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

User:   aes38@compute-11
Date:   Mon Oct  2 16:05:05 2023
Arch:   x86_64
Pid:    1577680
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fromg/sixthext
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:  /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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: False,
                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: fixed-uniform}
  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: 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 

Occupation numbers: # Uniform distribution of occupation numbers 

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: 187.71 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: 237.75 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 16:05:47   -12.195693  +0.69  -4.97c   -2.0000           8
iter:   2 16:06:05   -14.331235  +0.46  -5.32c   -2.0000           8
iter:   3 16:06:26   -15.827568  +0.89  -3.40    -2.0000           9
iter:   4 16:06:46   -16.467643  +1.98  -4.45c   -2.0000           9
iter:   5 16:07:13   -15.017922  +2.76  -5.44c   -2.0000          12
iter:   6 16:07:40   -16.297861  +2.47  -5.09c   -2.0000          12
iter:   7 16:08:05   -17.607298  +2.00  -5.32c   -2.0000          11
iter:   8 16:08:27   -17.078227  +2.41  -5.17c   -2.0000          10
iter:   9 16:08:56   -18.034127  +1.63  -5.56c   -2.0000          13
iter:  10 16:09:17   -18.259977  +1.16  -5.36c   -2.0000           9
iter:  11 16:09:42   -18.258866  +1.39  -5.02c   -2.0000          11
iter:  12 16:10:04   -18.037467  +1.93  -5.35c   -2.0000          10
iter:  13 16:10:31   -18.407612  +0.83  -4.98c   -2.0000          12
iter:  14 16:10:52   -18.435097  +0.71  -5.62c   -2.0000           9
iter:  15 16:11:12   -18.452052  +0.61  -5.15c   -2.0000           9
iter:  16 16:11:34   -18.399429  +1.22  -5.14c   -2.0000          10
iter:  17 16:11:59   -18.467680  +0.38  -4.91c   -2.0000          11
iter:  18 16:12:20   -18.476351  +0.17  -4.96c   -2.0000           9
iter:  19 16:12:42   -18.480399  +0.04  -5.22c   -2.0000          10
iter:  20 16:13:07   -18.485983  -0.90  -5.05c   -2.0000          11
iter:  21 16:13:25   -18.485628c -0.37  -5.54c   -2.0000           8
iter:  22 16:13:44   -18.485401c -0.27  -5.20c   -2.0000           8
iter:  23 16:14:04   -18.486557c -0.44  -5.28c   -2.0000           9
iter:  24 16:14:18   -18.488122c -0.89  -5.47c   -2.0000           6
iter:  25 16:14:32   -18.488644c -1.01  -4.36c   -2.0000           6
iter:  26 16:14:43   -18.488523c -0.92  -4.80c   -2.0000           5
iter:  27 16:14:53   -18.488426c -0.93  -4.92c   -2.0000           4
iter:  28 16:15:02   -18.488605c -1.26  -4.62c   -2.0000           4
iter:  29 16:15:18   -18.488169c -1.10  -5.34c   -2.0000           7
iter:  30 16:15:28   -18.488103c -1.38  -4.85c   -2.0000           4
iter:  31 16:15:40   -18.486769c -0.85  -5.22c   -2.0000           5
iter:  32 16:15:53   -18.487334c -1.24  -5.03c   -2.0000           6
iter:  33 16:16:03   -18.487179c -1.31  -5.63c   -2.0000           4
iter:  34 16:16:12   -18.486669c -1.27  -5.15c   -2.0000           4
iter:  35 16:16:15   -18.486661c -1.71  -4.65c   -2.0000           1
iter:  36 16:16:27   -18.486581c -1.87  -5.08c   -2.0000           5
iter:  37 16:16:39   -18.486179c -1.70  -5.02c   -2.0000           5
iter:  38 16:16:41   -18.486035c -1.84  -4.48c   -2.0000           1
iter:  39 16:16:44   -18.486041c -2.01  -4.64c   -2.0000           1
iter:  40 16:16:47   -18.485887c -2.08  -4.43c   -2.0000           1
iter:  41 16:16:57   -18.485814c -2.00  -4.98c   -2.0000           4
iter:  42 16:17:00   -18.485778c -2.26  -4.61c   -2.0000           1
iter:  43 16:17:03   -18.485679c -2.29  -4.53c   -2.0000           1
iter:  44 16:17:06   -18.485651c -2.24  -4.63c   -2.0000           1
