
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
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 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-26
Date:   Tue Oct 17 17:13:46 2023
Arch:   x86_64
Pid:    231428
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fromg/sixthext/10
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: TPSS

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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: 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 TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 133.59 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 36
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: False,
                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}

Input parameters:
  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}

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

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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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.)

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
 

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

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.68 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 36
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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         iter
                         energy  eigst   dens             inner loop
iter:   1 17:14:33   -18.483509  -1.08  -5.51c   -0.0000           7
iter:   2 17:14:57   -18.488858  -0.73  -5.13c   +0.0000          11
iter:   3 17:15:15   -18.488562c -0.75  -5.04c   -0.0000           8
iter:   4 17:15:31   -18.491295c -1.44  -5.72c   -0.0000           7
iter:   5 17:15:45   -18.491681c -1.23  -5.23c   -0.0000           6
iter:   6 17:15:54   -18.492126c -1.65  -4.88c   -0.0000           4
iter:   7 17:16:14   -18.491867c -1.01  -5.22c   +0.0000           9
iter:   8 17:16:36   -18.492118c -1.35  -5.03c   +0.0000          10
iter:   9 17:16:48   -18.491916c -1.38  -5.70c   -0.0000           5
iter:  10 17:17:05   -18.491548c -1.44  -4.58c   +0.0000           8
iter:  11 17:17:17   -18.490918c -1.43  -4.66c   -0.0000           5
iter:  12 17:17:33   -18.490424c -1.31  -4.74c   -0.0000           7
iter:  13 17:17:46   -18.490485c -1.54  -5.00c   -0.0000           6
iter:  14 17:17:55   -18.490471c -1.68  -5.39c   -0.0000           4
iter:  15 17:18:18   -18.489860c -1.71  -5.33c   -0.0000          10
iter:  16 17:18:25   -18.489844c -2.07  -3.94    -0.0000           3
iter:  17 17:18:32   -18.489521c -1.67  -4.92c   -0.0000           3
iter:  18 17:18:41   -18.489154c -1.51  -5.14c   -0.0000           4
iter:  19 17:18:51   -18.489187c -1.68  -4.93c   -0.0000           4
iter:  20 17:19:02   -18.489198c -1.73  -5.50c   +0.0000           5
iter:  21 17:19:09   -18.488973c -1.72  -4.38c   -0.0000           3
iter:  22 17:19:21   -18.488819c -1.84  -4.87c   +0.0000           5
iter:  23 17:19:28   -18.488729c -1.94  -4.10c   +0.0000           3
iter:  24 17:19:37   -18.488707c -2.13  -5.32c   +0.0000           4
iter:  25 17:19:49   -18.488671c -2.08  -4.93c   -0.0000           5
iter:  26 17:19:58   -18.488664c -2.23  -5.61c   +0.0000           4
iter:  27 17:20:10   -18.488611c -2.29  -5.06c   -0.0000           5
iter:  28 17:20:13   -18.488499c -1.99  -4.55c   -0.0000           1
iter:  29 17:20:22   -18.488482c -2.10  -5.20c   +0.0000           4
iter:  30 17:20:25   -18.488531c -2.37  -5.04c   +0.0000           1
iter:  31 17:20:32   -18.488539c -2.63  -4.34c   +0.0000           3
iter:  32 17:20:41   -18.488555c -2.83  -5.47c   +0.0000           4
iter:  33 17:20:53   -18.488537c -2.68  -5.05c   +0.0000           5
iter:  34 17:20:56   -18.488448c -2.30  -4.57c   +0.0000           1
