2.641   2.671           -0.030      0.688
    393       O      4       6.000    3.596   3.596           -0.000     -1.192
    394       O      4       6.000    3.578   3.578           -0.000     -1.156
    395       O      4       6.000    3.581   3.581            0.000     -1.162
    396       O      4       6.000    2.730   2.694            0.036      0.576
    397       O      4       6.000    3.580   3.579            0.001     -1.158
    398       O      4       6.000    2.806   2.736            0.070      0.458
    399       O      4       6.000    2.709   2.644            0.065      0.647
    400       O      4       6.000    3.583   3.583           -0.000     -1.166
    401       O      4       6.000    2.703   2.767           -0.064      0.529
    402       O      4       6.000    2.733   2.721            0.012      0.546
    403       O      4       6.000    3.590   3.590            0.000     -1.180
    404       O      4       6.000    2.675   2.760           -0.086      0.565
    405       O      4       6.000    2.652   2.728           -0.076      0.620
    406       O      4       6.000    3.580   3.580           -0.000     -1.160
    407       O      4       6.000    2.655   2.705           -0.050      0.639
    408       O      4       6.000    2.643   2.727           -0.083      0.630
    409       O      4       6.000    3.588   3.588            0.000     -1.175
    410       O      4       6.000    2.698   2.702           -0.004      0.599
    411       O      4       6.000    2.750   2.733            0.017      0.518
    412       O      4       6.000    3.583   3.583            0.000     -1.165
    413       O      4       6.000    2.703   2.685            0.018      0.611
    414       O      4       6.000    2.683   2.710           -0.027      0.607
    415       O      4       6.000    3.586   3.586            0.000     -1.172
    416       O      4       6.000    2.685   2.684            0.001      0.631
    417       O      4       6.000    2.705   2.700            0.005      0.595
    418       O      4       6.000    3.583   3.583            0.000     -1.166
    419       O      4       6.000    2.709   2.685            0.024      0.606
    420       O      4       6.000    2.685   2.678            0.007      0.637
    421       O      4       6.000    2.702   2.682            0.020      0.615
    422       O      4       6.000    2.700   2.697            0.003      0.602
    423       O      4       6.000    2.693   2.709           -0.016      0.599
    424       O      4       6.000    3.575   3.575            0.000     -1.149
    425       O      4       6.000    2.691   2.690            0.000      0.619
    426       O      4       6.000    2.692   2.679            0.013      0.628
    427       O      4       6.000    2.744   2.753           -0.009      0.504
    428       O      4       6.000    2.653   2.633            0.020      0.713
    429       O      4       6.000    3.579   3.579           -0.000     -1.159
    430       O      4       6.000    2.694   2.662            0.032      0.645
    431       O      4       6.000    2.726   2.686            0.040      0.588
    432       O      4       6.000    3.587   3.587            0.000     -1.173
    433       O      4       6.000    2.762   2.704            0.058      0.533
    434       O      4       6.000    2.942   2.904            0.038      0.154
    435       O      4       6.000    3.602   3.602            0.000     -1.204
    436       O      4       6.000    2.901   2.882            0.019      0.216
    437       O      4       6.000    2.627   2.668           -0.041      0.706
    438       O      4       6.000    3.564   3.564            0.000     -1.129
    439       O      4       6.000    2.660   2.700           -0.040      0.640
    440       O      4       6.000    2.680   2.736           -0.056      0.584
    441       O      4       6.000    3.593   3.593           -0.000     -1.186
    442       O      4       6.000    2.719   2.754           -0.035      0.527
    443       O      4       6.000    2.705   2.736           -0.031      0.558
    444       O      4       6.000    3.587   3.587            0.000     -1.173
    445       O      4       6.000    2.713   2.758           -0.045      0.529
    446       O      4       6.000    2.937   2.940           -0.003      0.123
    447       O      4       6.000    3.588   3.588            0.000     -1.176
    448       O      4       6.000    2.912   2.921           -0.009      0.168
    449       O      4       6.000    2.844   2.824            0.020      0.332
    450       O      4       6.000    3.577   3.577           -0.000     -1.155
    451       O      4       6.000    2.784   2.729            0.055      0.487
    452       O      4       6.000    2.731   2.725            0.006      0.544
    453       O      4       6.000    3.603   3.603           -0.000     -1.205
    454       O      4       6.000    3.583   3.583            0.000     -1.166
    455       O      4       6.000    2.653   2.667           -0.015      0.680
    456       O      4       6.000    2.735   2.773           -0.038      0.492
    457       O      4       6.000    3.591   3.591           -0.000     -1.181
    458       O      4       6.000    3.583   3.583           -0.000     -1.167
    459       O      4       6.000    2.695   2.642            0.052      0.663
    460       O      4       6.000    2.719   2.702            0.017      0.579
    461       O      4       6.000    3.591   3.591           -0.000     -1.182
    462       O      4       6.000    2.941   2.938            0.004      0.121
    463       O      4       6.000    2.652   2.662           -0.010      0.687
    464       O      4       6.000    3.593   3.596           -0.002     -1.189
    465       O      4       6.000    2.694   2.662            0.032      0.644
    466       O      4       6.000    2.684   2.661            0.023      0.655
    467       O      4       6.000    3.569   3.569            0.000     -1.139
    468       O      4       6.000    2.717   2.691            0.027      0.592
    469       O      4       6.000    2.693   2.713           -0.020      0.594
    470       O      4       6.000    3.581   3.581            0.000     -1.162
    471       O      4       6.000    2.674   2.671            0.003      0.655
    472       O      4       6.000    2.669   2.658            0.011      0.674
    473       O      4       6.000    3.576   3.576            0.000     -1.153
    474       O      4       6.000    2.651   2.632            0.018      0.717
    475       O      4       6.000    2.670   2.656            0.013      0.674
    476       O      4       6.000    3.580   3.580            0.000     -1.160
    477       O      4       6.000    2.724   2.739           -0.016      0.537
    478       O      4       6.000    2.717   2.735           -0.017      0.548
    479       O      4       6.000    3.367   3.342            0.025     -0.709
    480       O      4       6.000    2.710   2.752           -0.042      0.538
    481       O      4       6.000    2.645   2.649           -0.004      0.707
    482       O      4       6.000    3.558   3.558            0.000     -1.115
    483       O      4       6.000    2.726   2.735           -0.009      0.538
    484       O      4       6.000    2.668   2.684           -0.016      0.648
    485       O      4       6.000    2.676   2.701           -0.025      0.624
    486       O      4       6.000    3.573   3.573            0.000     -1.146
    487       O      4       6.000    3.556   3.556            0.000     -1.113
    488       O      4       6.000    2.920   2.905            0.016      0.175
    489       O      4       6.000    3.570   3.571           -0.000     -1.141
    490       O      4       6.000    3.365   3.345            0.019     -0.710
    491       O      4       6.000    3.565   3.565            0.000     -1.130
    492       O      4       6.000    3.579   3.579            0.000     -1.157
    493       O      4       6.000    3.611   3.611           -0.000     -1.221
    494       O      4       6.000    3.390   3.419           -0.029     -0.808
    495       O      4       6.000    3.571   3.570            0.000     -1.141
    496       O      4       6.000    3.570   3.571           -0.000     -1.141
    497       O      4       6.000    3.274   3.308           -0.034     -0.583
    498       O      4       6.000    3.583   3.583            0.000     -1.166
    499       O      4       6.000    3.583   3.583            0.000     -1.166
    500       O      4       6.000    3.579   3.579            0.000     -1.157
    501       O      4       6.000    3.572   3.571            0.000     -1.143
    502       O      4       6.000    3.589   3.589           -0.000     -1.179
    503       O      4       6.000    3.573   3.573            0.000     -1.146
    504       O      4       6.000    3.371   3.394           -0.023     -0.765
    505       O      4       6.000    3.562   3.562            0.000     -1.124
    506       O      4       6.000    3.579   3.580           -0.001     -1.159
    507       O      4       6.000    3.590   3.590            0.000     -1.180
    508       O      4       6.000    3.588   3.588            0.000     -1.175
    509       O      4       6.000    3.373   3.345            0.028     -0.719
    510       O      4       6.000    3.567   3.567           -0.000     -1.134
    511       O      4       6.000    3.373   3.347            0.026     -0.719
    512       O      4       6.000    3.592   3.592            0.000     -1.184
    513       O      4       6.000    3.369   3.416           -0.047     -0.786
    514       O      4       6.000    3.413   3.392            0.020     -0.805
    515       O      4       6.000    3.569   3.569            0.000     -1.137
    516       O      4       6.000    3.566   3.566            0.000     -1.131
    517       O      4       6.000    3.583   3.581            0.002     -1.163
    518       O      4       6.000    3.372   3.348            0.024     -0.720
    519       O      4       6.000    3.565   3.565            0.000     -1.130
    520       O      4       6.000    3.585   3.585            0.000     -1.171
    521       O      4       6.000    3.408   3.434           -0.026     -0.843
    522       O      4       6.000    3.438   3.454           -0.016     -0.892
    523       O      4       6.000    3.350   3.315            0.036     -0.665
    524       O      4       6.000    3.586   3.586            0.000     -1.173
    525       O      4       6.000    3.324   3.347           -0.023     -0.671
    526       O      4       6.000    3.587   3.587           -0.000     -1.174
    527       O      4       6.000    3.584   3.584            0.000     -1.168
    528       O      4       6.000    3.576   3.576            0.000     -1.152
    529       O      4       6.000    3.443   3.461           -0.018     -0.904
    530       O      4       6.000    3.439   3.404            0.035     -0.843
    531       O      4       6.000    3.576   3.576           -0.000     -1.152
    532       O      4       6.000    3.584   3.584           -0.000     -1.168
    533       O      4       6.000    3.368   3.393           -0.025     -0.760
    534       O      4       6.000    3.568   3.568           -0.000     -1.137
    535       O      4       6.000    3.579   3.579            0.000     -1.157
    536       O      4       6.000    3.367   3.345            0.022     -0.712
    537       O      4       6.000    3.605   3.605           -0.000     -1.210
    538       O      4       6.000    3.585   3.585           -0.000     -1.169
    539       O      4       6.000    3.561   3.562           -0.001     -1.123
    540       O      4       6.000    3.356   3.308            0.048     -0.664
    541       O      4       6.000    3.600   3.600           -0.000     -1.200
    542       O      4       6.000    3.584   3.584            0.000     -1.168
    543       O      4       6.000    3.597   3.597            0.000     -1.194
    544       O      4       6.000    3.584   3.583            0.002     -1.167
    545       O      4       6.000    3.460   3.447            0.013     -0.907
    546       O      4       6.000    3.572   3.572            0.000     -1.145
    547       O      4       6.000    3.585   3.584            0.000     -1.169
    548       O      4       6.000    3.453   3.428            0.025     -0.881
    549       O      4       6.000    3.571   3.571            0.000     -1.141
    550       O      4       6.000    3.586   3.586            0.000     -1.173
    551       O      4       6.000    3.574   3.574            0.000     -1.149
    552       O      4       6.000    3.411   3.445           -0.034     -0.856
    553       O      4       6.000    3.584   3.584            0.000     -1.168
    554       O      4       6.000    3.565   3.565            0.000     -1.131
    555       O      4       6.000    3.362   3.388           -0.026     -0.751
    556       O      4       6.000    3.578   3.578            0.000     -1.156
    557       O      4       6.000    3.581   3.581            0.000     -1.163
    558       O      4       6.000    3.595   3.595           -0.000     -1.190
    559       O      4       6.000    3.427   3.440           -0.014     -0.867
    560       O      4       6.000    3.458   3.419            0.039     -0.876
    561       O      4       6.000    3.575   3.575            0.000     -1.151
    562       O      4       6.000    3.569   3.569            0.000     -1.138
    563       O      4       6.000    3.435   3.465           -0.030     -0.901
    564       O      4       6.000    3.586   3.586            0.000     -1.173
    565       O      4       6.000    2.958   2.940            0.018      0.103
    566       O      4       6.000    2.707   2.786           -0.079      0.507
    567       O      4       6.000    3.581   3.581            0.000     -1.163
    568       O      4       6.000    2.695   2.772           -0.076      0.533
    569       O      4       6.000    2.716   2.745           -0.029      0.539
    570       O      4       6.000    3.576   3.576            0.000     -1.153
    571       O      4       6.000    3.565   3.565            0.000     -1.131
    572       O      4       6.000    2.896   2.900           -0.004      0.204
    573       O      4       6.000    3.357   3.323            0.034     -0.681
    574       O      4       6.000    3.581   3.581            0.000     -1.161
    575       O      4       6.000    3.579   3.579            0.000     -1.158
    576       O      4       6.000    3.575   3.575           -0.000     -1.150
    577       O      4       6.000    3.336   3.301            0.035     -0.638
    578       O      4       6.000    3.571   3.571           -0.000     -1.142
    579       O      4       6.000    3.573   3.573            0.000     -1.145
    580       O      4       6.000    3.585   3.586           -0.001     -1.171
    581       O      4       6.000    3.341   3.388           -0.047     -0.729
    582       O      4       6.000    3.566   3.566           -0.000     -1.132
    583       O      4       6.000    3.568   3.568            0.000     -1.136
    584       O      4       6.000    3.345   3.367           -0.022     -0.712
    585       O      4       6.000    3.584   3.582            0.002     -1.166
    586       O      4       6.000    3.587   3.587           -0.000     -1.174
    587       O      4       6.000    3.576   3.576           -0.000     -1.152
    588       O      4       6.000    3.370   3.389           -0.020     -0.759
    589       O      4       6.000    3.585   3.585            0.000     -1.170
    590       O      4       6.000    3.569   3.568            0.001     -1.138
    591       O      4       6.000    3.596   3.596            0.000     -1.193
    592       O      4       6.000    3.569   3.569           -0.000     -1.139
    593       O      4       6.000    3.576   3.576           -0.000     -1.152
    594       O      4       6.000    3.580   3.580           -0.000     -1.159
    595       O      4       6.000    3.588   3.588            0.000     -1.176
    596       O      4       6.000    3.579   3.578            0.001     -1.158
    597       O      4       6.000    3.573   3.573            0.000     -1.146
    598       O      4       6.000    3.584   3.584           -0.000     -1.169
    599       O      4       6.000    3.427   3.411            0.016     -0.838
    600       O      4       6.000    3.572   3.572            0.000     -1.145
    601       O      4       6.000    3.596   3.596            0.000     -1.192

