
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
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 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-84
Date:   Sat Aug 26 12:53:43 2023
Arch:   x86_64
Pid:    719180
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/sicfromreal/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/Real/thirdext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*144 grid
  Fine grid: 264*288*288 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*288 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 333.96 MiB
  Calculator: 123.10 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 45.62 MiB
      Arrays psit_nG: 39.43 MiB
      Eigensolver: 6.16 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*144 grid
  Fine grid: 264*288*288 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*288 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 395.21 MiB
  Calculator: 168.70 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 91.22 MiB
      Arrays psit_nG: 78.87 MiB
      Eigensolver: 12.32 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  16 bands from LCAO basis set

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:21:57    -8.677859  +1.82  -4.98c   -2.0000
iter:   2 14:44:18   -10.192013  +0.95  -3.85    -2.0000
iter:   3 15:10:36   -10.420543  +0.52  -3.58    -2.0000
iter:   4 15:35:52   -10.466345  +0.17  -4.95c   -2.0000
iter:   5 15:49:39   -10.491898  -0.35  -5.56c   -2.0000
iter:   6 16:07:46   -10.501575  -0.16  -3.95    -2.0000
iter:   7 16:24:58   -10.474708  +0.99  -4.18c   -2.0000
iter:   8 16:40:36   -10.513728  -0.01  -4.57c   -2.0000
iter:   9 16:52:59   -10.521592  -0.77  -5.00c   -2.0000
iter:  10 17:08:56   -10.523750  -0.64  -5.07c   -2.0000
iter:  11 17:22:46   -10.514615  +0.38  -4.46c   -2.0000
iter:  12 17:32:35   -10.524302  -0.71  -3.51    -2.0000
iter:  13 17:40:56   -10.525407  -1.16  -4.45c   -2.0000
iter:  14 17:48:46   -10.525606c -1.01  -4.13c   -2.0000
iter:  15 17:58:55   -10.523298c -0.13  -4.67c   -2.0000
iter:  16 18:05:21   -10.526063c -1.31  -4.25c   -2.0000
iter:  17 18:07:45   -10.526336c -2.26  -4.62c   -2.0000
iter:  18 18:14:29   -10.526399c -2.28  -4.05c   -2.0000
iter:  19 18:21:40   -10.526220c -1.27  -4.83c   -2.0000
iter:  20 18:25:02   -10.526434c -2.23  -3.85    -2.0000
iter:  21 18:25:50   -10.526461c -2.77  -4.30c   -2.0000
iter:  22 18:26:52   -10.526473c -3.21  -4.12c   -2.0000
iter:  23 18:28:18   -10.526439c -2.00  -4.91c   -2.0000
iter:  24 18:29:25   -10.526477c -3.08  -4.82c   -2.0000
iter:  25 18:30:14   -10.526480c -3.64  -4.73c   -2.0000
iter:  26 18:31:03   -10.526480c -3.35  -4.80c   -2.0000
iter:  27 18:31:52   -10.526474c -2.67  -4.56c   -2.0000
iter:  28 18:32:41   -10.526483c -4.03  -5.13c   -2.0000
iter:  29 18:33:31   -10.526483c -5.11  -5.32c   -2.0000
iter:  30 18:34:19   -10.526483c -4.88  -5.33c   -2.0000
iter:  31 18:35:08   -10.526483c -3.77  -5.05c   -2.0000
iter:  32 18:35:57   -10.526484c -4.51  -5.30c   -2.0000
iter:  33 18:36:44   -10.526484c -5.06  -5.59c   -2.0000
iter:  34 18:37:51   -10.526484c -5.53  -4.93c   -2.0000
iter:  35 18:38:40   -10.526484c -4.56  -5.42c   -2.0000
iter:  36 18:39:26   -10.526484c -5.33  -5.74c   -2.0000
iter:  37 18:39:41   -10.526484c -5.67  -5.71c   -2.0000
iter:  38 18:39:57   -10.526484c -5.53  -5.70c   -2.0000
iter:  39 18:40:20   -10.526484c -4.60  -5.14c   -2.0000
iter:  40 18:40:36   -10.526484c -5.42  -5.91c   -2.0000
iter:  41 18:40:52   -10.526484c -5.53  -5.63c   -2.0000
iter:  42 18:41:08   -10.526484c -5.46  -5.80c   -2.0000
iter:  43 18:41:44   -10.526484c -4.44  -5.00c   -2.0000
iter:  44 18:41:59   -10.526484c -5.17  -5.63c   -2.0000
iter:  45 18:42:15   -10.526484c -5.41  -5.63c   -2.0000
iter:  46 18:42:30   -10.526484c -5.30  -5.70c   -2.0000
iter:  47 18:42:46   -10.526484c -6.33c -5.99c   -2.0000