iter:  35 17:21:05   -18.488392c -2.29  -5.07c   +0.0000           4
iter:  36 17:21:08   -18.488365c -2.59  -4.84c   +0.0000           1
iter:  37 17:21:11   -18.488361c -2.72  -5.05c   +0.0000           1
iter:  38 17:21:27   -18.488366c -2.89  -5.27c   +0.0000           7
iter:  39 17:21:40   -18.488386c -2.94  -5.26c   +0.0000           6
iter:  40 17:21:48   -18.488381c -2.66  -4.45c   +0.0000           3
iter:  41 17:22:01   -18.488382c -2.84  -5.91c   +0.0000           6
iter:  42 17:22:08   -18.488345c -2.32  -4.47c   +0.0000           3
iter:  43 17:22:11   -18.488341c -2.81  -5.47c   +0.0000           1
iter:  44 17:22:14   -18.488338c -2.79  -5.34c   +0.0000           1
iter:  45 17:22:17   -18.488299c -2.39  -4.96c   +0.0000           1
iter:  46 17:22:20   -18.488303c -2.90  -5.63c   +0.0000           1
iter:  47 17:22:29   -18.488299c -2.88  -5.35c   +0.0000           4
iter:  48 17:22:49   -18.488284c -2.80  -5.78c   +0.0000           9
iter:  49 17:23:07   -18.488243c -2.32  -5.55c   +0.0000           8
iter:  50 17:23:25   -18.488119c -1.74  -5.75c   +0.0000           8
iter:  51 17:23:34   -18.488126c -1.80  -5.35c   +0.0000           4
iter:  52 17:23:46   -18.488264c -1.59  -5.02c   +0.0000           5
iter:  53 17:24:02   -18.488326c -1.98  -5.40c   +0.0000           7
iter:  54 17:24:19   -18.488274c -2.07  -5.11c   +0.0000           8
iter:  55 17:24:31   -18.488246c -2.37  -5.14c   +0.0000           5
iter:  56 17:24:34   -18.488240c -1.96  -4.93c   +0.0000           1
iter:  57 17:24:37   -18.488234c -2.25  -5.91c   +0.0000           1
iter:  58 17:24:44   -18.488228c -2.51  -4.31c   +0.0000           3
iter:  59 17:24:47   -18.488228c -2.49  -5.60c   +0.0000           1
iter:  60 17:25:01   -18.488210c -1.90  -4.81c   +0.0000           6
iter:  61 17:25:10   -18.488157c -1.73  -5.28c   +0.0000           4
iter:  62 17:25:24   -18.488033c -0.77  -5.41c   -0.0000           6
iter:  63 17:25:39   -18.487830c +0.12  -5.15c   +0.0000           7
iter:  64 17:25:57   -18.485787c -0.64  -5.20c   +0.0000           8
iter:  65 17:26:15   -18.487702c -1.10  -5.12c   +0.0000           8
iter:  66 17:26:39   -18.487565c -0.78  -4.98c   -0.0000          11
iter:  67 17:26:53   -18.488074c -1.25  -5.29c   -0.0000           6
iter:  68 17:27:02   -18.488173c -1.08  -5.09c   -0.0000           4
iter:  69 17:27:12   -18.488311c -2.03  -5.86c   -0.0000           4
iter:  70 17:27:15   -18.488317c -2.54  -5.56c   -0.0000           1
iter:  71 17:27:17   -18.488316c -2.98  -5.77c   -0.0000           1
iter:  72 17:27:20   -18.488303c -3.17  -5.61c   -0.0000           1
iter:  73 17:27:23   -18.488281c -3.19  -5.61c   -0.0000           1
iter:  74 17:27:26   -18.488265c -3.18  -5.54c   -0.0000           1
iter:  75 17:27:29   -18.488257c -3.31  -5.54c   -0.0000           1
iter:  76 17:27:32   -18.488237c -3.21  -5.33c   -0.0000           1
iter:  77 17:27:46   -18.488213c -2.88  -5.38c   -0.0000           6
iter:  78 17:27:55   -18.488125c -2.21  -5.10c   -0.0000           4
iter:  79 17:27:58   -18.488180c -2.96  -5.31c   -0.0000           1
iter:  80 17:28:01   -18.488198c -3.28  -5.66c   -0.0000           1
iter:  81 17:28:15   -18.488187c -3.02  -5.47c   -0.0000           6
iter:  82 17:28:30   -18.488169c -2.84  -5.66c   -0.0000           7
iter:  83 17:28:52   -18.488139c -2.56  -4.63c   -0.0000          10
iter:  84 17:28:55   -18.488139c -2.59  -5.16c   -0.0000           1
iter:  85 17:28:58   -18.488143c -2.34  -5.24c   -0.0000           1
iter:  86 17:29:01   -18.488147c -2.51  -5.60c   -0.0000           1
iter:  87 17:29:04   -18.488149c -2.53  -5.39c   -0.0000           1
iter:  88 17:29:07   -18.488149c -3.13  -5.84c   -0.0000           1
iter:  89 17:29:10   -18.488144c -3.46  -5.82c   -0.0000           1
iter:  90 17:29:13   -18.488134c -3.57  -5.80c   -0.0000           1