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):           -15448.290171380498577


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Co         -0.01209739     0.02329706    -0.00139995
      2      1      Co          0.00058997    -0.01046950    -0.01225585
      3      1      Co          0.00874089     0.00868471    -0.01001743
      4      1      Co         -0.00079996     0.01455080     0.00907520
      5      1      Co          0.01304692    -0.02415879    -0.00887852
      6      1      Co          0.01493658    -0.00968183     0.00798462
      7      1      Co         -0.01601667    -0.02918933     0.00921861
      8      1      Co         -0.00963315    -0.00927508     0.02467558
      9      1      Co          0.00075943    -0.00310075     0.02126018
     10      1      Co         -0.01344698     0.01962823     0.03051750
     11      1      Co         -0.02627514     0.02383206     0.01861339
     12      1      Co          0.00335358     0.01118255     0.00759352
     13      1      Co          0.00912592    -0.00338094    -0.01794624
     14      1      Co         -0.00948579     0.01416074     0.00640150
     15      1      Co         -0.00641466    -0.00059554     0.01598155
     16      1      Co         -0.00662121    -0.00404380     0.01797931
     17      1      Co          0.00648343    -0.02479070     0.01787707
     18      1      Co          0.01269134    -0.00592106     0.02913460
     19      1      Co         -0.00802321     0.02186000     0.01612462
     20      1      Co          0.01083295     0.04573807     0.00922379
     21      1      Co          0.00175842     0.02873030    -0.01314620
     22      1      Co          0.02198201    -0.01479060     0.01411016
     23      1      Co          0.00996377    -0.00808901    -0.00316822
     24      1      Co         -0.02850401    -0.03819838     0.00658415
     25      1      Co         -0.02784412    -0.01027094     0.00660645
     26      1      Co         -0.00312008    -0.00549961     0.00244164
     27      1      Co          0.02263475     0.00519973     0.01231561
     28      1      Co          0.01268859    -0.00076964    -0.00697894
     29      1      Co         -0.00952213     0.00263820     0.00362003
     30      1      Co         -0.00454340    -0.00528964    -0.01426451
     31      1      Co          0.00580967     0.01129661     0.00620980
     32      1      Co         -0.00179692     0.00646995     0.01217323
     33      1      Co          0.00469392    -0.00168664     0.01811377
     34      1      Co         -0.00350852     0.00415998    -0.00973434
     35      1      Co          0.01116611    -0.01097139     0.00213354
     36      1      Co          0.01439335    -0.00767105     0.00099925
     37      1      Co         -0.00578385     0.00242543     0.00873336
     38      1      Co          0.00047014     0.01455188     0.00540024
     39      1      Co          0.00020458     0.01125665    -0.01638097
     40      1      Co         -0.00907827    -0.01625558     0.00329992
     41      2      Co         -0.00802739    -0.01200008    -0.00435224
     42      2      Co         -0.01159900     0.01751156    -0.00558970
     43      2      Co          0.00355267     0.00506294    -0.00123016
     44      2      Co          0.00619284     0.00350729     0.01309722
     45      2      Co         -0.04693089     0.02263392     0.01894463
     46      2      Co          0.01895652     0.00655388     0.01867194
     47      2      Co          0.00542070     0.00130301     0.01245836
     48      2      Co          0.00857808     0.03693860     0.00480091
     49      2      Co         -0.00387951     0.01577294     0.00054414
     50      2      Co          0.00211068    -0.00793895    -0.00121636
     51      2      Co          0.01714205    -0.00380892     0.01556998
     52      2      Co         -0.01689701     0.00279082     0.01849436
     53      2      Co          0.02217306     0.02568059     0.01126645
     54      2      Co         -0.00889492    -0.01900368    -0.00235050
     55      2      Co          0.00192568    -0.00895839    -0.00091136
     56      2      Co         -0.00547272    -0.01399698     0.00999037
     57      2      Co          0.00531766    -0.00635766     0.00138579
     58      2      Co         -0.01253537    -0.00558985     0.00389695
     59      2      Co         -0.01316423     0.00335017    -0.00490821
     60      2      Co         -0.00978765     0.01788470     0.01173346
     61      2      Co         -0.00485687    -0.01396210    -0.01705015
     62      2      Co         -0.01323963     0.00672018     0.00317247
     63      2      Co          0.00973164     0.01613788     0.00538928
     64      2      Co          0.00526773    -0.00117238     0.02052945
     65      2      Co          0.00077558    -0.01542821     0.02372056
     66      2      Co         -0.01282325    -0.00104999    -0.00386609
     67      2      Co         -0.00276367    -0.00866811     0.02199457
     68      2      Co         -0.01307553    -0.00611264    -0.01517892
     69      2      Co          0.01616680    -0.01802187    -0.00800935
     70      2      Co          0.01327344    -0.00198122    -0.01101233
     71      2      Co          0.01129043     0.03036084     0.00406871
     72      2      Co          0.00587970     0.01380554    -0.00249963
     73      2      Co          0.00700537    -0.01515816     0.02522492
     74      2      Co          0.00453421     0.01217471    -0.01328701
     75      2      Co         -0.00097239     0.00605170     0.01327451
     76      2      Co         -0.02487191     0.02513244     0.01834017
     77      2      Co          0.00598404     0.02498436     0.00952284
     78      2      Co         -0.00935352     0.00463948    -0.01900427
     79      2      Co         -0.01155237    -0.02478322     0.00763452
     80      2      Co         -0.03362740     0.01127949     0.04079274
     81      3      H          -0.01622598     0.00743765     0.01264814
     82      3      H          -0.00813626    -0.00125789    -0.00956754
     83      3      H          -0.00344207    -0.00580103     0.00636577
     84      3      H          -0.00675745     0.00925192     0.00903723
     85      3      H          -0.01242079     0.00589739     0.00024355
     86      3      H           0.03724086     0.02495155     0.06516609
     87      3      H           0.04463742    -0.04758929     0.01475805
     88      3      H           0.00200030     0.00131912     0.00638851
     89      3      H           0.00476810    -0.00688284    -0.00390376
     90      3      H          -0.01075459     0.01163657     0.00326491
     91      3      H           0.02159607     0.01699540     0.00692562
     92      3      H          -0.00586888    -0.02540054    -0.00902678
     93      3      H           0.00740840     0.00414647    -0.00515137
     94      3      H          -0.00251092    -0.01007872     0.04127280
     95      3      H          -0.02862921     0.00258596    -0.01406684
     96      3      H           0.02617259     0.01621609     0.00835868
     97      3      H          -0.01331834     0.00428769    -0.01035773
     98      3      H          -0.00266919    -0.01970198    -0.00010172
     99      3      H           0.01967377     0.00292314    -0.00107822
    100      3      H           0.00461562    -0.00430007     0.01488647
    101      3      H          -0.00299452    -0.02867852    -0.01146875
    102      3      H           0.01778735    -0.01178908     0.00045129
    103      3      H           0.00472777    -0.00211653    -0.00062083
    104      3      H          -0.00327982     0.02601371     0.01128261
    105      3      H           0.00024779     0.02047982     0.00411419
    106      3      H           0.00657268     0.04247342    -0.00709038
    107      3      H           0.00379368    -0.02744548    -0.02331351
    108      3      H          -0.02197755     0.00313738    -0.00490247
    109      3      H           0.01516334    -0.00654635     0.01200276
    110      3      H           0.00770582     0.00937483     0.00491975
    111      3      H           0.00633218    -0.01399250     0.01317309
    112      3      H          -0.02106633     0.01645843    -0.03089456
    113      3      H          -0.00301279     0.00723616     0.00528943
    114      3      H          -0.00878858    -0.00301530     0.01243445
    115      3      H           0.00936903     0.01121800     0.00532553
    116      3      H           0.00712439     0.00033230     0.03383904
    117      3      H           0.00197148    -0.01472333     0.00815650
    118      3      H           0.00236562     0.00621814    -0.00155064
    119      3      H          -0.02038890    -0.00281815    -0.00802364
    120      3      H           0.01306995    -0.01051837     0.00129313
    121      3      H           0.00187651     0.01631976    -0.00602609
    122      3      H           0.00159624    -0.01464702    -0.00027408
    123      3      H           0.02011418     0.00217593    -0.00379683
    124      3      H           0.01384735     0.00536976     0.00924592
    125      3      H           0.01559252    -0.00702028     0.02236539
    126      3      H           0.00039573    -0.00254393     0.00308219
    127      3      H           0.00502011     0.00602804     0.01632539
    128      3      H           0.02509922     0.00711014     0.01445822
    129      3      H          -0.00607606     0.00735333     0.00402461
    130      3      H           0.01588100    -0.02157138    -0.00911462
    131      3      H          -0.00199534     0.01064959     0.00815253
    132      3      H          -0.02294768    -0.00464258    -0.00167293
    133      3      H          -0.02726301    -0.00835703    -0.00794506
    134      3      H          -0.00545839    -0.01020021    -0.00434749
    135      3      H           0.02482276     0.02121999     0.02572219
    136      3      H           0.02119913     0.01001798     0.01585322
    137      3      H          -0.00659991    -0.01269508     0.00459052
    138      3      H           0.01593113     0.04203802     0.01072174
    139      3      H          -0.01097095     0.00408716     0.00454373
    140      3      H           0.00842230    -0.00428689     0.01308269
    141      3      H           0.00838931     0.00301063     0.01284786
    142      3      H           0.00555706     0.00337985     0.01428015
    143      3      H          -0.01583149    -0.01866653    -0.00165770
    144      3      H          -0.01051297     0.00999559    -0.01322684
    145      3      H          -0.00959110    -0.00784448     0.00329582
    146      3      H           0.00852700     0.00142829    -0.00292740
    147      3      H          -0.02147047    -0.01088092    -0.00262764
    148      3      H           0.00235502     0.00742123    -0.02163925
    149      3      H           0.01002423    -0.00231825    -0.00143042