Occupied states converged after 632 KS and 878 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  18:42:48  -18.352347     4.0e+01
iter:   2  18:42:50  -18.458354     1.5e+02
iter:   3  18:42:52  -16.290349     6.7e+03
iter:   4  18:42:54  -18.404789     2.4e+02
iter:   5  18:42:56  -18.508966     8.0e+00
iter:   6  18:42:59  -18.393756     3.7e+02
iter:   7  18:43:01  -16.442643     6.1e+03
iter:   8  18:43:03  -18.274111     6.7e+02
iter:   9  18:43:05  -18.332105     5.1e+02
iter:  10  18:43:08  -18.464139     1.0e+02
iter:  11  18:43:10  -18.468897     4.3e+01
iter:  12  18:43:12  -18.045651     1.2e+03
iter:  13  18:43:15  -18.328310     3.5e+02
iter:  14  18:43:17  -18.434060     3.1e+01
iter:  15  18:43:20  -18.429996     4.4e+01
iter:  16  18:43:22  -18.277586     4.7e+02
iter:  17  18:43:24  -18.432530     3.0e+01
iter:  18  18:43:26  -18.438709     1.3e+01
iter:  19  18:43:29  -18.437405     1.6e+01
iter:  20  18:43:31  -18.373157     2.0e+02
iter:  21  18:43:33  -18.428039     3.5e+01
iter:  22  18:43:36  -18.428030     2.3e+01
iter:  23  18:43:38  -18.422899     3.3e+01
iter:  24  18:43:40  -18.239020     5.4e+02
iter:  25  18:43:42  -18.414195     3.0e+01
iter:  26  18:43:45  -18.424715     4.2e+00
iter:  27  18:43:47  -18.421872     1.2e+01
iter:  28  18:43:49  -18.414762     2.4e+01
iter:  29  18:43:52  -18.418534     6.8e+00
iter:  30  18:43:54  -18.415560     8.5e+00
iter:  31  18:43:56  -18.416508     2.4e+00
iter:  32  18:43:58  -18.417242     6.6e-01
iter:  33  18:44:01  -18.414127     1.0e+01
iter:  34  18:44:03  -18.414580     1.0e+01
iter:  35  18:44:05  -18.417299     1.8e+00
iter:  36  18:44:08  -18.417158     2.1e+00
iter:  37  18:44:10  -18.416170     5.3e+00
iter:  38  18:44:12  -18.393423     7.4e+01
iter:  39  18:44:14  -18.417270     3.0e+00
iter:  40  18:44:17  -18.418140     7.0e-01
iter:  41  18:44:19  -18.416159     6.9e+00
iter:  42  18:44:21  -18.414217     1.2e+01
iter:  43  18:44:23  -18.396900     6.2e+01
iter:  44  18:44:26  -18.415190     3.4e+00
iter:  45  18:44:28  -18.409109     1.6e+01
iter:  46  18:44:30  -18.373037     1.1e+02
iter:  47  18:44:33  -18.293843     3.1e+02
iter:  48  18:44:35  -18.250414     4.0e+02
iter:  49  18:44:37  -18.058462     9.0e+02
iter:  50  18:44:39  -18.268025     1.8e+02
iter:  51  18:44:42  -18.292318     8.6e+01
iter:  52  18:44:44  -17.925761     1.2e+03
iter:  53  18:44:46  -18.289877     1.5e+01
iter:  54  18:44:49  -18.292325     2.1e+01
iter:  55  18:44:52  -18.093843     5.4e+02
iter:  56  18:44:54  -18.182272     2.6e+02
iter:  57  18:44:56  -18.256279     5.4e+01
iter:  58  18:44:58  -18.264226     1.6e+01