iter:  91 17:29:16   -18.488115c -3.47  -5.54c   -0.0000           1
iter:  92 17:29:19   -18.488087c -3.33  -5.35c   -0.0000           1
iter:  93 17:29:22   -18.488068c -3.08  -5.32c   -0.0000           1
iter:  94 17:29:25   -18.488083c -3.25  -5.93c   -0.0000           1
iter:  95 17:29:27   -18.488090c -3.11  -5.54c   -0.0000           1
iter:  96 17:29:30   -18.488092c -3.25  -5.99c   -0.0000           1
iter:  97 17:29:33   -18.488089c -3.07  -5.83c   -0.0000           1
iter:  98 17:29:36   -18.488079c -2.97  -5.80c   -0.0000           1
iter:  99 17:29:39   -18.488060c -3.11  -5.59c   -0.0000           1
iter: 100 17:29:42   -18.488047c -2.98  -5.67c   -0.0000           1
iter: 101 17:29:45   -18.488045c -2.82  -5.68c   -0.0000           1
iter: 102 17:29:48   -18.488035c -3.05  -5.81c   -0.0000           1
iter: 103 17:29:51   -18.488038c -3.31  -6.11c   -0.0000           1
iter: 104 17:29:54   -18.488036c -3.80  -6.25c   -0.0000           1
iter: 105 17:29:57   -18.488032c -4.02  -6.11c   -0.0000           1
iter: 106 17:30:11   -18.488017c -2.76  -5.65c   -0.0000           6
iter: 107 17:30:33   -18.487343c -0.56  -4.62c   +0.0000          10
iter: 108 17:30:57   -18.487710c -1.15  -5.70c   +0.0000          11
iter: 109 17:31:30   -18.473790  +0.21  -4.98c   -0.0000          15
iter: 110 17:31:54   -18.486419  -0.57  -5.22c   -0.0000          11
iter: 111 17:32:10   -18.481082  +0.06  -5.76c   -0.0000           7
iter: 112 17:32:26   -18.488404  -1.19  -4.92c   +0.0000           7
iter: 113 17:32:44   -18.488021  -0.84  -5.27c   +0.0000           8
iter: 114 17:33:08   -18.488400c -1.90  -3.88    +0.0000          11
iter: 115 17:33:37   -18.488371c -2.11  -4.86c   -0.0000          13
iter: 116 17:33:44   -18.488179c -1.93  -4.67c   -0.0000           3
iter: 117 17:33:53   -18.488235c -2.42  -5.19c   +0.0000           4
iter: 118 17:33:56   -18.488231c -2.75  -5.52c   +0.0000           1
iter: 119 17:33:59   -18.488211c -2.82  -5.43c   +0.0000           1
iter: 120 17:34:02   -18.488170c -2.75  -5.31c   +0.0000           1
iter: 121 17:34:05   -18.488124c -2.58  -5.30c   +0.0000           1
iter: 122 17:34:08   -18.488132c -2.90  -5.88c   +0.0000           1
iter: 123 17:34:11   -18.488146c -3.14  -5.83c   +0.0000           1
iter: 124 17:34:14   -18.488141c -3.08  -5.50c   +0.0000           1
iter: 125 17:34:25   -18.488120c -2.25  -4.41c   +0.0000           5
iter: 126 17:34:34   -18.487790c -1.35  -5.24c   +0.0000           4
iter: 127 17:34:48   -18.488098c -0.80  -5.21c   +0.0000           6
iter: 128 17:35:02   -18.488033c -1.70  -5.43c   +0.0000           6
iter: 129 17:35:05   -18.488053c -1.91  -5.61c   +0.0000           1
iter: 130 17:35:12   -18.488103c -2.26  -4.02c   -0.0000           3
iter: 131 17:35:15   -18.488116c -2.53  -5.84c   -0.0000           1
iter: 132 17:35:18   -18.488146c -2.86  -5.36c   -0.0000           1
iter: 133 17:35:21   -18.488151c -2.91  -5.46c   -0.0000           1
iter: 134 17:35:24   -18.488153c -3.00  -5.31c   -0.0000           1
iter: 135 17:35:27   -18.488136c -3.22  -5.50c   -0.0000           1
iter: 136 17:35:29   -18.488121c -3.42  -5.51c   -0.0000           1
iter: 137 17:35:32   -18.488124c -3.61  -5.62c   -0.0000           1
iter: 138 17:35:46   -18.488121c -3.62  -5.63c   +0.0000           6
iter: 139 17:35:49   -18.488113c -3.53  -5.32c   +0.0000           1
iter: 140 17:35:52   -18.488090c -3.04  -4.92c   +0.0000           1
iter: 141 17:36:05   -18.488088c -2.97  -5.63c   +0.0000           6
iter: 142 17:36:08   -18.488074c -2.73  -4.92c   +0.0000           1
iter: 143 17:36:11   -18.488097c -2.83  -5.45c   +0.0000           1
iter: 144 17:36:14   -18.488088c -2.85  -5.14c   +0.0000           1
iter: 145 17:36:28   -18.488053c -2.55  -5.54c   +0.0000           6