    150      3      H          -0.00893852     0.01564614    -0.00870177
    151      3      H           0.00750332    -0.01112838    -0.01303951
    152      3      H          -0.00318480     0.00297305    -0.00442694
    153      3      H          -0.01168594    -0.00669758     0.00459952
    154      3      H           0.00081343     0.00506662     0.00270615
    155      3      H           0.00964363    -0.02398727    -0.00429195
    156      3      H           0.00161615     0.00892666     0.00306303
    157      3      H          -0.01315693     0.01124298    -0.00454844
    158      3      H           0.00572030    -0.03339069    -0.03482685
    159      3      H           0.05605389     0.00510377     0.00425158
    160      3      H          -0.00466219     0.00706245    -0.02153656
    161      3      H          -0.00772593     0.00522709     0.00148974
    162      3      H          -0.01345779    -0.00298620     0.00540562
    163      3      H           0.02127296    -0.01044270     0.02407565
    164      3      H           0.01033182     0.00102565     0.00686334
    165      3      H           0.04439778    -0.01936312    -0.01872564
    166      3      H           0.00451382     0.02201761    -0.01025142
    167      3      H           0.02452104     0.00599485    -0.00002956
    168      3      H          -0.00301359    -0.00505892     0.01492347
    169      3      H          -0.00133482     0.00225596     0.00382831
    170      3      H          -0.01232897    -0.00967878     0.00337574
    171      3      H           0.00273506    -0.00319644    -0.01854815
    172      3      H          -0.01695547    -0.00765453     0.00087358
    173      3      H          -0.00180094    -0.00150171     0.02498245
    174      3      H           0.00635115    -0.00354644    -0.00524096
    175      3      H          -0.01954113     0.02548975     0.00500050
    176      3      H           0.01259637     0.02472631     0.03170350
    177      3      H           0.00189032    -0.00054002    -0.01322798
    178      3      H           0.00173490    -0.00428249    -0.00180822
    179      3      H          -0.02108188     0.03224719     0.01612272
    180      3      H           0.00645946    -0.00221656    -0.00376794
    181      3      H           0.00435841    -0.00390178    -0.00772735
    182      3      H           0.00148201     0.01395803    -0.01099126
    183      3      H          -0.02266861     0.01207884     0.00780892
    184      3      H          -0.00948833    -0.00396934    -0.00056868
    185      3      H           0.06453162    -0.00064622    -0.04115038
    186      3      H          -0.00474955    -0.00875082    -0.01177193
    187      3      H          -0.00023287    -0.02386016    -0.01673514
    188      3      H          -0.00281929     0.00663145     0.00935744
    189      3      H          -0.00783068    -0.01352758     0.00315883
    190      3      H           0.00385623    -0.00204146     0.01026687
    191      3      H          -0.00081139     0.01180844    -0.00475490
    192      3      H          -0.00156212     0.00185323     0.00289089
    193      3      H           0.00514835     0.00742951    -0.01922752
    194      3      H          -0.02869544     0.00925412    -0.01031130
    195      3      H           0.00580934    -0.04313626    -0.00408719
    196      3      H           0.00926733    -0.00908741     0.00513815
    197      3      H           0.00500936     0.00385401     0.02177661
    198      3      H           0.00274569    -0.00074478     0.00579402
    199      3      H          -0.00917993    -0.00514940    -0.01505739
    200      3      H           0.00099567    -0.00682061    -0.00195141
    201      3      H          -0.00643337    -0.00490914    -0.00148698
    202      3      H           0.04196420    -0.02283237    -0.01652551
    203      3      H           0.02421831     0.00534324    -0.02027565
    204      3      H           0.00739202    -0.00006976     0.00516925
    205      3      H          -0.00235542     0.02918427    -0.00503766
    206      3      H          -0.04502842    -0.01040844     0.01268264
    207      3      H           0.00870119     0.01106002     0.00115642
    208      3      H          -0.00443646    -0.00509856     0.00546299
    209      3      H          -0.00690945    -0.00570833     0.01805250
    210      3      H           0.00179604    -0.01860945    -0.03685626
    211      3      H          -0.00083179    -0.01799973     0.00583374
    212      3      H           0.00020874     0.01672950    -0.00062218
    213      3      H           0.01239938    -0.00445763    -0.01014244
    214      3      H           0.00411953    -0.02144947    -0.01387922
    215      3      H           0.01597982     0.01123632    -0.00501121
    216      3      H           0.02104831     0.00170634    -0.02018771
    217      3      H          -0.01177706     0.00392848    -0.00686503
    218      3      H          -0.00619914    -0.01086239     0.00021599
    219      3      H          -0.01010769    -0.01287671     0.01145344
    220      3      H           0.01190411    -0.00881487     0.00122137
    221      3      H          -0.00194247     0.00296232     0.01761759
    222      3      H           0.00014447    -0.00107432    -0.00252363
    223      3      H          -0.00304011    -0.00197633    -0.00013284
    224      3      H          -0.00502224     0.00682344    -0.03636498
    225      3      H           0.00637394     0.00255347    -0.00341806
    226      3      H          -0.03027463     0.00409958     0.01257493
    227      3      H           0.00576183     0.03124691     0.01003840
    228      3      H          -0.00539587     0.02448651     0.01247878
    229      3      H           0.00675248     0.01195032    -0.01774644
    230      3      H           0.00702301    -0.01005890    -0.00523136
    231      3      H           0.01344852    -0.01095785     0.01907931
    232      3      H          -0.00801879     0.01303407    -0.00359945
    233      3      H          -0.02406707    -0.00592495    -0.00165642
    234      3      H           0.01744084     0.00323847     0.00305737
    235      3      H          -0.01322537     0.00978347    -0.00639461
    236      3      H           0.04418147    -0.00641545     0.01174515
    237      3      H          -0.01776442     0.01313777     0.00429112
    238      3      H           0.01181531     0.00809364    -0.00754271
    239      3      H           0.00563855     0.01362864    -0.03393478
    240      3      H          -0.02674201     0.02943472     0.00941358
    241      3      H          -0.03355517    -0.00548721     0.01084169
    242      3      H          -0.02237267    -0.02839182    -0.00741969
    243      3      H           0.00343012     0.00251725     0.00381770
    244      3      H           0.00887736    -0.01350379     0.00091327
    245      3      H           0.01957657     0.00095778     0.01608645
    246      3      H           0.00173496    -0.00711901    -0.00051177
    247      3      H          -0.04098705    -0.01638478    -0.03645725
    248      3      H          -0.01432092     0.01270709     0.01609039
    249      3      H          -0.00335642     0.00384318    -0.01210097
    250      3      H          -0.01563698    -0.00510846     0.01186565
    251      3      H           0.00098686    -0.00832563    -0.01730431
    252      3      H           0.00949944     0.02015712    -0.03685697
    253      3      H          -0.01340167    -0.01223224    -0.00048580
    254      3      H           0.00457813     0.02103144    -0.03812461
    255      3      H           0.00115126     0.01227290    -0.02372178
    256      3      H           0.00175475     0.00164714    -0.00823369
    257      3      H          -0.00072369    -0.00775384    -0.00715458
    258      3      H           0.00370619    -0.01737113    -0.01291952
    259      3      H           0.01920801    -0.01268397     0.00586025
    260      3      H          -0.01740528    -0.01343302    -0.01486014
    261      3      H          -0.00067079     0.00335713     0.00373543
    262      3      H          -0.00420639    -0.00324082     0.01608811
    263      3      H          -0.00260604    -0.00654626    -0.00305437
    264      3      H          -0.00396619    -0.00068450    -0.00992762
    265      3      H           0.00426310    -0.00723125     0.00540138
    266      3      H           0.03432419     0.01076264     0.00467980
    267      3      H           0.02450790    -0.00578917     0.00791369
    268      3      H          -0.00504061     0.00045987    -0.00273126
    269      3      H          -0.00591230     0.02548097    -0.01013443
    270      3      H          -0.01057039    -0.01780702    -0.01945464
    271      3      H          -0.00459357     0.05024293    -0.02122606
    272      3      H           0.00485595    -0.00960565    -0.00591222
    273      3      H           0.01841102     0.01429775     0.02348396
    274      3      H           0.00436040    -0.00829171     0.00189549
    275      3      H          -0.00644501    -0.01621054    -0.01843714
    276      3      H           0.00711510    -0.00435775     0.01848784
    277      3      H           0.00048115     0.00923611     0.00411593
    278      3      H           0.00581055    -0.03713874    -0.00267991
    279      3      H           0.00687710    -0.00429107    -0.01003433
    280      3      H           0.00353894     0.00460809     0.00505007
    281      3      H           0.00215836    -0.00133926     0.02186453
    282      3      H           0.02123206     0.02403044     0.06922910
    283      3      H           0.01001645    -0.00630397    -0.01565369
    284      3      H           0.01075194     0.00348482     0.00142868
    285      3      H          -0.00063299     0.00667348    -0.00791688
    286      3      H           0.02157159     0.01113609     0.01931474
    287      3      H          -0.00619706    -0.00702635     0.01964718
    288      3      H           0.02627653     0.00372007     0.00560434
    289      3      H          -0.04519872    -0.00454898    -0.00219136
    290      3      H          -0.02141199     0.01520555    -0.00750915
    291      3      H           0.00908352     0.00361578    -0.01490909
    292      3      H          -0.01049454    -0.00047862     0.03457858
    293      3      H           0.00723118     0.00861109     0.00920716
    294      3      H          -0.01709179     0.00250815    -0.01030571
    295      3      H           0.01279848     0.02780307    -0.00621512
    296      3      H           0.00069441     0.02123763    -0.01928752
    297      3      H           0.00039404    -0.01165543     0.02809667
    298      3      H          -0.00821257     0.00772353     0.00194866
    299      3      H          -0.01803968    -0.01755656    -0.03444195
    300      3      H          -0.03065985    -0.00068661    -0.00297126