iter:  59  18:45:00  -18.236970     6.4e+01
iter:  60  18:45:03  -17.717774     1.5e+03
iter:  61  18:45:05  -18.210581     5.5e+01
iter:  62  18:45:07  -18.229898     8.6e+00
iter:  63  18:45:09  -18.221989     1.8e+01
iter:  64  18:45:11  -18.183223     7.9e+01
iter:  65  18:45:14  -18.015434     5.2e+02
iter:  66  18:45:16  -18.195469     1.0e+01
iter:  67  18:45:18  -18.198701     6.9e-01
iter:  68  18:45:20  -18.185834     1.6e+01
iter:  69  18:45:22  -18.174445     1.9e+01
iter:  70  18:45:25  -17.974147     5.3e+02
iter:  71  18:45:27  -18.142358     1.6e+01
iter:  72  18:45:29  -18.149010     5.0e-01
iter:  73  18:45:31  -18.141006     6.0e+00
iter:  74  18:45:33  -18.129249     1.5e+01
iter:  75  18:45:35  -17.967810     4.4e+02
iter:  76  18:45:38  -18.118690     3.8e+00
iter:  77  18:45:40  -18.120765     1.1e-01
iter:  78  18:45:42  -18.114542     9.2e+00
iter:  79  18:45:44  -18.106834     9.9e+00
iter:  80  18:45:46  -17.975810     3.4e+02
iter:  81  18:45:49  -18.082942     1.3e+01
iter:  82  18:45:51  -18.084590     1.6e+00
iter:  83  18:45:53  -18.066792     1.9e+01
iter:  84  18:45:55  -18.049623     2.3e+01
iter:  85  18:45:57  -17.857314     4.8e+02
iter:  86  18:46:00  -18.012303     2.0e+01
iter:  87  18:46:02  -18.019698     8.5e-01
iter:  88  18:46:04  -17.994006     3.0e+01
iter:  89  18:46:06  -17.951066     5.0e+01
iter:  90  18:46:08  -17.824808     2.3e+02
iter:  91  18:46:11  -17.812714     3.7e+01
iter:  92  18:46:13  -17.804455     2.5e+01
iter:  93  18:46:15  -17.798935     5.3e+00
iter:  94  18:46:17  -17.765502     6.3e+01
iter:  95  18:46:19  -17.759988     4.0e+01
iter:  96  18:46:22  -17.616092     3.9e+02
iter:  97  18:46:24  -17.747119     3.9e+00
iter:  98  18:46:26  -17.747786     7.1e+00
iter:  99  18:46:28  -17.732454     3.3e+01
iter: 100  18:46:31  -17.692927     1.1e+02
iter: 101  18:46:33  -17.674281     8.8e+01
iter: 102  18:46:35  -17.698552     7.1e+00
iter: 103  18:46:38  -17.682247     1.2e+01
iter: 104  18:46:40  -17.632645     1.1e+02
iter: 105  18:46:42  -17.640351     2.1e+01
iter: 106  18:46:45  -17.633693     4.6e+00
iter: 107  18:46:47  -17.616381     1.5e+01
iter: 108  18:46:50  -17.612104     2.2e+01
iter: 109  18:46:52  -17.617140     5.2e+00
iter: 110  18:46:54  -17.618361     5.9e-01
iter: 111  18:46:56  -17.612317     1.9e+01
iter: 112  18:46:59  -17.613624     1.4e+01
iter: 113  18:47:01  -17.616169     4.7e+00
iter: 114  18:47:03  -17.616244     3.5e+00
iter: 115  18:47:05  -17.604028     3.8e+01
iter: 116  18:47:08  -17.603645     3.8e+01
iter: 117  18:47:10  -17.616375     1.2e+00
iter: 118  18:47:12  -17.616848     2.5e-01