iter: 146 17:36:41   -18.488007c -2.26  -5.10c   +0.0000           6
iter: 147 17:36:55   -18.487885c -1.90  -5.12c   +0.0000           6
iter: 148 17:37:09   -18.487965c -2.32  -5.33c   -0.0000           6
iter: 149 17:37:12   -18.487978c -2.81  -5.61c   -0.0000           1
iter: 150 17:37:14   -18.487977c -3.22  -5.54c   -0.0000           1
iter: 151 17:37:17   -18.487966c -2.99  -5.18c   -0.0000           1
iter: 152 17:37:31   -18.487968c -3.40  -5.29c   -0.0000           6
iter: 153 17:37:34   -18.487967c -3.24  -5.08c   -0.0000           1
iter: 154 17:37:48   -18.487966c -3.20  -5.43c   -0.0000           6
iter: 155 17:38:10   -18.487954c -2.82  -4.88c   -0.0000          10
iter: 156 17:38:38   -18.487939c -2.58  -5.19c   -0.0000          13
iter: 157 17:38:52   -18.487928c -2.68  -5.08c   -0.0000           6
iter: 158 17:39:16   -18.487911c -2.46  -5.33c   -0.0000          11
iter: 159 17:39:45   -18.487781c -1.82  -4.22c   -0.0000          13
iter: 160 17:40:14   -18.487557c -1.48  -4.35c   -0.0000          13
iter: 161 17:40:46   -18.486940c -1.06  -5.32c   -0.0000          15
iter: 162 17:41:19   -18.486462c -0.81  -4.25c   -0.0000          15
iter: 163 17:41:52   -18.486003c -0.72  -5.34c   -0.0000          15
iter: 164 17:42:31   -18.484391c -0.47  -5.97c   -0.0000          18
iter: 165 17:43:11   -18.472127  +0.10  -5.84c   -0.0000          18
iter: 166 17:43:50   -18.462667  +0.32  -5.24c   -0.0000          18
iter: 167 17:44:30   -18.010687  +1.60  -5.04c   -0.0000          18
iter: 168 17:45:14   -16.937058  +2.07  -5.21c   -0.0000          20
iter: 169 17:45:53   -15.327217  +2.32  -4.95c   -0.0000          18
iter: 170 17:46:15   -13.357454  +2.50  -2.19    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 171 17:46:51   -13.707199  +1.80  -3.98    +0.0000           9
iter: 172 17:47:13   -15.411591  +1.89  -3.24    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 173 17:47:53   -18.366607  +1.23  -4.14c   -0.0000           8
iter: 174 17:48:10   -18.619661  +0.82  -4.67c   -0.0000           8
iter: 175 17:48:26   -18.670510  +0.86  -4.07c   -0.0000           7
iter: 176 17:48:44   -18.646710  +1.16  -4.77c   -0.0000           8
iter: 177 17:49:00   -18.705676  +0.70  -4.07c   -0.0000           7
iter: 178 17:49:16   -18.715088  +0.82  -4.34c   +0.0000           7
iter: 179 17:49:32   -18.648677  +1.34  -3.75    +0.0000           7
iter: 180 17:49:50   -18.673912  +1.34  -3.98    +0.0000           8
iter: 181 17:50:08   -18.740936  +0.89  -4.02c   +0.0000           8
iter: 182 17:50:26   -18.718285  +1.08  -4.22c   +0.0000           8
iter: 183 17:50:44   -18.787716  +0.09  -4.66c   +0.0000           8
iter: 184 17:51:04   -18.766375  +0.92  -4.73c   +0.0000           9
iter: 185 17:51:26   -18.748449  +1.04  -1.78    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 186 17:52:02   -16.450155  +0.51  -4.89c   +0.0000           8
iter: 187 17:52:22   -17.135702  +1.17  -4.72c   +0.0000           9
iter: 188 17:52:42   -17.148988  +2.14  -4.73c   +0.0000           9
iter: 189 17:53:04   -16.897578  +2.37  -3.99    +0.0000          10
iter: 190 17:53:27   -17.879980  +1.27  -4.10c   +0.0000          10
iter: 191 17:53:49   -17.859282  +1.74  -4.89c   +0.0000          10
iter: 192 17:54:13   -17.647078  +2.08  -4.81c   +0.0000          11
iter: 193 17:54:38   -17.879643  +1.91  -4.13c   +0.0000          11
iter: 194 17:55:02   -18.268845  +1.04  -4.22c   +0.0000          11
iter: 195 17:55:27   -18.342445  +0.47  -4.77c   +0.0000          11
iter: 196 17:55:51   -18.342407  +0.97  -4.27c   +0.0000          11
iter: 197 17:56:20   -18.288436  +1.38  -4.65c   +0.0000          13
iter: 198 17:56:51   -18.264398  +1.64  -4.33c   +0.0000          14
iter: 199 17:57:15   -18.344665  +1.29  -4.64c   +0.0000          11
iter: 200 17:57:42   -18.410028  +0.70  -4.43c   +0.0000          12