    301      3      H           0.00239522    -0.01341857     0.01468503
    302      3      H           0.01158800     0.01192042    -0.00836329
    303      3      H          -0.00339775     0.01231918     0.00393646
    304      3      H           0.01793760     0.02968202    -0.00235654
    305      3      H          -0.00341365     0.02773756    -0.01746028
    306      3      H          -0.02244353    -0.00863706     0.00104744
    307      3      H          -0.00837832     0.00921470    -0.02262811
    308      3      H           0.00824176    -0.00369152    -0.04882187
    309      3      H          -0.03248141     0.00272435    -0.01652054
    310      3      H           0.01837200     0.02264511    -0.00589976
    311      3      H           0.02455701    -0.00047682    -0.01601533
    312      3      H           0.00133304    -0.00896359     0.00040552
    313      3      H          -0.00729957     0.00341596     0.00134054
    314      3      H           0.01024126    -0.01409102     0.00687580
    315      3      H          -0.01473563    -0.02452935    -0.00945360
    316      3      H           0.00170387    -0.02738177    -0.01220075
    317      3      H          -0.01472057    -0.00493940    -0.07179111
    318      3      H          -0.00769613    -0.01973358     0.00552713
    319      3      H           0.00192985    -0.03196307     0.00852846
    320      3      H          -0.00136495     0.00718258     0.00933235
    321      3      H          -0.00359068     0.00363505     0.00119646
    322      3      H          -0.00293459     0.00212053     0.03750267
    323      3      H           0.00040265     0.00398406    -0.01167275
    324      3      H          -0.00669454     0.00585132     0.00670802
    325      3      H          -0.00894132     0.01118739    -0.00224775
    326      3      H           0.01882679     0.02407934     0.00981200
    327      3      H           0.00379671    -0.01187057     0.00993985
    328      3      H           0.00043894    -0.00217766    -0.01273615
    329      3      H          -0.00268182    -0.01193762    -0.00448967
    330      3      H           0.00033640     0.00607387    -0.00170154
    331      3      H          -0.00957846     0.00335836     0.04550101
    332      3      H          -0.01590718    -0.00153594    -0.01693318
    333      3      H          -0.00434059    -0.02440775     0.00909163
    334      3      H          -0.00398665     0.01560516    -0.02725189
    335      3      H          -0.02161833     0.02750264     0.01341040
    336      3      H          -0.02414841    -0.00815778     0.03571207
    337      3      H           0.00395432     0.00688914    -0.00083761
    338      3      H          -0.01826837     0.00357720     0.01499300
    339      3      H           0.00840261     0.01669518    -0.01170295
    340      3      H          -0.00706472    -0.00469200    -0.00443419
    341      3      H           0.01558616    -0.01900270     0.00998491
    342      3      H          -0.00257420    -0.00651862    -0.00948340
    343      3      H           0.01734285     0.00407705     0.00018344
    344      3      H           0.00017983     0.01426727     0.02484272
    345      3      H          -0.01586782     0.00061770    -0.00906986
    346      3      H          -0.02517740    -0.00153978     0.00974021
    347      3      H           0.00501258     0.00581359     0.00364689
    348      3      H           0.03348628    -0.01224298     0.00683358
    349      3      H           0.00760052     0.00479614    -0.00655543
    350      3      H           0.00863760     0.00989361     0.01807533
    351      3      H          -0.02248001     0.00428894    -0.02531135
    352      3      H           0.01275381     0.00327091    -0.04810914
    353      3      H          -0.00412751     0.01759809     0.02095230
    354      3      H           0.01782849     0.01235077     0.02116380
    355      3      H          -0.02539832    -0.00028781    -0.01732674
    356      3      H           0.01205740    -0.01275821     0.00210961
    357      3      H          -0.00099818    -0.00730732     0.00712330
    358      3      H          -0.01085197    -0.01627456    -0.02377721
    359      3      H          -0.00034945    -0.00637627    -0.04791312
    360      3      H          -0.00006493    -0.00336485    -0.00774444
    361      3      H          -0.04125203     0.00342481    -0.01406341
    362      3      H           0.00373567    -0.00620621    -0.00698657
    363      3      H          -0.00763576     0.00119311    -0.01223620
    364      3      H           0.00115852     0.00589100     0.00019071
    365      3      H          -0.00131661    -0.00776616     0.00052144
    366      3      H          -0.03362879     0.01893546    -0.00420124
    367      3      H          -0.01483730    -0.02398606    -0.01745452
    368      3      H          -0.01491890    -0.00039642     0.00303454
    369      3      H           0.00383647    -0.00790621     0.01110633
    370      3      H          -0.00778403    -0.00004574     0.00842422
    371      3      H           0.00236766    -0.02311735     0.02892203
    372      3      H           0.00587288    -0.00826949    -0.00298065
    373      3      H          -0.02345990     0.01719777     0.01768242
    374      3      H          -0.02675794    -0.02632048     0.01999527
    375      4      O          -0.01393449    -0.00218427    -0.01130174
    376      4      O          -0.04629390     0.04008586     0.01334973
    377      4      O          -0.00051328    -0.00361205     0.01494057
    378      4      O           0.00015650     0.00695135    -0.01785455
    379      4      O           0.01419529    -0.01337037     0.00850118
    380      4      O           0.01427142     0.02192987     0.01195996
    381      4      O          -0.01139312    -0.03159124     0.01373825
    382      4      O           0.00586933     0.00725947    -0.01466342
    383      4      O           0.04240717    -0.02553175    -0.00633766
    384      4      O          -0.02445049     0.02290438    -0.00848392
    385      4      O          -0.00230802     0.01795441    -0.03784422
    386      4      O          -0.00967778     0.00188298    -0.01762552
    387      4      O           0.00791370     0.00559059    -0.00552351
    388      4      O          -0.00488836    -0.00414754    -0.02055475
    389      4      O           0.00064224    -0.00536709     0.01218603
    390      4      O          -0.01452532    -0.03647705    -0.00398512
    391      4      O           0.00800095    -0.02538867    -0.01746136
    392      4      O          -0.02044083     0.01115048     0.00725743
    393      4      O          -0.00669560     0.02610228     0.01561723
    394      4      O           0.00652499     0.01937031     0.00884833
    395      4      O           0.00767393     0.01190754     0.01029655
    396      4      O          -0.00231932    -0.00328016     0.02372129
    397      4      O          -0.01545227    -0.01633250    -0.01900058
    398      4      O           0.00597873    -0.01511450    -0.01761802
    399      4      O           0.00987710     0.00150948    -0.00549609
    400      4      O          -0.00122903    -0.00264510    -0.00347634
    401      4      O          -0.00300990    -0.00083523    -0.01032878
    402      4      O          -0.01130848    -0.01168833     0.00508837
    403      4      O           0.01008578     0.01493542     0.04082318
    404      4      O          -0.00329201    -0.01351033     0.00907050
    405      4      O           0.01642778    -0.00922840    -0.01261071
    406      4      O          -0.03715230     0.01038843     0.01046434
    407      4      O          -0.00434333     0.01262807    -0.00416399
    408      4      O           0.01229624    -0.01187487     0.00863516
    409      4      O           0.02905969     0.03269354     0.00423319
    410      4      O          -0.00935826    -0.00571825     0.00489278
    411      4      O          -0.00906571    -0.00932091     0.00013626
    412      4      O           0.02214991     0.03183484     0.02332270
    413      4      O           0.01878186    -0.00444113     0.00302737
    414      4      O          -0.00355185    -0.00007648    -0.02271640
    415      4      O           0.02189715    -0.00871720     0.00714104
    416      4      O          -0.01892581    -0.01551678    -0.01097862
    417      4      O          -0.00033665     0.02542522    -0.00899057
    418      4      O           0.01351606     0.00118776    -0.01788121
    419      4      O           0.00495671     0.01927734    -0.01238207
    420      4      O           0.01609937    -0.00141334     0.00636867
    421      4      O          -0.00446841    -0.00834376     0.01129366
    422      4      O           0.01974699     0.02395243     0.00111520
    423      4      O           0.00197070     0.01919667    -0.00277936
    424      4      O           0.01596448    -0.00048791     0.04092812
    425      4      O           0.00515301    -0.01040894    -0.02463338
    426      4      O           0.01141184    -0.00477004    -0.00743567
    427      4      O           0.00222254    -0.00913583     0.01096501
    428      4      O           0.02064347     0.00340239     0.00817642
    429      4      O           0.03865321    -0.03607048    -0.00588663
    430      4      O           0.01004903     0.01630595    -0.01439236
    431      4      O           0.01089257    -0.02567096     0.00176509
    432      4      O          -0.01909629    -0.01680440     0.01764694
    433      4      O          -0.00436356     0.00322082     0.01597159
    434      4      O           0.00276164     0.00423733    -0.03130702
    435      4      O          -0.02479988     0.03380507     0.01194047
    436      4      O           0.01003388     0.01066057     0.03751857
    437      4      O           0.01902943    -0.01907638    -0.02860404
    438      4      O          -0.00666542     0.00359648    -0.00849173
    439      4      O           0.00191678     0.00307400    -0.02093367
    440      4      O          -0.00748581    -0.00924549    -0.01655941
    441      4      O           0.01490500     0.00222394    -0.00568889
    442      4      O           0.00689255    -0.00729814    -0.00328308
    443      4      O          -0.00417391    -0.01845517     0.00736751
    444      4      O          -0.03831091    -0.01237828     0.02315704
    445      4      O          -0.01705710     0.00034346    -0.01191581
    446      4      O           0.00218595     0.00300070     0.01486994
    447      4      O          -0.01320946     0.01871582     0.02094585
    448      4      O          -0.00350018     0.00471182    -0.03491383
    449      4      O          -0.00986838     0.00335411    -0.01240702
    450      4      O           0.00087020    -0.00289780     0.00713317
    451      4      O          -0.01756541    -0.01867207    -0.01462586