iter:  45 16:17:09   -18.485650c -2.52  -4.86c   -2.0000           1
iter:  46 16:17:12   -18.485661c -2.76  -4.96c   -2.0000           1
iter:  47 16:17:15   -18.485678c -2.88  -4.85c   -2.0000           1
iter:  48 16:17:17   -18.485699c -2.68  -4.81c   -2.0000           1
iter:  49 16:17:20   -18.485708c -2.55  -4.96c   -2.0000           1
iter:  50 16:17:23   -18.485699c -2.70  -4.89c   -2.0000           1
iter:  51 16:17:26   -18.485684c -2.91  -4.95c   -2.0000           1
iter:  52 16:17:29   -18.485648c -2.86  -4.93c   -2.0000           1
iter:  53 16:17:32   -18.485619c -2.86  -5.01c   -2.0000           1
iter:  54 16:17:35   -18.485601c -2.95  -4.99c   -2.0000           1
iter:  55 16:17:38   -18.485595c -3.17  -5.05c   -2.0000           1
iter:  56 16:17:41   -18.485600c -3.14  -5.00c   -2.0000           1
iter:  57 16:17:44   -18.485606c -2.76  -4.77c   -2.0000           1
iter:  58 16:17:47   -18.485621c -2.72  -4.85c   -2.0000           1
iter:  59 16:17:50   -18.485640c -2.96  -5.10c   -2.0000           1
iter:  60 16:17:53   -18.485645c -3.16  -5.21c   -2.0000           1
iter:  61 16:17:56   -18.485636c -3.23  -5.39c   -2.0000           1
iter:  62 16:17:59   -18.485628c -3.56  -5.59c   -2.0000           1
iter:  63 16:18:02   -18.485616c -3.64  -5.52c   -2.0000           1
iter:  64 16:18:05   -18.485607c -3.68  -5.54c   -2.0000           1
iter:  65 16:18:08   -18.485596c -3.42  -5.31c   -2.0000           1
iter:  66 16:18:11   -18.485590c -3.16  -5.16c   -2.0000           1
iter:  67 16:18:14   -18.485592c -2.98  -4.99c   -2.0000           1
iter:  68 16:18:17   -18.485601c -2.46  -4.65c   -2.0000           1
iter:  69 16:18:24   -18.485617c -2.26  -5.49c   -2.0000           3
iter:  70 16:18:27   -18.485671c -2.15  -4.90c   -2.0000           1
iter:  71 16:18:30   -18.485699c -2.63  -4.64c   -2.0000           1
iter:  72 16:18:40   -18.485626c -2.20  -5.37c   -2.0000           4
iter:  73 16:18:43   -18.485637c -2.66  -4.44c   -2.0000           1
iter:  74 16:18:46   -18.485646c -2.08  -5.18c   -2.0000           1
iter:  75 16:18:49   -18.485650c -3.54  -5.75c   -2.0000           1
iter:  76 16:18:52   -18.485653c -3.80  -5.51c   -2.0000           1
iter:  77 16:19:05   -18.485644c -2.58  -4.99c   -2.0000           6
iter:  78 16:19:08   -18.485641c -2.91  -5.75c   -2.0000           1
iter:  79 16:19:11   -18.485628c -2.74  -4.73c   -2.0000           1
iter:  80 16:19:14   -18.485642c -3.00  -5.45c   -2.0000           1
iter:  81 16:19:17   -18.485654c -2.32  -4.86c   -2.0000           1
iter:  82 16:19:20   -18.485652c -3.34  -5.55c   -2.0000           1
iter:  83 16:19:23   -18.485647c -3.45  -5.40c   -2.0000           1
iter:  84 16:19:26   -18.485643c -3.20  -5.36c   -2.0000           1
iter:  85 16:19:29   -18.485645c -3.69  -5.92c   -2.0000           1
iter:  86 16:19:32   -18.485645c -3.46  -5.55c   -2.0000           1
iter:  87 16:19:35   -18.485643c -3.28  -5.46c   -2.0000           1
iter:  88 16:19:38   -18.485632c -3.29  -5.31c   -2.0000           1
iter:  89 16:19:41   -18.485620c -3.17  -5.30c   -2.0000           1
iter:  90 16:19:44   -18.485621c -3.45  -5.65c   -2.0000           1
iter:  91 16:19:47   -18.485626c -3.58  -5.60c   -2.0000           1
iter:  92 16:19:50   -18.485638c -3.47  -5.50c   -2.0000           1
iter:  93 16:19:53   -18.485649c -3.31  -5.41c   -2.0000           1
iter:  94 16:19:56   -18.485652c -3.30  -5.56c   -2.0000           1
iter:  95 16:19:58   -18.485651c -3.56  -5.72c   -2.0000           1
iter:  96 16:20:12   -18.485645c -3.56  -5.06c   -2.0000           6
iter:  97 16:20:15   -18.485640c -3.56  -5.58c   -2.0000           1
iter:  98 16:20:18   -18.485634c -3.58  -5.53c   -2.0000           1
iter:  99 16:20:21   -18.485633c -3.61  -5.61c   -2.0000           1
iter: 100 16:20:24   -18.485637c -3.69  -5.51c   -2.0000           1