iter: 201 17:58:10   -18.453123  +0.24  -4.89c   +0.0000          13
iter: 202 17:58:45   -18.366578  +1.40  -4.77c   +0.0000          16
iter: 203 17:59:10   -18.463408  +0.34  -4.66c   +0.0000          11
iter: 204 17:59:39   -18.471872  +0.48  -5.11c   +0.0000          13
iter: 205 18:00:03   -18.480221  +0.26  -4.31c   +0.0000          11
iter: 206 18:00:30   -18.483955  +0.11  -4.93c   +0.0000          12
iter: 207 18:01:01   -18.476092  +0.62  -3.61    +0.0000          14
iter: 208 18:01:25   -18.491654  -0.03  -3.87    +0.0000          11
iter: 209 18:01:51   -18.496846  -0.23  -4.22c   +0.0000          12
iter: 210 18:02:22   -18.491722c +0.43  -3.59    +0.0000          14
iter: 211 18:06:01   -18.477230  +0.50  -2.29    +0.0000         101
iter: 212 18:12:33   -18.633965  +1.47  -1.77    +0.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter: 213 18:13:13   -18.436575  +1.14  -4.09c   +0.0000          10
iter: 214 18:13:33   -18.497321  +0.43  -4.62c   +0.0000           9
iter: 215 18:13:51   -18.500445  +0.42  -3.27    -0.0000           8
iter: 216 18:14:07   -18.509200  -0.25  -4.47c   -0.0000           7
iter: 217 18:14:25   -18.511816  -0.46  -4.62c   -0.0000           8
iter: 218 18:14:42   -18.510451c -0.03  -4.61c   +0.0000           8
iter: 219 18:18:21   -18.502967  +0.22  -1.82    +0.0000         101
iter: 220 18:18:41   -18.502599  +0.20  -5.06c   +0.0000           9
iter: 221 18:18:59   -18.510005  +0.34  -4.78c   -0.0000           8
iter: 222 18:19:21   -18.459522  +1.08  -3.78    +0.0000          10
iter: 223 18:19:48   -18.447956  +0.94  -5.42c   +0.0000          12
iter: 224 18:20:11   -18.438199  +1.35  -4.18c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 225 18:20:53   -15.854756  +2.08  -4.62c   +0.0000          11
iter: 226 18:21:13   -14.147955  +2.73  -4.99c   +0.0000           9
iter: 227 18:21:39   -10.903282  +2.42  -4.75c   +0.0000          12
iter: 228 18:22:02    -9.568466  +2.04  -3.76    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 229 18:22:40   -14.860325  +2.83  -2.32    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 230 18:24:23   -15.149209  +2.76  -2.34    -0.0000          40
MOM has detected variational collapse, occupied orbitals have changed
iter: 231 18:25:06   -17.592977  +1.96  -5.14c   +0.0000          12
iter: 232 18:25:28   -17.907791  +1.94  -5.01c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 233 18:26:13   -17.383500  +1.59  -4.58c   +0.0000          13
iter: 234 18:26:39   -17.496125  +1.63  -4.73c   +0.0000          12
iter: 235 18:26:59   -14.075591  +2.82  -4.98c   +0.0000           9
iter: 236 18:27:43   -15.825145  +2.62  -2.81    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 237 18:28:21   -15.753983  +2.61  -1.91    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 238 18:28:54   -18.088664  +1.07  -4.43c   +0.0000           8
iter: 239 18:29:16   -18.211319  +1.37  -4.39c   +0.0000          10
iter: 240 18:29:47   -18.453098  +1.01  -4.42c   +0.0000          14
iter: 241 18:30:10   -18.425040  +1.23  -1.83    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 242 18:30:57   -17.899057  +1.55  -4.88c   +0.0000          14
iter: 243 18:32:57   -18.100186  +1.39  -5.10c   +0.0000          56
iter: 244 18:33:28   -18.154877  +1.18  -4.78c   +0.0000          14
iter: 245 18:33:59   -18.279148  +0.66  -4.54c   +0.0000          14
iter: 246 18:34:30   -18.137298  +1.45  -4.00    +0.0000          14
iter: 247 18:35:03   -18.172103  +1.17  -4.96c   +0.0000          15
iter: 248 18:35:32   -18.132266  +0.59  -4.33c   +0.0000          13
iter: 249 18:35:54   -18.470595  +0.29  -1.86    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 250 18:36:43   -18.289929  +1.14  -4.42c   +0.0000          15
iter: 251 18:37:05   -18.392203  +0.76  -5.11c   -0.0000          10