    452      4      O           0.01164012    -0.00443535    -0.00261019
    453      4      O          -0.03450567     0.02275555     0.00065503
    454      4      O           0.00635501    -0.02408134     0.00183397
    455      4      O          -0.00064514    -0.00213465     0.00050951
    456      4      O          -0.00054773    -0.00480972    -0.00371416
    457      4      O          -0.01279694     0.03263540     0.01017647
    458      4      O          -0.01185136     0.02435001    -0.01698715
    459      4      O           0.01696248    -0.02019355    -0.01424575
    460      4      O           0.00064447    -0.00504152    -0.01586723
    461      4      O           0.02325318    -0.01567122     0.02435112
    462      4      O           0.00398109     0.00642536    -0.02919863
    463      4      O          -0.01049969    -0.02781485     0.01026161
    464      4      O           0.00645058    -0.02164916     0.05250929
    465      4      O           0.03081839    -0.01853325    -0.01752063
    466      4      O           0.02971944    -0.00898005    -0.02748419
    467      4      O          -0.01132667    -0.00020409    -0.02960145
    468      4      O          -0.00012730     0.01930537    -0.01211390
    469      4      O           0.01173152    -0.00628854    -0.00135268
    470      4      O           0.00368513     0.00468834     0.06111512
    471      4      O           0.00456409     0.01402631    -0.00384907
    472      4      O           0.00515825    -0.00216338    -0.00078372
    473      4      O          -0.01767527    -0.01074575    -0.06314978
    474      4      O          -0.00796253     0.00754805    -0.01033518
    475      4      O          -0.00200748    -0.01642075    -0.00033416
    476      4      O          -0.00229055     0.00598762    -0.01688067
    477      4      O          -0.00837710     0.01883683     0.01130352
    478      4      O          -0.00223254    -0.01734179    -0.01457971
    479      4      O          -0.05068122    -0.00372648    -0.02491414
    480      4      O           0.00041352     0.01387921    -0.00649482
    481      4      O          -0.00882754    -0.02294055    -0.02669680
    482      4      O          -0.00780089     0.00217595     0.00516419
    483      4      O           0.00870167    -0.00081972    -0.01395140
    484      4      O          -0.01145302    -0.00455993    -0.00396287
    485      4      O          -0.01028491    -0.01062756     0.01523235
    486      4      O          -0.01655258    -0.00006928     0.02388613
    487      4      O          -0.00544609    -0.00530987    -0.01011331
    488      4      O           0.02233185    -0.00084519    -0.00139971
    489      4      O          -0.01020920    -0.01597782    -0.02423969
    490      4      O          -0.00671930    -0.00416674     0.00229972
    491      4      O           0.03821504     0.03128023    -0.02608903
    492      4      O          -0.01716372    -0.03988589    -0.02241701
    493      4      O           0.02509120    -0.01890158    -0.00011838
    494      4      O          -0.00741204    -0.00464593    -0.00892099
    495      4      O          -0.00952147     0.00054673     0.01910190
    496      4      O          -0.02156691    -0.01347577    -0.03237206
    497      4      O           0.03491312     0.01112231    -0.01252080
    498      4      O          -0.00633626    -0.02552424    -0.02019416
    499      4      O          -0.02424340     0.00800299    -0.01661241
    500      4      O          -0.03828503    -0.06004224    -0.07274319
    501      4      O           0.03684164    -0.00060745    -0.03740273
    502      4      O          -0.02094234    -0.00522403    -0.00611876
    503      4      O           0.02325037     0.00432959    -0.01908431
    504      4      O           0.02311548    -0.03110380    -0.00119448
    505      4      O          -0.02255035     0.03740898    -0.02164171
    506      4      O          -0.00362642    -0.01388857    -0.00490809
    507      4      O          -0.02620238    -0.00262945     0.00570031
    508      4      O           0.01962646     0.00779224     0.00931972
    509      4      O           0.00216707     0.02836023     0.01105453
    510      4      O           0.00608749     0.02565021    -0.00168208
    511      4      O          -0.01239419     0.02681190     0.03871405
    512      4      O          -0.01291754     0.02127797    -0.03336908
    513      4      O          -0.00783569     0.01665853    -0.01450298
    514      4      O           0.02336370    -0.02921737     0.01491258
    515      4      O           0.00829791    -0.01883224     0.03336080
    516      4      O           0.00920866     0.01078160     0.00196016
    517      4      O          -0.02164542    -0.00257598    -0.00559891
    518      4      O           0.01704457    -0.00036626     0.02279911
    519      4      O          -0.01975541    -0.00522975    -0.00668674
    520      4      O          -0.03653462    -0.06360737     0.07762366
    521      4      O           0.01007844    -0.00954381    -0.00648862
    522      4      O           0.00311088    -0.02671345     0.01010934
    523      4      O          -0.02611831     0.00558219    -0.01819448
    524      4      O           0.03151763     0.01562471     0.00782670
    525      4      O           0.00684851    -0.01729856    -0.01785463
    526      4      O           0.00114210    -0.03830906     0.02515612
    527      4      O          -0.00084227     0.00040731    -0.01117891
    528      4      O          -0.02219479     0.00231941     0.00048674
    529      4      O           0.02552033     0.00029867     0.01218518
    530      4      O           0.00065808    -0.00197513    -0.00137858
    531      4      O           0.01903828     0.02304470     0.03234260
    532      4      O           0.00796929    -0.01468864    -0.00017919
    533      4      O          -0.00655723    -0.01490661    -0.00421956
    534      4      O          -0.01319324    -0.01828930    -0.03513870
    535      4      O           0.01570576     0.01360510    -0.00459968
    536      4      O           0.02962792     0.01950263     0.00585253
    537      4      O           0.02049069    -0.01506124    -0.00885339
    538      4      O           0.02275148     0.01245709     0.01047728
    539      4      O          -0.01084959    -0.00457667    -0.03675703
    540      4      O           0.00841001    -0.01396854    -0.00593452
    541      4      O          -0.00289318    -0.00071824     0.00814649
    542      4      O          -0.00642608    -0.01353431     0.01879837
    543      4      O           0.00090446    -0.03154816    -0.02393138
    544      4      O          -0.03483053    -0.01601510    -0.03406162
    545      4      O           0.00968243    -0.01412767     0.00534244
    546      4      O           0.02322936     0.00129721    -0.04658050
    547      4      O           0.04923571     0.02039396     0.04011149
    548      4      O           0.00347522    -0.00641955    -0.00333923
    549      4      O          -0.01954748     0.01531176     0.00858776
    550      4      O          -0.02009720     0.02797937     0.00427128
    551      4      O           0.00695479     0.01949483     0.00027231
    552      4      O           0.00671974     0.00381632    -0.01062123
    553      4      O          -0.01366136    -0.00188590    -0.02281917
    554      4      O          -0.00682652    -0.01737370     0.00812522
    555      4      O           0.02328824     0.01950439     0.01314082
    556      4      O           0.00691944     0.04258884     0.01785052
    557      4      O          -0.03088052    -0.03479051     0.03463125
    558      4      O           0.03152144     0.02057971    -0.02302051
    559      4      O           0.01371271    -0.02134801    -0.04961529
    560      4      O          -0.03473761     0.00961167    -0.00147874
    561      4      O           0.02695284     0.00288969    -0.04224211
    562      4      O           0.00242448    -0.00229257     0.00176494
    563      4      O          -0.01043338    -0.01602736     0.00222228
    564      4      O           0.05964552     0.04762204     0.00670795
    565      4      O          -0.00280516    -0.00315358    -0.00298782
    566      4      O          -0.00749849    -0.01106543    -0.01026798
    567      4      O           0.02275230     0.02259773     0.01323810
    568      4      O           0.00881157     0.00688619    -0.01810732
    569      4      O           0.00861685     0.02346077    -0.01674576
    570      4      O           0.00761919    -0.00051472    -0.01217392
    571      4      O           0.01911774    -0.02730446     0.02328721
    572      4      O           0.01481949     0.01890935     0.01782316
    573      4      O           0.02588220    -0.01577821     0.00565823
    574      4      O          -0.00218939     0.02064508     0.03771132
    575      4      O           0.01641499     0.00411843    -0.01595810
    576      4      O          -0.01719151    -0.01419416    -0.00522978
    577      4      O           0.03537856    -0.02073379     0.00013771
    578      4      O           0.02603499    -0.00752736     0.02850307
    579      4      O          -0.03029269     0.02098909    -0.00254818
    580      4      O           0.00679849    -0.01581776    -0.00075832
    581      4      O          -0.01380754    -0.01472932    -0.00778405
    582      4      O           0.00750473    -0.01815256    -0.01878741
    583      4      O          -0.00545725     0.01719062    -0.02356780
    584      4      O          -0.03416465     0.02392374    -0.01455311
    585      4      O          -0.00368877    -0.02051143     0.00557231
    586      4      O           0.00762555     0.00922152    -0.01193554
    587      4      O           0.00049705    -0.02694061    -0.01102535
    588      4      O           0.00658167     0.06601511     0.00723547
    589      4      O           0.02605061    -0.00095008     0.06308851
    590      4      O          -0.01930984     0.01385049    -0.01010117
    591      4      O          -0.02813439    -0.01860026     0.00834942
    592      4      O           0.01221742    -0.04844161     0.00102121
    593      4      O          -0.03257682     0.02129596     0.04207576
    594      4      O           0.00059417     0.00540350     0.00783030
    595      4      O          -0.01894115     0.00745190     0.01021875
    596      4      O          -0.01264559     0.00602247     0.04392325
    597      4      O           0.00211166    -0.00380151     0.00894383
    598      4      O           0.02488641     0.00427211     0.00762202
    599      4      O           0.01447053    -0.00899403     0.00259836
    600      4      O          -0.02226696    -0.02122611     0.00816916
    601      4      O          -0.05045983     0.00361275    -0.00928701
 SUM OF ATOMIC FORCES           0.00002296    -0.00014562    -0.00594800     0.00594983