iter: 101 16:20:27   -18.485641c -3.44  -5.45c   -2.0000           1
iter: 102 16:20:30   -18.485647c -3.52  -5.70c   -2.0000           1
iter: 103 16:20:33   -18.485651c -3.78  -5.77c   -2.0000           1
iter: 104 16:20:36   -18.485651c -3.74  -5.70c   -2.0000           1
iter: 105 16:20:39   -18.485650c -3.91  -5.75c   -2.0000           1
iter: 106 16:20:42   -18.485646c -3.89  -5.69c   -2.0000           1
iter: 107 16:20:47   -18.485641c -3.68  -5.72c   -2.0000           2
iter: 108 16:20:50   -18.485636c -3.62  -5.51c   -2.0000           1
iter: 109 16:20:53   -18.485635c -3.68  -5.56c   -2.0000           1
iter: 110 16:21:07   -18.485641c -3.57  -5.16c   -2.0000           6
iter: 111 16:21:10   -18.485647c -3.53  -5.42c   -2.0000           1
iter: 112 16:21:13   -18.485653c -3.77  -5.76c   -2.0000           1
iter: 113 16:21:16   -18.485657c -3.88  -5.53c   -2.0000           1
iter: 114 16:21:19   -18.485656c -4.00  -5.71c   -2.0000           1
iter: 115 16:21:22   -18.485651c -4.07  -5.59c   -2.0000           1
iter: 116 16:21:24   -18.485648c -4.03  -5.65c   -2.0000           1
iter: 117 16:21:27   -18.485643c -3.97  -5.51c   -2.0000           1
iter: 118 16:21:30   -18.485642c -4.01  -5.57c   -2.0000           1
iter: 119 16:21:33   -18.485643c -3.79  -5.38c   -2.0000           1
iter: 120 16:21:36   -18.485645c -3.65  -5.38c   -2.0000           1
iter: 121 16:21:39   -18.485649c -3.87  -5.69c   -2.0000           1
iter: 122 16:21:42   -18.485652c -3.65  -5.44c   -2.0000           1
iter: 123 16:21:54   -18.485654c -3.76  -4.05c   -2.0000           5
iter: 124 16:22:08   -18.485654c -3.83  -5.03c   -2.0000           6
iter: 125 16:22:11   -18.485651c -3.89  -5.47c   -2.0000           1
iter: 126 16:22:25   -18.485652c -3.82  -5.19c   -2.0000           6
iter: 127 16:22:28   -18.485650c -3.36  -4.93c   -2.0000           1
iter: 128 16:22:48   -18.485654c -3.50  -4.78c   -2.0000           9
iter: 129 16:22:51   -18.485656c -3.60  -5.15c   -2.0000           1
iter: 130 16:23:05   -18.485660c -3.51  -4.87c   -2.0000           6
iter: 131 16:23:27   -18.485662c -3.03  -5.10c   -2.0000          10
iter: 132 16:23:42   -18.485652c -2.88  -4.89c   -2.0000           6
iter: 133 16:24:11   -18.485587c -2.29  -4.95c   -2.0000          13
iter: 134 16:24:25   -18.485561c -2.37  -4.74c   -2.0000           6
iter: 135 16:24:47   -18.485604c -2.65  -4.70c   -2.0000          10
iter: 136 16:24:50   -18.485658c -3.10  -5.08c   -2.0000           1
iter: 137 16:25:11   -18.485676c -2.93  -3.54    -2.0000           9
iter: 138 16:25:25   -18.485651c -3.04  -3.79    -2.0000           6
iter: 139 16:25:47   -18.485550c -2.69  -4.89c   -2.0000          10
iter: 140 16:26:07   -18.485563c -2.45  -3.66    -2.0000           9
iter: 141 16:26:38   -18.485247c -1.13  -3.91    -2.0000          14
iter: 142 16:27:01   -18.485540c -1.84  -4.96c   -2.0000          10
iter: 143 16:27:23   -18.485541c -1.91  -4.86c   -2.0000          10
iter: 144 16:27:59   -18.467525  +0.08  -5.23c   -2.0000          16
iter: 145 16:28:32   -18.485677  -1.33  -4.95c   -2.0000          15
iter: 146 16:29:04   -18.485599  -1.19  -4.65c   -2.0000          14
iter: 147 16:29:35   -18.485321c -1.20  -4.72c   -2.0000          14
iter: 148 16:30:11   -18.480113c -0.37  -4.85c   -2.0000          16
iter: 149 16:30:42   -18.483621c -0.69  -4.71c   -2.0000          14
iter: 150 16:31:14   -18.484394c -0.84  -4.47c   -2.0000          14
iter: 151 16:31:52   -18.425228  +0.78  -4.30c   -2.0000          17
iter: 152 16:32:34   -18.405569  +0.88  -4.61c   -2.0000          19
iter: 153 16:33:16   -17.777912  +1.76  -5.05c   -2.0000          19
iter: 154 16:33:56   -16.608084  +2.12  -4.64c   -2.0000          18
iter: 155 16:34:36   -15.002570  +2.32  -5.02c   -2.0000          18