iter: 252 18:37:34   -18.428251  +0.51  -4.15c   -0.0000          13
iter: 253 18:41:11   -18.405581  +0.74  -1.83    -0.0000         101
iter: 254 18:41:42   -18.385380  +1.38  -4.87c   -0.0000          14
iter: 255 18:42:07   -18.442363  +0.69  -4.39c   -0.0000          11
iter: 256 18:42:27   -18.460193  -0.17  -4.20c   -0.0000           9
iter: 257 18:42:45   -18.457651  +0.41  -4.42c   -0.0000           8
iter: 258 18:43:09   -18.458121c +0.34  -4.09c   -0.0000          11
iter: 259 18:43:33   -18.452897c +0.46  -3.48    -0.0000          11
iter: 260 18:44:02   -18.445832  +0.62  -4.43c   -0.0000          13
iter: 261 18:44:29   -18.467163  +0.40  -4.41c   -0.0000          12
iter: 262 18:45:13   -18.540381  +1.01  -3.10    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 263 18:45:52   -18.463644  +0.72  -3.55    +0.0000          10
iter: 264 18:46:12   -18.485926  -0.54  -4.91c   +0.0000           9
iter: 265 18:46:30   -18.486511  -0.16  -3.79    +0.0000           8
iter: 266 18:46:48   -18.486696c -0.11  -3.51    +0.0000           8
iter: 267 18:47:08   -18.487835c -0.36  -3.98    +0.0000           9
iter: 268 18:47:28   -18.489033c -0.46  -4.60c   +0.0000           9
iter: 269 18:47:46   -18.489873c -0.58  -3.04    +0.0000           8
iter: 270 18:48:04   -18.490643c -0.99  -4.53c   -0.0000           8
iter: 271 18:48:22   -18.490528c -0.81  -5.60c   +0.0000           8
iter: 272 18:48:38   -18.491022c -1.13  -4.04c   +0.0000           7
iter: 273 18:48:56   -18.490838c -1.05  -3.54    +0.0000           8
iter: 274 18:49:18   -18.490218c -0.96  -4.20c   +0.0000          10
iter: 275 18:49:27   -18.489437c -0.98  -4.38c   -0.0000           4
iter: 276 18:49:37   -18.488716c -0.91  -4.14c   -0.0000           4
iter: 277 18:49:55   -18.488575c -0.86  -3.70    +0.0000           8
iter: 278 18:50:13   -18.489202c -1.01  -4.12c   +0.0000           8
iter: 279 18:50:30   -18.489341c -1.12  -3.86    +0.0000           8
iter: 280 18:50:48   -18.489427c -1.15  -4.40c   +0.0000           8
iter: 281 18:51:08   -18.489535c -1.55  -4.45c   +0.0000           9
iter: 282 18:51:13   -18.489480c -1.40  -3.99    +0.0000           2
iter: 283 18:51:25   -18.489303c -1.41  -3.86    +0.0000           5
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iter: 751 20:10:49   -18.488084c -5.18  -5.69c   -0.0000           1
iter: 752 20:10:52   -18.488084c -5.77  -6.41c   -0.0000           1
iter: 753 20:10:55   -18.488084c -5.41  -6.37c   -0.0000           1
iter: 754 20:10:58   -18.488084c -5.13  -6.01c   -0.0000           1
iter: 755 20:11:01   -18.488083c -5.34  -6.30c   -0.0000           1
iter: 756 20:11:04   -18.488082c -4.74  -5.78c   -0.0000           1
iter: 757 20:11:07   -18.488082c -4.88  -6.00c   -0.0000           1
iter: 758 20:11:10   -18.488083c -4.85  -6.37c   -0.0000           1
iter: 759 20:11:13   -18.488084c -5.18  -6.26c   -0.0000           1
iter: 760 20:11:16   -18.488083c -5.47  -6.45c   -0.0000           1
iter: 761 20:11:19   -18.488084c -5.08  -5.99c   -0.0000           1
iter: 762 20:11:21   -18.488084c -4.81  -6.22c   -0.0000           1
iter: 763 20:11:24   -18.488086c -4.18  -5.64c   -0.0000           1
iter: 764 20:11:27   -18.488086c -4.56  -6.82c   -0.0000           1
iter: 765 20:11:30   -18.488086c -5.26  -5.95c   -0.0000           1
iter: 766 20:11:33   -18.488086c -4.47  -6.19c   -0.0000           1
iter: 767 20:11:36   -18.488090c -4.41  -5.36c   -0.0000           1
iter: 768 20:11:39   -18.488089c -4.91  -5.84c   -0.0000           1
iter: 769 20:11:42   -18.488088c -5.51  -5.92c   -0.0000           1
iter: 770 20:11:45   -18.488089c -4.67  -5.61c   -0.0000           1
iter: 771 20:11:50   -18.488091c -4.74  -5.42c   -0.0000           2
iter: 772 20:11:53   -18.488089c -4.92  -5.99c   -0.0000           1