 STRESS TENSOR [GPa]

            X               Y               Z
  X      -0.07775618     -0.27243818      0.26620594
  Y      -0.27243818     -0.07535955      0.39585887
  Z       0.26620594      0.39585887     -0.10445846

  1/3 Trace(stress tensor):  -8.58580628E-02

  Det(stress tensor)      :  -3.27528574E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.71393750      0.14950191      0.30686140

          0.51359568     -0.85617722     -0.05639184
          0.59959359      0.31111283      0.73735767
         -0.61376461     -0.41251590      0.67314458

  ==============================================================================
   Stress Tensor Components (GPW/GAPW)
                                                1/3 Trace           Determinant
   Kinetic Energy Stress                       2.82649439           19.79974433
   Basis Overlap Stress                        1.05694078            1.03739519
   ES + XC Stress                         -11409.80765880      ****************
   vdW correction (ff) Stress                 -0.01588633           -0.00000362
   Local Pseudopotential/Core Stress          -0.84958985           -0.58344546
   Nonlocal Pseudopotential Stress             1.61838579            3.97072557
   Exact Exchange Stress                      -0.00000000           -0.00000000
   Sum of Parts Stress                    -11405.17131403      ****************
   Total Stress                               -0.11051559           -0.06985163
  ==============================================================================