iter: 156 16:34:59   -13.077554  +2.50  -1.78    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 157 16:35:40   -14.370915  +1.89  -4.46c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 158 16:36:23   -18.013326  +1.52  -5.02c   -2.0000          10
iter: 159 16:36:43   -18.562469  +0.98  -4.90c   -2.0000           9
iter: 160 16:37:03   -18.685966  +0.29  -4.54c   -2.0000           9
iter: 161 16:37:26   -18.665818  +0.92  -3.80    -2.0000          10
iter: 162 16:37:46   -18.504804  +1.63  -4.88c   -2.0000           9
iter: 163 16:38:07   -18.661083  +1.05  -4.69c   -2.0000           9
iter: 164 16:38:27   -18.690988  +1.11  -4.37c   -2.0000           9
iter: 165 16:38:50   -18.741193  +0.82  -2.88    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 166 16:39:29   -16.430737  +1.07  -4.13c   -2.0000           9
iter: 167 16:39:51   -17.329781  +0.93  -4.96c   -2.0000          10
iter: 168 16:40:12   -16.711679  +2.28  -4.84c   -2.0000           9
iter: 169 16:40:36   -17.770983  +1.18  -4.68c   -2.0000          11
iter: 170 16:41:01   -17.938699  +1.52  -4.95c   -2.0000          11
iter: 171 16:41:26   -17.997969  +1.61  -4.70c   -2.0000          11
iter: 172 16:41:49   -17.657223  +1.97  -4.55c   -2.0000          10
iter: 173 16:42:11   -18.212822  +1.37  -4.41c   -2.0000          10
iter: 174 16:42:36   -18.314626  +1.13  -4.87c   -2.0000          11
iter: 175 16:43:05   -18.412665  +0.38  -2.55    -2.0000          13
iter: 176 16:43:36   -18.361059  +1.13  -4.54c   -2.0000          14
iter: 177 16:44:03   -18.372760  +0.95  -4.81c   -2.0000          12
iter: 178 16:44:32   -18.331516  +1.27  -5.04c   -2.0000          13
iter: 179 16:45:04   -18.458056  +0.77  -3.58    -2.0000          14
iter: 180 16:45:37   -18.349141  +1.11  -4.74c   -2.0000          15
iter: 181 16:46:17   -18.483571  +0.85  -2.68    -2.0000          18
iter: 182 16:46:44   -18.526413  +0.59  -3.41    -2.0000          12
iter: 183 16:47:17   -18.544339  +0.83  -4.15c   -2.0000          15
iter: 184 16:48:08   -18.568120  +0.34  -3.24    -2.0000          23
iter: 185 16:48:31   -18.600649  -0.03  -3.86    -2.0000          10
iter: 186 16:49:03   -18.586415  +0.41  -4.40c   -2.0000          14
iter: 187 16:49:34   -18.609767  +0.38  -3.53    -2.0000          14
iter: 188 16:50:05   -18.557775  +0.66  -4.48c   -2.0000          14
iter: 189 16:50:28   -18.648810  +0.51  -3.24    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 190 16:50:51   -18.764975  +0.55  -4.27c   -2.0000           7
iter: 191 16:51:09   -18.777983  +0.81  -4.33c   -2.0000           8
iter: 192 16:51:25   -18.803213  +0.81  -3.32    -2.0000           7
iter: 193 16:51:48   -18.610636  +1.66  -4.24c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 194 16:52:28   -18.429562  +1.86  -2.06    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 195 16:53:32   -16.234390  +1.78  -4.90c   -2.0000          16
iter: 196 16:54:03   -15.644525  +2.06  -4.60c   -2.0000          14
iter: 197 16:54:34   -15.248993  +1.84  -4.29c   -2.0000          14
iter: 198 16:55:08   -15.698541  +1.22  -4.93c   -2.0000          15
iter: 199 16:55:41   -15.894348  +0.88  -5.17c   -2.0000          15
iter: 200 16:56:22   -15.989399  +1.40  -5.37c   -2.0000          18
iter: 201 16:57:11   -17.028383  +0.93  -5.11c   -2.0000          22
iter: 202 16:58:10   -17.608261  +1.54  -4.38c   -2.0000          27
iter: 203 16:59:06   -17.395731  +1.79  -5.49c   -2.0000          25
iter: 204 16:59:59   -17.730181  +1.50  -5.29c   -2.0000          24
iter: 205 17:00:39   -17.423776  +2.06  -2.77    -2.0000          18
iter: 206 17:01:33   -18.148070  +1.52  -5.35c   -2.0000          24
iter: 207 17:02:32   -18.241557  +1.02  -4.36c   -2.0000          27
iter: 208 17:03:28   -17.659270  +1.89  -5.65c   -2.0000          25
iter: 209 17:04:21   -18.247173  +1.25  -4.67c   -2.0000          24
iter: 210 17:05:07   -18.368186  +0.75  -4.74c   -2.0000          21