iter: 773 20:11:56   -18.488087c -4.93  -6.00c   -0.0000           1
iter: 774 20:11:59   -18.488087c -5.19  -6.27c   -0.0000           1
iter: 775 20:12:02   -18.488087c -5.38  -6.21c   -0.0000           1
iter: 776 20:12:04   -18.488085c -5.09  -6.11c   -0.0000           1
iter: 777 20:12:09   -18.488082c -4.39  -5.42c   -0.0000           2
iter: 778 20:12:12   -18.488082c -4.70  -6.37c   -0.0000           1
iter: 779 20:12:15   -18.488084c -5.21  -6.07c   -0.0000           1
iter: 780 20:12:18   -18.488084c -5.40  -6.12c   -0.0000           1
iter: 781 20:12:21   -18.488085c -5.33  -5.85c   -0.0000           1
iter: 782 20:12:24   -18.488084c -4.79  -5.54c   -0.0000           1
iter: 783 20:12:31   -18.488083c -4.68  -5.05c   -0.0000           3
iter: 784 20:12:34   -18.488081c -5.03  -5.81c   -0.0000           1
iter: 785 20:12:41   -18.488078c -4.79  -5.18c   -0.0000           3
iter: 786 20:12:44   -18.488079c -4.51  -6.11c   -0.0000           1
iter: 787 20:12:47   -18.488080c -5.03  -6.26c   -0.0000           1
iter: 788 20:12:50   -18.488082c -5.18  -6.43c   -0.0000           1
iter: 789 20:12:53   -18.488083c -5.24  -6.33c   -0.0000           1
iter: 790 20:12:56   -18.488084c -5.06  -5.84c   -0.0000           1
iter: 791 20:12:59   -18.488085c -4.78  -6.02c   -0.0000           1
iter: 792 20:13:02   -18.488085c -5.06  -6.31c   -0.0000           1
iter: 793 20:13:07   -18.488087c -4.92  -5.24c   -0.0000           2
iter: 794 20:13:10   -18.488087c -5.02  -6.11c   -0.0000           1
iter: 795 20:13:13   -18.488088c -4.76  -5.84c   -0.0000           1
iter: 796 20:13:16   -18.488088c -5.26  -6.19c   -0.0000           1
iter: 797 20:13:18   -18.488088c -5.16  -6.19c   -0.0000           1
iter: 798 20:13:21   -18.488088c -4.78  -6.04c   -0.0000           1
iter: 799 20:13:24   -18.488088c -4.93  -5.74c   -0.0000           1
iter: 800 20:13:27   -18.488088c -5.44  -6.32c   -0.0000           1
iter: 801 20:13:30   -18.488088c -5.05  -6.33c   -0.0000           1
iter: 802 20:13:33   -18.488087c -4.90  -5.94c   -0.0000           1
iter: 803 20:13:36   -18.488087c -5.44  -6.52c   -0.0000           1
iter: 804 20:13:39   -18.488088c -5.80  -5.95c   -0.0000           1
iter: 805 20:13:46   -18.488087c -4.58  -5.27c   -0.0000           3
iter: 806 20:13:49   -18.488087c -4.97  -6.16c   -0.0000           1
iter: 807 20:13:52   -18.488087c -5.82  -6.19c   -0.0000           1
iter: 808 20:13:55   -18.488087c -5.71  -6.49c   -0.0000           1
iter: 809 20:13:58   -18.488086c -5.23  -6.04c   -0.0000           1
iter: 810 20:14:01   -18.488086c -5.35  -6.26c   -0.0000           1
iter: 811 20:14:04   -18.488086c -5.28  -5.94c   -0.0000           1
iter: 812 20:14:11   -18.488083c -3.59  -4.79c   -0.0000           3
iter: 813 20:14:18   -18.488085c -4.69  -4.98c   -0.0000           3
iter: 814 20:14:21   -18.488087c -5.04  -5.76c   -0.0000           1
iter: 815 20:14:24   -18.488086c -5.50  -6.63c   -0.0000           1
iter: 816 20:14:27   -18.488086c -5.59  -5.88c   -0.0000           1
iter: 817 20:14:34   -18.488086c -4.56  -5.42c   -0.0000           3
iter: 818 20:14:37   -18.488086c -5.10  -5.62c   -0.0000           1
iter: 819 20:14:44   -18.488085c -3.85  -5.18c   -0.0000           3
iter: 820 20:14:49   -18.488085c -4.93  -5.30c   -0.0000           2
iter: 821 20:14:52   -18.488086c -4.90  -5.58c   -0.0000           1
iter: 822 20:14:58   -18.488086c -5.07  -5.32c   -0.0000           2
iter: 823 20:15:01   -18.488086c -5.40  -5.89c   -0.0000           1
iter: 824 20:15:08   -18.488085c -4.67  -5.13c   -0.0000           3
iter: 825 20:15:11   -18.488085c -5.35  -6.09c   -0.0000           1
iter: 826 20:15:14   -18.488086c -6.00c -5.99c   -0.0000           1

Occupied states converged after 2315 e/g evaluations
Unoccupied states are not converged.

Converged after 826 iterations.