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     4 x     4 x   528               337920       0.0%    100.0%      0.0%
 flops     4 x     4 x   536               514560       0.0%    100.0%      0.0%
 flops     4 x     4 x   549               527040       0.0%    100.0%      0.0%
 flops     5 x     4 x     4               940800       0.0%    100.0%      0.0%
 flops    26 x     4 x     4              1331200       0.0%    100.0%      0.0%
 flops    13 x     4 x     4              1888640       0.0%    100.0%      0.0%
 flops    32 x     4 x   528             62177280       0.0%    100.0%      0.0%
 flops     4 x    32 x   528             64880640       0.0%    100.0%      0.0%
 flops    32 x     4 x   536             94679040       0.0%    100.0%      0.0%
 flops    32 x     4 x   549             96975360       0.0%    100.0%      0.0%
 flops     4 x    32 x   536             98795520       0.0%    100.0%      0.0%
 flops     4 x    32 x   549            101191680       0.0%    100.0%      0.0%
 flops     5 x    32 x     4            176870400       0.0%    100.0%      0.0%
 flops     5 x     4 x    32            176870400       0.0%    100.0%      0.0%
 flops    26 x    32 x     4            250265600       0.0%    100.0%      0.0%
 flops    26 x     4 x    32            250265600       0.0%    100.0%      0.0%
 flops    13 x    32 x     4            355064320       0.0%    100.0%      0.0%
 flops    13 x     4 x    32            355064320       0.0%    100.0%      0.0%
 flops     5 x     4 x     5           8550360000       0.0%    100.0%      0.0%
 flops   228 x   100 x   100           9270480000       0.0%    100.0%      0.0%
 flops    26 x     4 x     5           9799920000       0.0%    100.0%      0.0%
 flops     5 x     4 x    26           9799920000       0.0%    100.0%      0.0%
 flops    13 x     4 x     5          13143897000       0.0%    100.0%      0.0%
 flops     5 x     4 x    13          13143897000       0.0%    100.0%      0.0%
 flops    26 x     4 x    13          21438799200       0.0%    100.0%      0.0%
 flops    13 x     4 x    26          21438799200       0.0%    100.0%      0.0%
 flops    13 x     4 x    13          22321283400       0.0%    100.0%      0.0%
 flops    26 x     4 x    26          23362560000       0.0%    100.0%      0.0%
 flops    32 x    32 x   528          24395120640       0.0%    100.0%      0.0%
 flops    32 x    32 x   536          37147115520       0.0%    100.0%      0.0%
 flops    32 x    32 x   549          38048071680       0.0%    100.0%      0.0%
 flops   228 x   100 x   528          49983436800       0.0%    100.0%      0.0%
 flops   256 x   100 x   100          52044800000       0.0%    100.0%      0.0%
 flops     5 x    32 x    32          67918233600       0.0%    100.0%      0.0%
 flops     5 x     5 x   100          69297900000       0.0%    100.0%      0.0%
 flops   228 x   100 x   536          76111142400       0.0%    100.0%      0.0%
 flops   228 x   100 x   549          77957121600       0.0%    100.0%      0.0%
 flops     5 x    26 x   100          79543412000       0.0%    100.0%      0.0%
 flops    26 x     5 x   100          79740908000       0.0%    100.0%      0.0%
 flops  1082 x   100 x   100          93874320000       0.0%    100.0%      0.0%
 flops  1085 x   100 x   100          94134600000       0.0%    100.0%      0.0%
 flops    26 x    32 x    32          96101990400       0.0%    100.0%      0.0%
 flops     5 x    13 x   100         106832908000       0.0%    100.0%      0.0%
 flops    13 x     5 x   100         107277274000       0.0%    100.0%      0.0%
 flops   228 x   100 x   128         130528358400       0.0%    100.0%      0.0%
 flops   228 x   128 x   100         130528358400       0.0%    100.0%      0.0%
 flops    13 x    32 x    32         136344698880       0.0%    100.0%      0.0%
 flops  1082 x   100 x   528         150822144000       0.0%    100.0%      0.0%
 flops  1085 x   100 x   528         151240320000       0.0%    100.0%      0.0%
 flops    26 x    13 x   100         173507162400       0.0%    100.0%      0.0%
 flops    13 x    26 x   100         173849488800       0.0%    100.0%      0.0%
 flops    13 x    13 x   100         184802378800       0.0%    100.0%      0.0%
 flops    26 x    26 x   100         189236736000       0.0%    100.0%      0.0%
 flops  1082 x   100 x   536         229660992000       0.0%    100.0%      0.0%
 flops  1085 x   100 x   536         230297760000       0.0%    100.0%      0.0%
 flops  1082 x   100 x   549         235231128000       0.0%    100.0%      0.0%
 flops  1085 x   100 x   549         235883340000       0.0%    100.0%      0.0%
 flops   256 x   100 x   528         280608768000       0.0%    100.0%      0.0%
 flops   256 x   100 x   536         427290624000       0.0%    100.0%      0.0%
 flops   256 x   100 x   549         437654016000       0.0%    100.0%      0.0%
 flops   228 x   128 x   528         703766790144       0.0%    100.0%      0.0%
 flops   256 x   128 x   100         732790784000       0.0%    100.0%      0.0%
 flops   256 x   100 x   128         732790784000       0.0%    100.0%      0.0%
 flops     5 x     5 x   128         975714432000       0.0%    100.0%      0.0%
 flops   228 x   128 x   536        1071644884992       0.0%    100.0%      0.0%
 flops   228 x   128 x   549        1097636272128       0.0%    100.0%      0.0%
 flops     5 x    26 x   128        1119971240960       0.0%    100.0%      0.0%
 flops    26 x     5 x   128        1122751984640       0.0%    100.0%      0.0%
 flops  1082 x   128 x   100        1321750425600       0.0%    100.0%      0.0%
 flops  1082 x   100 x   128        1321750425600       0.0%    100.0%      0.0%
 flops  1085 x   100 x   128        1325415168000       0.0%    100.0%      0.0%
 flops  1085 x   128 x   100        1325415168000       0.0%    100.0%      0.0%
 flops     5 x    13 x   128        1504207344640       0.0%    100.0%      0.0%
 flops    13 x     5 x   128        1510464017920       0.0%    100.0%      0.0%
 flops   228 x   128 x   128        1837839286272       0.0%    100.0%      0.0%
 flops  1082 x   128 x   528        2123575787520       0.0%    100.0%      0.0%
 flops  1085 x   128 x   528        2129463705600       0.0%    100.0%      0.0%
 flops    26 x    13 x   128        2442980846592       0.0%    100.0%      0.0%
 flops    13 x    26 x   128        2447800802304       0.0%    100.0%      0.0%
 flops    13 x    13 x   128        2602017493504       0.0%    100.0%      0.0%
 flops    26 x    26 x   128        2664453242880       0.0%    100.0%      0.0%
 flops     5 x    32 x     5        3214935360000       0.0%    100.0%      0.0%
 flops  1082 x   128 x   536        3233626767360       0.0%    100.0%      0.0%
 flops  1085 x   128 x   536        3242592460800       0.0%    100.0%      0.0%
 flops  1082 x   128 x   549        3312054282240       0.0%    100.0%      0.0%
 flops  1085 x   128 x   549        3321237427200       0.0%    100.0%      0.0%
 flops    26 x    32 x     5        3684769920000       0.0%    100.0%      0.0%
 flops     5 x    32 x    26        3684769920000       0.0%    100.0%      0.0%
 flops   256 x   128 x   528        3950971453440       0.0%    100.0%      0.0%
 flops     5 x    32 x    13        4942105272000       0.0%    100.0%      0.0%
 flops    13 x    32 x     5        4942105272000       0.0%    100.0%      0.0%
 flops   256 x   128 x   536        6016251985920       0.0%    100.0%      0.0%
 flops   256 x   128 x   549        6162168545280       0.0%    100.0%      0.0%
 flops    26 x    32 x    13        8060988499200       0.0%    100.0%      0.0%
 flops    13 x    32 x    26        8060988499200       0.0%    100.0%      0.0%
 flops    13 x    32 x    13        8392802558400       0.0%    100.0%      0.0%
 flops    26 x    32 x    26        8784322560000       0.0%    100.0%      0.0%
 flops   256 x   128 x   128       10317694238720       0.0%    100.0%      0.0%
 flops  1082 x   128 x   128       18610245992448       0.0%    100.0%      0.0%
 flops  1085 x   128 x   128       18661845565440       0.0%    100.0%      0.0%
 flops inhomo. stacks              20073824058624     100.0%      0.0%      0.0%
 flops total                       187.586755E+12      10.7%     89.3%      0.0%
 flops max/rank                      2.696101E+12      10.6%     89.4%      0.0%
 matmuls inhomo. stacks                    409344     100.0%      0.0%      0.0%
 matmuls total                         7744140192       0.0%    100.0%      0.0%
 number of processed stacks              17754200       2.1%     97.9%      0.0%
 average stack size                                     1.1     445.3       0.0
 marketing flops                   257.720536E+12
 -------------------------------------------------------------------------------
 # multiplications                           5884
 max memory usage/rank             715.153408E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 8896608
 MPI messages size (bytes):
  total size                         6.586953E+12
  min size                           0.000000E+00
  max size                           4.808720E+06
  average size                     740.389250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               21720                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 600                 19257600
     32768 < size <=   131072             2512080             317368371840
    131072 < size <=  4194304             6187968            5452706041640
   4194304 < size <= 16777216              174240             818211699360
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------