iter: 211 17:05:56   -18.418766  +0.19  -5.58c   -2.0000          22
iter: 212 17:06:49   -18.382303  +0.88  -4.18c   -2.0000          24
iter: 213 17:07:42   -18.338451  +1.07  -4.16c   -2.0000          24
iter: 214 17:08:44   -18.383470  +0.85  -4.42c   -2.0000          28
iter: 215 17:09:44   -18.187695  +1.51  -4.97c   -2.0000          27
iter: 216 17:10:41   -18.434434  +0.58  -5.14c   -2.0000          26
iter: 217 17:11:36   -18.469921  -0.05  -4.53c   -2.0000          25
iter: 218 17:12:31   -18.428370  +0.74  -3.72    -2.0000          25
iter: 219 17:13:26   -18.465537  +0.37  -4.18c   -2.0000          25
iter: 220 17:14:24   -18.440511  +0.69  -5.10c   -2.0000          26
iter: 221 17:15:22   -18.462975  +0.32  -4.43c   -2.0000          26
iter: 222 17:16:19   -18.455920  +0.40  -4.62c   -2.0000          26
iter: 223 17:17:16   -18.478602  -0.00  -4.15c   -2.0000          26
iter: 224 17:18:12   -18.459713  +0.48  -3.37    -2.0000          25
iter: 225 17:19:07   -18.480183  -0.28  -4.68c   -2.0000          25
iter: 226 17:19:51   -18.447926  +0.55  -5.46c   -2.0000          20
iter: 227 17:20:49   -18.484146  -0.61  -3.97    -2.0000          26
iter: 228 17:21:35   -18.468327  +0.30  -5.89c   -2.0000          21
iter: 229 17:22:30   -18.486276  -0.85  -3.80    -2.0000          25
iter: 230 17:23:19   -18.485404  -0.54  -5.34c   -2.0000          22
iter: 231 17:24:12   -18.486673c -0.82  -3.43    -2.0000          24
iter: 232 17:24:59   -18.486691c -0.86  -5.14c   -2.0000          21
iter: 233 17:25:45   -18.485444c -0.49  -5.31c   -2.0000          21
iter: 234 17:26:17   -18.486128c -0.89  -5.44c   -2.0000          14
iter: 235 17:27:03   -18.486039c -0.89  -4.96c   -2.0000          21
iter: 236 17:27:52   -18.486037c -0.88  -4.98c   -2.0000          22
iter: 237 17:28:36   -18.486013c -1.00  -5.44c   -2.0000          20
iter: 238 17:29:01   -18.486379c -1.02  -4.97c   -2.0000          11
iter: 239 17:29:19   -18.486381c -1.17  -5.82c   -2.0000           8
iter: 240 17:30:06   -18.486068c -1.28  -5.14c   -2.0000          21
iter: 241 17:30:41   -18.485693c -1.37  -5.69c   -2.0000          16
iter: 242 17:31:12   -18.485227c -1.16  -5.05c   -2.0000          14
iter: 243 17:31:52   -18.485075c -1.20  -5.14c   -2.0000          18
iter: 244 17:32:08   -18.485274c -1.43  -5.44c   -2.0000           7
iter: 245 17:32:39   -18.485508c -1.47  -4.55c   -2.0000          14
iter: 246 17:33:57   -18.485498c +0.32  -4.67c   -2.0000          35
iter: 247 17:34:32   -18.485299c -0.85  -5.43c   -2.0000          16
iter: 248 17:34:52   -18.485437c -0.71  -5.58c   -2.0000           9
iter: 249 17:35:30   -18.485231c -0.66  -6.04c   -2.0000          17
iter: 250 17:36:19   -18.485432c -1.63  -4.37c   -2.0000          22
iter: 251 17:37:05   -18.485288c -1.27  -5.22c   -2.0000          21
iter: 252 17:37:17   -18.485522c -1.71  -4.73c   -2.0000           5
iter: 253 17:37:48   -18.485450c -1.72  -5.29c   -2.0000          14
iter: 254 17:38:19   -18.485304c -1.09  -5.17c   -2.0000          14
iter: 255 17:39:09   -18.484241c -0.83  -4.74c   -2.0000          22
iter: 256 17:39:51   -18.484905c -1.13  -5.69c   -2.0000          19
iter: 257 17:40:31   -18.485276c -1.28  -5.19c   -2.0000          18
iter: 258 17:41:04   -18.485262c -1.65  -5.71c   -2.0000          15
iter: 259 17:41:50   -18.485118c -1.52  -5.16c   -2.0000          21
iter: 260 17:42:06   -18.485160c -1.73  -4.97c   -2.0000           7
iter: 261 17:42:53   -18.485228c -1.78  -5.18c   -2.0000          21
iter: 262 17:43:40   -18.485252c -1.98  -4.84c   -2.0000          21
iter: 263 17:44:15   -18.485267c -2.07  -5.10c   -2.0000          16
iter: 264 17:44:47   -18.485251c -1.88  -4.49c   -2.0000          14
iter: 265 17:45:13   -18.485313c -2.35  -5.66c   -2.0000          12
iter: 266 17:45:58   -18.485376c -2.23  -5.72c   -2.0000          20
iter: 267 17:46:16   -18.485400c -2.06  -5.52c   -2.0000           8