iter: 119  18:47:15  -17.615442     5.2e+00
iter: 120  18:47:17  -17.613029     9.2e+00
iter: 121  18:47:19  -17.605611     2.3e+01
iter: 122  18:47:21  -17.612215     7.1e-01
iter: 123  18:47:24  -17.611282     1.8e+00
iter: 124  18:47:26  -17.609546     1.6e+00
iter: 125  18:47:28  -17.597026     3.1e+01
iter: 126  18:47:31  -17.606927     8.6e-01
iter: 127  18:47:33  -17.607059     8.4e-02
iter: 128  18:47:35  -17.605304     1.8e+00
iter: 129  18:47:37  -17.603635     1.8e+00
iter: 130  18:47:40  -17.581741     5.2e+01
iter: 131  18:47:42  -17.598837     3.4e-01
iter: 132  18:47:44  -17.598827     2.5e-01
iter: 133  18:47:47  -17.596619     2.1e+00
iter: 134  18:47:49  -17.593539     6.2e+00
iter: 135  18:47:51  -17.594082     2.7e-01
iter: 136  18:47:54  -17.594113     1.1e-01
iter: 137  18:47:56  -17.592915     1.7e+00
iter: 138  18:47:58  -17.592864     1.2e+00
iter: 139  18:48:00  -17.593208     2.2e-01
iter: 140  18:48:03  -17.593055     4.5e-02
iter: 141  18:48:05  -17.592845     6.0e-02
iter: 142  18:48:07  -17.591315     3.1e+00
iter: 143  18:48:10  -17.592222     1.5e-01
iter: 144  18:48:12  -17.592196     8.2e-03
iter: 145  18:48:14  -17.592005     6.6e-02
iter: 146  18:48:16  -17.591592     4.7e-01
iter: 147  18:48:19  -17.591545     4.3e-02
iter: 148  18:48:21  -17.591511     6.7e-03
iter: 149  18:48:23  -17.591437     3.8e-02
iter: 150  18:48:26  -17.591266     3.9e-01
iter: 151  18:48:28  -17.591305     1.3e-01
iter: 152  18:48:30  -17.591249     1.1e-01
iter: 153  18:48:32  -17.591219     4.5e-02
iter: 154  18:48:35  -17.591124     6.2e-02
iter: 155  18:48:37  -17.590822     3.9e-01
iter: 156  18:48:39  -17.590837     1.8e-02
iter: 157  18:48:42  -17.590780     7.3e-03
iter: 158  18:48:44  -17.590690     1.1e-01
iter: 159  18:48:46  -17.590660     1.9e-01
iter: 160  18:48:48  -17.590749     1.2e-02
iter: 161  18:48:51  -17.590785     4.7e-03
iter: 162  18:48:53  -17.590817     1.7e-02
iter: 163  18:48:55  -17.590782     1.4e-01
iter: 164  18:48:57  -17.590810     1.7e-02
iter: 165  18:49:00  -17.590782     2.5e-03
iter: 166  18:49:02  -17.590713     7.2e-04
iter: 167  18:49:04  -17.590631     1.2e-01
iter: 168  18:49:07  -17.590654     1.8e-02
iter: 169  18:49:09  -17.590664     1.3e-03
iter: 170  18:49:11  -17.590668     3.4e-03
iter: 171  18:49:13  -17.590672     3.9e-02
iter: 172  18:49:16  -17.590692     1.8e-02
iter: 173  18:49:18  -17.590696     9.2e-04
iter: 174  18:49:20  -17.590695     1.3e-03
iter: 175  18:49:23  -17.590693     3.5e-03
iter: 176  18:49:25  -17.590677     1.1e-02
iter: 177  18:49:27  -17.590659     1.1e-02
iter: 178  18:49:30  -17.590664     2.1e-04