 *** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks ***
 *** might lead to poor performance. Used ranks: 72 Suggested: 64 144    ***

 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group              395
 MP_Bcast              101                     12.
 MP_Allreduce        30080                     64.
 MP_Alltoall         20962                 105817.
 MP_Wait            517792
 MP_ISend           277546                 344440.
 MP_IRecv           277546                 341697.
 MP_Memory          302544
 -------------------------------------------------------------------------------

 MEMORY| Estimated peak process memory [MiB]                                 683

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        2014886          cutoff [a.u.]          600.00
 count for grid        2:        1987919          cutoff [a.u.]          200.00
 count for grid        3:        1346875          cutoff [a.u.]           66.67
 count for grid        4:        1265703          cutoff [a.u.]           22.22
 total gridlevel count  :        6615383

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast            25722                  27695.
 MP_Allreduce        68140                   1721.
 MP_Sync                 4
 MP_Alltoall          6445               27307178.
 MP_SendRecv           284                   7117.
 MP_ISendRecv        89744                 223200.
 MP_Wait            191891
 MP_ISend            97708                 273635.
 MP_IRecv            97708                 275278.
 MP_Recv              1034                1664256.
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 7.1, the CP2K developers group (2019).
 CP2K is freely available from https://www.cp2k.org/ .

 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. 
 Electronic Structure Calculations on Graphics Processing Units, John
 Wiley & Sons, Ltd, 173-190 (2016). 
 GPU-Accelerated Sparse Matrix-Matrix Multiplication for
 Linear Scaling Density Functional Theory.
 https://dx.doi.org/10.1002/9781118670712.ch8

 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
 PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
 https://dx.doi.org/10.1016/j.parco.2014.03.012

 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WIREs Comput Mol Sci., 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 https://dx.doi.org/10.1002/wcms.1159

 Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
 Heinecke, A; Bungartz, H; Lederer, H. 
 Journal of Physics: Condensed Matter, 26 (21), (2014). 
 The ELPA library: scalable parallel eigenvalue solutions for
 electronic structure
 theory and computational science.
 https://dx.doi.org/10.1088/0953-8984/26/21/213201

 Grimme, S; Ehrlich, S; Goerigk, L. 
 JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). 
 Effect of the damping function in dispersion corrected density functional theory.
 https://dx.doi.org/10.1002/jcc.21759

 Grimme, S; Antony, J; Ehrlich, S; Krieg, H. 
 JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). 
 A consistent and accurate ab initio parametrization of density
 functional dispersion correction (DFT-D) for the 94 elements H-Pu.
 https://dx.doi.org/10.1063/1.3382344

 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). 
 Gaussian basis sets for accurate calculations on molecular systems in
 gas and condensed phases.
 https://dx.doi.org/10.1063/1.2770708

 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 https://dx.doi.org/10.1007/s00214-005-0655-y

 VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
 Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). 
 QUICKSTEP: Fast and accurate density functional calculations using a
 mixed Gaussian and plane waves approach.
 https://dx.doi.org/10.1016/j.cpc.2004.12.014

 Frigo, M; Johnson, SG. 
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
 The design and implementation of FFTW3.
 https://dx.doi.org/10.1109/JPROC.2004.840301

 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). 
 An efficient orbital transformation method for electronic structure
 calculations.
 https://dx.doi.org/10.1063/1.1543154

 Hartwigsen, C; Goedecker, S; Hutter, J. 
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 https://dx.doi.org/10.1103/PhysRevB.58.3641

 Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP. 
 PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998). 
 Electron-energy-loss spectra and the structural stability of
 nickel oxide: An LSDA+U study.
 https://dx.doi.org/10.1103/PhysRevB.57.1505

 Lippert, G; Hutter, J; Parrinello, M. 
 MOLECULAR PHYSICS, 92 (3), 477-487 (1997). 
 A hybrid Gaussian and plane wave density functional scheme.
 https://dx.doi.org/10.1080/002689797170220

 Dudarev, SL; Manh, DN; Sutton, AP. 
 PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997). 
 Effect of Mott-Hubbard correlations on the electronic
 structure and structural stability of uranium dioxide.
 https://dx.doi.org/10.1080/13642819708202343

 Perdew, JP; Burke, K; Ernzerhof, M. 
 PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). 
 Generalized gradient approximation made simple.
 https://dx.doi.org/10.1103/PhysRevLett.77.3865

 Goedecker, S; Teter, M; Hutter, J. 
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
 Separable dual-space Gaussian pseudopotentials.
 https://dx.doi.org/10.1103/PhysRevB.54.1703


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.094    0.126 2035.356 2035.407
 qs_forces                            1  2.0    0.002    0.011 2034.188 2034.238
 qs_energies                          1  3.0    0.005    0.055 2021.163 2021.216
 scf_env_do_scf                       1  4.0    0.000    0.001 2011.583 2011.633
 scf_env_do_scf_inner_loop          209  5.0    0.009    0.035 1957.855 1958.005
 rebuild_ks_matrix                  210  7.0    0.001    0.003  966.484  966.776
 qs_ks_build_kohn_sham_matrix       210  8.0    0.030    0.036  966.483  966.773
 qs_ks_update_qs_env                214  6.0    0.001    0.002  956.553  956.847
 qs_rho_update_rho                  210  6.0    0.001    0.002  795.364  796.031
 calculate_rho_elec                 420  7.0  519.726  552.384  795.362  796.030
 pw_transfer                       5583 10.5    0.400    0.459  582.701  594.615
 fft_wrap_pw1pw2                   5163 11.5    0.066    0.080  578.781  590.696
 fft_wrap_pw1pw2_600               3267 12.9   30.729   36.029  554.261  565.946
 qs_vxc_create                      210  9.0    0.004    0.008  556.428  558.209
 fft3d_ps                          5163 13.5  235.470  260.654  468.517  481.795
 xc_rho_set_and_dset_create         210 11.0    3.390    3.817  378.298  398.373
 xc_vxc_pw_create                   106 10.0    4.344    5.367  359.148  360.931
 sum_up_and_integrate               106  9.0    0.850    0.997  350.592  350.652
 integrate_v_rspace                 212 10.0  244.235  252.516  349.741  349.924
 density_rs2pw                      420  8.0    0.028    0.034  250.133  283.126
 qs_scf_new_mos                     209  6.0    0.001    0.001  242.552  243.373
 qs_scf_loop_do_ot                  209  7.0    0.002    0.004  242.551  243.372
 mp_alltoall_z22v                  5163 15.5  197.355  240.047  197.355  240.047
 dbcsr_multiply_generic            5884 10.8    0.401    0.440  236.758  238.385
 ot_scf_mini                        209  8.0    0.009    0.012  214.066  214.538
 xc_exc_calc                        104 10.0    0.322    0.363  197.276  197.282
 multiply_cannon                   5884 11.8    0.982    1.089  179.984  185.315
 rs_pw_transfer                    2533 10.0    0.048    0.059  143.404  172.856
 xc_functional_eval                 210 12.0    0.002    0.003  138.140  157.027
 pbe_lsd_eval                       210 13.0  138.138  157.026  138.138  157.026
 x_to_yz                           2422 15.2   24.005   28.163  134.481  145.425
 multiply_cannon_multrec          70608 12.8  122.839  127.836  122.889  127.885
 yz_to_x                           2109 13.9   10.243   11.796   97.010  123.438
 potential_pw2rs                    212 11.0    0.067    0.079   94.346   94.943
 mp_waitall_1                    611975 13.9   77.537   94.658   77.537   94.658
 mp_waitany                       97708 12.0   57.507   89.078   57.507   89.078
 ot_mini                            209  9.0    0.002    0.004   85.816   86.404
 rs_pw_transfer_RS2PW_600           422 10.0   19.664   25.646   58.226   85.606
 qs_ot_get_p                        428  9.0    0.003    0.005   58.554   60.953
 qs_ot_get_derivative               210 10.0    0.002    0.003   58.245   58.750
 pw_scatter_p                      2634 14.3   50.181   58.451   50.181   58.451
 init_scf_loop                        5  5.0    0.001    0.004   53.661   53.714
 multiply_cannon_metrocomm3       70608 12.8    0.264    0.309   17.017   48.558
 make_m2s                         11768 11.8    0.304    0.327   42.675   43.805
 -------------------------------------------------------------------------------

 The number of warnings for this run is : 2
 
 -------------------------------------------------------------------------------
  **** **** ******  **  PROGRAM ENDED AT                 2021-12-05 00:55:52.556
 ***** ** ***  *** **   PROGRAM RAN ON                                   c51-014
 **    ****   ******    PROGRAM RAN BY                                      jyhu
 ***** **    ** ** **   PROGRAM PROCESS ID                                 20384
  **** **  *******  **  PROGRAM STOPPED IN /data/jyhu/1-CP2K/1-cubic-CoO/1-cut-1
                                           00/6-Deep/4-DPGEN/workdirs/fp/66e8976
                                           d-1e32-4b23-885c-d110dacd7d17/task.00
                                           0.000025