iter: 268 17:46:47   -18.485402c -2.15  -4.48c   -2.0000          14
iter: 269 17:47:16   -18.485409c -2.37  -5.24c   -2.0000          13
iter: 270 17:47:34   -18.485435c -2.47  -5.89c   -2.0000           8
iter: 271 17:47:53   -18.485424c -2.35  -5.38c   -2.0000           8
iter: 272 17:48:24   -18.485440c -2.28  -5.36c   -2.0000          14
iter: 273 17:48:36   -18.485462c -2.68  -5.42c   -2.0000           5
iter: 274 17:48:52   -18.485460c -2.84  -5.71c   -2.0000           7
iter: 275 17:49:21   -18.485450c -2.72  -5.31c   -2.0000          13
iter: 276 17:49:39   -18.485436c -2.98  -5.61c   -2.0000           8
iter: 277 17:50:17   -18.485431c -2.88  -5.22c   -2.0000          17
iter: 278 17:50:33   -18.485434c -3.08  -5.47c   -2.0000           7
iter: 279 17:51:15   -18.485450c -2.90  -4.50c   -2.0000          19
iter: 280 17:51:53   -18.485459c -3.25  -4.95c   -2.0000          17
iter: 281 17:52:28   -18.485460c -3.11  -5.10c   -2.0000          16
iter: 282 17:52:51   -18.485461c -3.16  -5.29c   -2.0000          10
iter: 283 17:53:09   -18.485464c -3.00  -5.64c   -2.0000           8
iter: 284 17:54:00   -18.485449c -2.37  -3.89    -2.0000          23
iter: 285 17:54:40   -18.485456c -3.17  -4.72c   -2.0000          18
iter: 286 17:54:51   -18.485460c -3.66  -5.80c   -2.0000           5
iter: 287 17:55:27   -18.485450c -3.00  -5.30c   -2.0000          16
iter: 288 17:55:38   -18.485455c -3.23  -5.54c   -2.0000           5
iter: 289 17:56:29   -18.485466c -1.97  -3.72    -2.0000          23
iter: 290 17:57:11   -18.485469c -3.39  -4.34c   -2.0000          19
iter: 291 17:57:23   -18.485473c -3.65  -5.59c   -2.0000           5
iter: 292 17:58:00   -18.485435c -2.12  -5.52c   -2.0000          17
iter: 293 17:58:47   -18.485469c -3.47  -3.89    -2.0000          21
iter: 294 17:59:27   -18.485473c -4.02  -5.07c   -2.0000          18
iter: 295 17:59:30   -18.485475c -4.32  -5.76c   -2.0000           1
iter: 296 17:59:57   -18.485478c -3.49  -5.25c   -2.0000          12
iter: 297 18:00:11   -18.485478c -3.86  -5.01c   -2.0000           6
iter: 298 18:00:48   -18.485479c -3.20  -5.25c   -2.0000          17
iter: 299 18:01:00   -18.485484c -3.86  -5.28c   -2.0000           5
iter: 300 18:01:29   -18.485473c -2.68  -5.45c   -2.0000          13
iter: 301 18:01:56   -18.485480c -3.82  -5.19c   -2.0000          12
iter: 302 18:02:12   -18.485484c -3.66  -5.79c   -2.0000           7
iter: 303 18:02:52   -18.485482c -3.66  -5.43c   -2.0000          18
iter: 304 18:03:06   -18.485481c -3.88  -5.54c   -2.0000           6
iter: 305 18:03:57   -18.485474c -2.74  -4.38c   -2.0000          23
iter: 306 18:04:41   -18.485484c -3.82  -5.10c   -2.0000          20
iter: 307 18:05:23   -18.485476c -3.09  -4.89c   -2.0000          19
iter: 308 18:05:54   -18.485479c -3.94  -5.06c   -2.0000          14
iter: 309 18:06:30   -18.485482c -3.51  -5.34c   -2.0000          16
iter: 310 18:06:42   -18.485484c -3.82  -5.54c   -2.0000           5
iter: 311 18:07:24   -18.485450c -2.12  -5.25c   -2.0000          19
iter: 312 18:08:19   -18.485481c -4.03  -4.65c   -2.0000          25
iter: 313 18:08:30   -18.485480c -4.21  -5.88c   -2.0000           5
iter: 314 18:09:15   -18.485485c -2.47  -4.81c   -2.0000          20
iter: 315 18:09:59   -18.485485c -3.99  -4.90c   -2.0000          20
iter: 316 18:10:11   -18.485484c -4.23  -5.34c   -2.0000           5
iter: 317 18:10:51   -18.485460c -2.55  -5.31c   -2.0000          18
iter: 318 18:11:39   -18.485481c -3.80  -5.27c   -2.0000          22
iter: 319 18:12:21   -18.485480c -4.01  -5.06c   -2.0000          19
iter: 320 18:12:24   -18.485482c -4.40  -5.82c   -2.0000           1
iter: 321 18:12:49   -18.485488c -3.53  -5.39c   -2.0000          11
iter: 322 18:12:52   -18.485488c -4.12  -5.59c   -2.0000           1
iter: 323 18:12:55   -18.485485c -4.01  -5.18c   -2.0000           1