Unoccupied orbitals converged after 178 iterations

Converged after 47 iterations.

Dipole moment: (-0.000003, 0.000146, 0.212106) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.683931)
   1 C  ( 0.000000,  0.000000,  0.030472)
   2 H  ( 0.000000,  0.000000, -0.047112)
   3 H  ( 0.000000,  0.000000, -0.047112)

Energy contributions relative to reference atoms: (reference = -3093.460741)

Kinetic:         +6.037333
Potential:       -8.399762
External:        +0.000000
XC:             -12.346207
Entropy (-ST):   +0.000000
Local:           +0.342140
SIC:             +3.840011
--------------------------
Free energy:    -10.526484
Extrapolated:   -10.526484

Spin contamination: 0.123982 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -39.92226    1.00000    -41.44377    1.00000
    1    -27.15674    1.00000    -28.07065    1.00000
    2    -23.64613    1.00000    -25.61023    1.00000
    3    -22.26278    1.00000    -24.48753    1.00000
    4    -21.68195    1.00000    -23.35201    1.00000
    5    -10.99704    0.00000    -20.02485    1.00000
    6     -7.51290    0.00000     -2.65959    1.00000
    7     -1.74684    0.00000     -7.60371    0.00000
    8     -1.03806    0.00000     -2.64620    0.00000
    9     -0.45248    0.00000     -1.68844    0.00000
   10     -0.05285    0.00000     -1.00045    0.00000
   11      0.20590    0.00000     -0.56272    0.00000
   12      0.44297    0.00000     -0.46109    0.00000
   13      0.66640    0.00000     -0.41090    0.00000
   14      0.68293    0.00000     -0.25592    0.00000
   15      0.69623    0.00000     -0.17591    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    3    -29.98801    1.00000    0    -29.78158    1.00000
    4    -27.83803    1.00000    4    -29.77575    1.00000
    0    -27.83798    1.00000    5    -27.09829    1.00000
    2    -24.50294    1.00000    3    -27.09766    1.00000
    1    -24.50291    1.00000    2    -24.56015    1.00000
    5    -10.98974    0.00000    1    -24.56002    1.00000
    6     -7.50872    0.00000    7     -6.60093    0.00000
    7     -1.62371    0.00000    6     -2.77518    1.00000
    8     -0.89248    0.00000    8     -2.55154    0.00000
    9     -0.07380    0.00000    9     -2.31880    0.00000
   10      0.02902    0.00000   14     -0.94629    0.00000
   14      0.23449    0.00000   15     -0.58603    0.00000
   15      0.34397    0.00000   10     -0.51608    0.00000
   13      0.43113    0.00000   12     -0.47576    0.00000
   11      0.44381    0.00000   11     -0.41530    0.00000
   12      0.50029    0.00000   13     -0.39462    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.856988 -10.241878  -0.384890    1.000  1.000
band:   1    9.111092  -9.417380  -0.306288    1.000  1.000
band:   2    9.111076  -9.417369  -0.306293    1.000  1.000
band:   3   12.154703 -12.607622  -0.452919    1.000  1.000
band:   4    9.856994 -10.241883  -0.384889    1.000  1.000
---------------------------------------------------------
Total       50.090853 -51.926132  -1.835279


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.643456 -10.954768  -0.311312    1.000  1.000
band:   1    9.971637 -10.109713  -0.138076    1.000  1.000
band:   2    9.971657 -10.109730  -0.138074    1.000  1.000
band:   3   11.700006 -12.056783  -0.356777    1.000  1.000
band:   4   10.642537 -10.953951  -0.311414    1.000  1.000
band:   5   11.700019 -12.056754  -0.356735    1.000  1.000
band:   6    1.942008  -2.334352  -0.392344    1.000  1.000
---------------------------------------------------------
Total       66.571319 -68.576051  -2.004732


Fermi level: inf

Writing to triplet.gpw (mode='all')