Dipole moment: (0.001097, 0.000546, 0.051434) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.551004)
   1 C  ( 0.000000,  0.000000,  0.043625)
   2 H  ( 0.000000,  0.000000, -0.066439)
   3 H  ( 0.000000,  0.000000, -0.066439)

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

Kinetic:        +15.800501
Potential:      -18.215588
External:        +0.000000
XC:             -16.445550
Entropy (-ST):   +0.000000
Local:           +0.372552
SIC:             +0.000000
--------------------------
Free energy:    -18.488086
Extrapolated:   -18.488086

Spin contamination: 1.061804 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.05205    1.00000    -34.06140    1.00000
    1    -20.98768    1.00000    -21.50639    1.00000
    2    -17.16367    1.00000    -18.48275    1.00000
    3    -16.77444    1.00000    -17.28537    1.00000
    4    -15.54607    1.00000    -15.91266    1.00000
    5    -10.88985    0.00000    -13.54466    1.00000
    6     -7.08524    0.00000     -6.96812    0.00000
    7     -2.12742    0.00000     -2.08781    0.00000
    8     -1.49002    1.00000     -1.15004    0.00000
    9     -1.19713    0.00000     -0.84385    0.00000
   10     -1.01277    0.00000      0.04767    0.00000
   11      9.58258    0.00000      5.85262    0.00000
   12     11.27555    0.00000      9.54231    0.00000
   13     13.60799    0.00000     10.80569    0.00000
   14     15.40183    0.00000     13.21873    0.00000
   15     32.25666    0.00000     50.79640    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.041     0.041   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.962     0.002   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.266     0.266   0.0% |
 Hartree integrate/restrict:                 0.029     0.029   0.0% |
 Poisson:                                    0.162     0.009   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.029     0.029   0.0% |
  Communicate to 1D:                         0.027     0.027   0.0% |
  Communicate to 2D:                         0.034     0.034   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.021     0.021   0.0% |
 XC 3D grid:                                 1.495     1.495   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               10884.849     5.404   0.0% |
 Apply hamiltonian:                          0.236     0.236   0.0% |
 Density:                                    0.038     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.031     0.031   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               10873.445   102.287   0.9% |
  Get Search Direction:                    441.235   441.235   4.1% |-|
  Inner loop:                            10302.308   221.270   2.0% ||
   Energy and gradients:                  1194.378    38.837   0.4% |
    Unitary gradients:                      50.935    50.935   0.5% |
    e/g grid calculations:                1104.607    37.907   0.3% |
     Apply hamiltonian:                   1066.700  1066.700   9.8% |---|
   Unitary matrix:                           2.867     2.867   0.0% |
   Update Kohn-Sham energy:               8883.793     0.218   0.0% |
    Density:                               195.325     0.122   0.0% |
     Atomic density matrices:               19.050    19.050   0.2% |
     Mix:                                  151.656   151.656   1.4% ||
     Multipole moments:                      0.622     0.622   0.0% |
     Pseudo density:                        23.875    23.765   0.2% |
      Symmetrize density:                    0.111     0.111   0.0% |
    Hamiltonian:                          8688.250    11.061   0.1% |
     Atomic:                                 1.302     1.281   0.0% |
      XC Correction:                         0.021     0.021   0.0% |
     Calculate atomic Hamiltonians:          1.639     1.639   0.0% |
     Communicate:                          578.028   578.028   5.3% |-|
     Hartree integrate/restrict:           147.202   147.202   1.4% ||
     New Kinetic Energy:                    81.184    81.184   0.7% |
     Poisson:                              771.639    27.946   0.3% |
      Communicate from 1D:                 158.172   158.172   1.5% ||
      Communicate from 2D:                 148.115   148.115   1.4% ||
      Communicate to 1D:                   127.569   127.569   1.2% |
      Communicate to 2D:                   171.157   171.157   1.6% ||
      FFT 1D:                               47.540    47.540   0.4% |
      FFT 2D:                               91.140    91.140   0.8% |
     XC 3D grid:                          7078.175  7078.175  65.0% |-------------------------|
     vbar:                                  18.020    18.020   0.2% |
  Orthonormalize:                           27.615     0.359   0.0% |
   calc_s_matrix:                            3.671     3.671   0.0% |
   inverse-cholesky:                         4.144     4.144   0.0% |
   projections:                              0.231     0.231   0.0% |
   rotate_psi_s:                            19.210    19.210   0.2% |
 Hamiltonian:                                1.809     0.002   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.121     0.121   0.0% |
  Hartree integrate/restrict:                0.032     0.032   0.0% |
  New Kinetic Energy:                        0.017     0.017   0.0% |
  Poisson:                                   0.161     0.006   0.0% |
   Communicate from 1D:                      0.033     0.033   0.0% |
   Communicate from 2D:                      0.030     0.030   0.0% |
   Communicate to 1D:                        0.028     0.028   0.0% |
   Communicate to 2D:                        0.035     0.035   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.019     0.019   0.0% |
  XC 3D grid:                                1.472     1.472   0.0% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.034     0.000   0.0% |
  Orthonormalize:                            0.034     0.001   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.024     0.024   0.0% |
 Subspace diag:                              3.882     0.005   0.0% |
  calc_h_matrix:                             3.490     0.121   0.0% |
   Apply hamiltonian:                        3.369     3.369   0.0% |
  diagonalize:                               0.033     0.033   0.0% |
  rotate_psi:                                0.354     0.354   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.415     4.415   0.0% |
-------------------------------------------------------------------
Total:                                             10891.267 100.0%

Memory usage: 739.67 MiB
Date: Tue Oct 17 20:15:18 2023