iter: 324 18:13:32   -18.485480c -3.58  -6.03c   -2.0000          17
iter: 325 18:13:45   -18.485483c -3.69  -5.74c   -2.0000           5
iter: 326 18:14:16   -18.485488c -3.43  -4.87c   -2.0000          14
iter: 327 18:14:27   -18.485489c -4.03  -5.45c   -2.0000           5
iter: 328 18:15:07   -18.485483c -3.71  -6.03c   -2.0000          18
iter: 329 18:15:21   -18.485484c -4.16  -4.64c   -2.0000           6
iter: 330 18:15:48   -18.485492c -3.06  -5.18c   -2.0000          12
iter: 331 18:16:26   -18.485489c -3.90  -5.27c   -2.0000          17
iter: 332 18:16:42   -18.485488c -4.22  -5.81c   -2.0000           7
iter: 333 18:16:45   -18.485487c -4.42  -5.43c   -2.0000           1
iter: 334 18:16:56   -18.485487c -4.38  -5.82c   -2.0000           5
iter: 335 18:17:21   -18.485484c -3.84  -5.50c   -2.0000          11
iter: 336 18:17:35   -18.485488c -3.38  -6.05c   -2.0000           6
iter: 337 18:18:11   -18.485499c -3.22  -5.94c   -2.0000          16
iter: 338 18:18:25   -18.485497c -3.65  -5.79c   -2.0000           6
iter: 339 18:18:56   -18.485485c -3.39  -5.25c   -2.0000          14
iter: 340 18:19:12   -18.485491c -3.96  -5.23c   -2.0000           7
iter: 341 18:19:50   -18.485499c -3.15  -5.41c   -2.0000          17
iter: 342 18:20:06   -18.485502c -3.58  -4.95c   -2.0000           7
iter: 343 18:20:41   -18.485491c -3.13  -5.43c   -2.0000          16
iter: 344 18:21:23   -18.485497c -4.23  -4.97c   -2.0000          19
iter: 345 18:21:42   -18.485502c -3.62  -5.57c   -2.0000           8
iter: 346 18:22:13   -18.485505c -3.85  -5.91c   -2.0000          14
iter: 347 18:22:31   -18.485503c -4.14  -4.87c   -2.0000           8
iter: 348 18:23:02   -18.485498c -2.95  -5.31c   -2.0000          14
iter: 349 18:23:40   -18.485502c -4.03  -5.46c   -2.0000          17
iter: 350 18:23:56   -18.485502c -3.66  -5.28c   -2.0000           7
iter: 351 18:24:30   -18.485505c -4.03  -4.66c   -2.0000          15
iter: 352 18:24:46   -18.485505c -3.77  -5.81c   -2.0000           7
iter: 353 18:25:17   -18.485501c -3.85  -5.25c   -2.0000          14
iter: 354 18:25:37   -18.485504c -4.38  -5.14c   -2.0000           9
iter: 355 18:26:17   -18.485507c -3.10  -4.65c   -2.0000          18
iter: 356 18:26:37   -18.485508c -3.72  -5.70c   -2.0000           9
iter: 357 18:27:24   -18.485493c -2.74  -4.64c   -2.0000          21
iter: 358 18:28:08   -18.485506c -3.86  -5.05c   -2.0000          20
iter: 359 18:28:53   -18.485504c -2.86  -5.58c   -2.0000          20
iter: 360 18:29:35   -18.485505c -4.48  -4.66c   -2.0000          19
iter: 361 18:29:38   -18.485505c -4.75  -5.70c   -2.0000           1
iter: 362 18:30:07   -18.485509c -3.91  -5.47c   -2.0000          13
iter: 363 18:30:10   -18.485510c -4.30  -5.40c   -2.0000           1
iter: 364 18:30:56   -18.485498c -3.61  -5.30c   -2.0000          21
iter: 365 18:31:25   -18.485505c -4.11  -5.53c   -2.0000          13
iter: 366 18:32:05   -18.485508c -3.11  -5.29c   -2.0000          18
iter: 367 18:32:16   -18.485513c -3.60  -5.08c   -2.0000           5
iter: 368 18:33:03   -18.485476c -2.16  -5.49c   -2.0000          21
iter: 369 18:33:54   -18.485505c -3.82  -3.39    -2.0000          23
iter: 370 18:34:08   -18.485504c -4.12  -5.49c   -2.0000           6
iter: 371 18:34:55   -18.485519c -2.53  -5.68c   -2.0000          21
iter: 372 18:35:28   -18.485509c -3.70  -5.21c   -2.0000          15
iter: 373 18:36:06   -18.485511c -3.74  -5.25c   -2.0000          17
iter: 374 18:36:09   -18.485510c -4.54  -5.73c   -2.0000           1
iter: 375 18:36:51   -18.485503c -3.68  -5.08c   -2.0000          19
iter: 376 18:37:03   -18.485505c -4.18  -5.80c   -2.0000           5
iter: 377 18:37:34   -18.485514c -3.33  -5.11c   -2.0000          14
iter: 378 18:38:16   -18.485511c -4.43  -5.75c   -2.0000          19
iter: 379 18:38:27   -18.485510c -4.44  -5.71c   -2.0000           5