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            3.803     0.003   0.0% |
 Atomic:                                0.000     0.000   0.0% |
  XC Correction:                        0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:         0.001     0.001   0.0% |
 Communicate:                           0.150     0.150   0.0% |
 Hartree integrate/restrict:            0.190     0.190   0.0% |
 Initialize Hamiltonian:                0.000     0.000   0.0% |
 Poisson:                               0.710     0.069   0.0% |
  Communicate from 1D:                  0.137     0.137   0.0% |
  Communicate from 2D:                  0.112     0.112   0.0% |
  Communicate to 1D:                    0.110     0.110   0.0% |
  Communicate to 2D:                    0.121     0.121   0.0% |
  FFT 1D:                               0.055     0.055   0.0% |
  FFT 2D:                               0.106     0.106   0.0% |
 XC 3D grid:                            2.727     2.727   0.0% |
 vbar:                                  0.022     0.022   0.0% |
LCAO initialization:                    2.891     2.240   0.0% |
 LCAO eigensolver:                      0.448     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.309     0.309   0.0% |
  Orbital Layouts:                      0.135     0.135   0.0% |
  Potential matrix:                     0.003     0.003   0.0% |
  Sum over cells:                       0.001     0.001   0.0% |
 LCAO to grid:                          0.101     0.101   0.0% |
 Set positions (LCAO WFS):              0.101     0.098   0.0% |
  Basic WFS set positions:              0.000     0.000   0.0% |
  Basis functions set positions:        0.000     0.000   0.0% |
  P tci:                                0.000     0.000   0.0% |
  ST tci:                               0.002     0.002   0.0% |
  mktci:                                0.001     0.001   0.0% |
Redistribute:                           0.001     0.001   0.0% |
SCF-cycle:                          21273.891     4.558   0.0% |
 Apply hamiltonian:                     0.411     0.411   0.0% |
 Direct Minimisation step:          21252.374   102.151   0.5% |
  Get Search Direction:               849.025   849.025   4.0% |-|
  Gradient unoccupied orbitals:       103.159    38.694   0.2% |
   Apply hamiltonian:                  42.548    42.548   0.2% |
   Orthonormalize:                     21.917     0.067   0.0% |
    calc_s_matrix:                      4.619     4.619   0.0% |
    inverse-cholesky:                   2.012     2.012   0.0% |
    projections:                        0.034     0.034   0.0% |
    rotate_psi_s:                      15.185    15.185   0.1% |
  Inner loop:                       20187.808   197.268   0.9% |
   Density:                             0.868     0.000   0.0% |
    Atomic density matrices:            0.155     0.155   0.0% |
    Mix:                                0.584     0.584   0.0% |
    Multipole moments:                  0.041     0.041   0.0% |
    Pseudo density:                     0.087     0.087   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Energy and gradients:            17001.247    52.794   0.2% |
    KS e/g grid calculations:        1114.759    24.968   0.1% |
     Apply hamiltonian:              1089.791  1089.791   5.1% |-|
    SIC e/g grid calculations:      15705.328    50.854   0.2% |
     Get Pseudo Potential:          13665.766 13665.766  64.0% |-------------------------|
     PAW:                            1988.709  1988.709   9.3% |---|
    Unitary gradients:                128.366   128.366   0.6% |
   Hamiltonian:                         9.070     0.003   0.0% |
    Atomic:                             0.000     0.000   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.001     0.001   0.0% |
    Communicate:                        0.278     0.278   0.0% |
    Hartree integrate/restrict:         0.312     0.312   0.0% |
    New Kinetic Energy:                 1.536     1.536   0.0% |
    Poisson:                            1.272     0.115   0.0% |
     Communicate from 1D:               0.199     0.199   0.0% |
     Communicate from 2D:               0.228     0.228   0.0% |
     Communicate to 1D:                 0.184     0.184   0.0% |
     Communicate to 2D:                 0.230     0.230   0.0% |
     FFT 1D:                            0.118     0.118   0.0% |
     FFT 2D:                            0.198     0.198   0.0% |
    XC 3D grid:                         5.655     5.655   0.0% |
    vbar:                               0.013     0.013   0.0% |
   Unitary matrix:                      0.653     0.653   0.0% |
   Update Kohn-Sham energy:          2978.702     0.073   0.0% |
    Density:                          237.411     0.034   0.0% |
     Atomic density matrices:          33.310    33.310   0.2% |
     Mix:                             170.166   170.166   0.8% |
     Multipole moments:                10.451    10.451   0.0% |
     Pseudo density:                   23.450    23.422   0.1% |
      Symmetrize density:               0.027     0.027   0.0% |
    Hamiltonian:                     2741.217     1.672   0.0% |
     Atomic:                            0.255     0.239   0.0% |
      XC Correction:                    0.016     0.016   0.0% |
     Calculate atomic Hamiltonians:     0.205     0.205   0.0% |
     Communicate:                      92.932    92.932   0.4% |
     Hartree integrate/restrict:       81.544    81.544   0.4% |
     New Kinetic Energy:              426.066   426.066   2.0% ||
     Poisson:                         380.980    24.339   0.1% |
      Communicate from 1D:             64.450    64.450   0.3% |
      Communicate from 2D:             60.126    60.126   0.3% |
      Communicate to 1D:               58.600    58.600   0.3% |
      Communicate to 2D:               78.753    78.753   0.4% |
      FFT 1D:                          33.337    33.337   0.2% |
      FFT 2D:                          61.376    61.376   0.3% |
     XC 3D grid:                     1751.860  1751.860   8.2% |--|
     vbar:                              5.703     5.703   0.0% |
   projections:                         0.000     0.000   0.0% |
  Orthonormalize:                      10.231     0.056   0.0% |
   calc_s_matrix:                       1.799     1.799   0.0% |
   inverse-cholesky:                    3.507     3.507   0.0% |
   projections:                         0.021     0.021   0.0% |
   rotate_psi_s:                        4.849     4.849   0.0% |
 Inner loop:                           11.860     0.995   0.0% |
  Energy and gradients:                 8.949     0.067   0.0% |
   KS e/g grid calculations:            0.397     0.023   0.0% |
    Apply hamiltonian:                  0.374     0.374   0.0% |
   SIC e/g grid calculations:           8.422     0.111   0.0% |
    Get Pseudo Potential:               6.245     6.245   0.0% |
    PAW:                                2.065     2.065   0.0% |
   Unitary gradients:                   0.064     0.064   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              1.915     0.000   0.0% |
   Density:                             0.103     0.000   0.0% |
    Atomic density matrices:            0.024     0.024   0.0% |
    Mix:                                0.056     0.056   0.0% |
    Multipole moments:                  0.000     0.000   0.0% |
    Pseudo density:                     0.022     0.022   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         1.812     0.005   0.0% |
    Atomic:                             0.000     0.000   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.001     0.001   0.0% |
    Communicate:                        0.063     0.063   0.0% |
    Hartree integrate/restrict:         0.060     0.060   0.0% |
    New Kinetic Energy:                 0.133     0.133   0.0% |
    Poisson:                            0.277     0.015   0.0% |
     Communicate from 1D:               0.044     0.044   0.0% |
     Communicate from 2D:               0.041     0.041   0.0% |
     Communicate to 1D:                 0.041     0.041   0.0% |
     Communicate to 2D:                 0.052     0.052   0.0% |
     FFT 1D:                            0.027     0.027   0.0% |
     FFT 2D:                            0.057     0.057   0.0% |
    XC 3D grid:                         1.264     1.264   0.0% |
    vbar:                               0.009     0.009   0.0% |
 Orthonormalize:                        0.502     0.000   0.0% |
  Orthonormalize:                       0.502     0.001   0.0% |
   calc_s_matrix:                       0.060     0.060   0.0% |
   inverse-cholesky:                    0.296     0.296   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.145     0.145   0.0% |
 SIC e/g grid calculations:             4.187     0.125   0.0% |
  Get Pseudo Potential:                 3.048     3.048   0.0% |
  PAW:                                  1.014     1.014   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                 87.533    87.533   0.4% |
--------------------------------------------------------------
Total:                                        21368.119 100.0%

Memory usage: 2.04 GiB
Date: Sat Aug 26 18:49:51 2023