iter: 380 18:39:01   -18.485497c -3.02  -5.07c   -2.0000          15
iter: 381 18:39:41   -18.485506c -3.70  -5.22c   -2.0000          18
iter: 382 18:40:26   -18.485508c -3.42  -4.60c   -2.0000          20
iter: 383 18:40:57   -18.485510c -4.12  -5.05c   -2.0000          14
iter: 384 18:41:41   -18.485506c -3.59  -4.06c   -2.0000          20
iter: 385 18:41:53   -18.485507c -3.82  -5.49c   -2.0000           5
iter: 386 18:42:30   -18.485500c -2.08  -5.20c   -2.0000          17
iter: 387 18:43:12   -18.485514c -3.67  -4.70c   -2.0000          19
iter: 388 18:44:01   -18.485505c -3.47  -5.26c   -2.0000          22
iter: 389 18:44:04   -18.485506c -4.48  -5.59c   -2.0000           1
iter: 390 18:44:33   -18.485511c -3.93  -5.03c   -2.0000          13
iter: 391 18:44:36   -18.485510c -4.63  -5.92c   -2.0000           1
iter: 392 18:44:39   -18.485510c -4.65  -5.60c   -2.0000           1
iter: 393 18:44:42   -18.485509c -4.48  -5.67c   -2.0000           1
iter: 394 18:45:15   -18.485504c -3.85  -4.73c   -2.0000          15
iter: 395 18:45:18   -18.485506c -4.32  -5.35c   -2.0000           1
iter: 396 18:45:45   -18.485510c -3.49  -4.64c   -2.0000          12
iter: 397 18:45:55   -18.485512c -3.62  -5.49c   -2.0000           4
iter: 398 18:46:35   -18.485501c -3.41  -4.84c   -2.0000          18
iter: 399 18:47:04   -18.485507c -4.55  -5.15c   -2.0000          13
iter: 400 18:47:15   -18.485509c -3.88  -5.56c   -2.0000           5
iter: 401 18:47:18   -18.485510c -4.77  -5.38c   -2.0000           1
iter: 402 18:47:21   -18.485510c -4.49  -5.79c   -2.0000           1
iter: 403 18:47:37   -18.485510c -3.98  -5.62c   -2.0000           7
iter: 404 18:47:40   -18.485510c -4.36  -6.08c   -2.0000           1
iter: 405 18:47:52   -18.485511c -4.18  -5.45c   -2.0000           5
iter: 406 18:48:19   -18.485512c -3.87  -5.29c   -2.0000          12
iter: 407 18:48:22   -18.485512c -4.20  -5.92c   -2.0000           1
iter: 408 18:48:51   -18.485509c -3.65  -4.41c   -2.0000          13
iter: 409 18:49:03   -18.485511c -4.48  -5.20c   -2.0000           5
iter: 410 18:49:06   -18.485511c -4.67  -5.83c   -2.0000           1
iter: 411 18:49:09   -18.485511c -4.51  -5.90c   -2.0000           1
iter: 412 18:49:12   -18.485511c -4.39  -5.51c   -2.0000           1
iter: 413 18:49:15   -18.485513c -4.44  -5.60c   -2.0000           1
iter: 414 18:49:18   -18.485514c -4.34  -5.36c   -2.0000           1
iter: 415 18:49:21   -18.485514c -3.95  -5.31c   -2.0000           1
iter: 416 18:49:24   -18.485512c -4.23  -5.44c   -2.0000           1
iter: 417 18:49:27   -18.485509c -4.36  -5.44c   -2.0000           1
iter: 418 18:49:30   -18.485512c -4.31  -5.62c   -2.0000           1
iter: 419 18:49:33   -18.485514c -4.75  -5.89c   -2.0000           1
iter: 420 18:49:36   -18.485516c -4.81  -5.70c   -2.0000           1
iter: 421 18:49:39   -18.485517c -4.94  -5.85c   -2.0000           1
iter: 422 18:49:42   -18.485517c -4.69  -5.71c   -2.0000           1
iter: 423 18:49:45   -18.485515c -4.75  -5.95c   -2.0000           1
iter: 424 18:49:48   -18.485513c -4.63  -5.75c   -2.0000           1
iter: 425 18:49:50   -18.485511c -4.40  -5.72c   -2.0000           1
iter: 426 18:49:53   -18.485513c -4.52  -5.81c   -2.0000           1
iter: 427 18:50:14   -18.485516c -4.33  -5.15c   -2.0000           9
iter: 428 18:50:17   -18.485520c -4.26  -5.58c   -2.0000           1
iter: 429 18:50:19   -18.485521c -4.31  -5.52c   -2.0000           1
iter: 430 18:50:22   -18.485520c -4.87  -6.02c   -2.0000           1
iter: 431 18:50:25   -18.485519c -5.07  -5.93c   -2.0000           1
iter: 432 18:50:28   -18.485518c -5.03  -5.95c   -2.0000           1
iter: 433 18:50:31   -18.485517c -5.09  -5.96c   -2.0000           1
iter: 434 18:50:34   -18.485516c -4.79  -5.57c   -2.0000           1
iter: 435 18:50:55   -18.485515c -4.41  -5.59c   -2.0000           9
iter: 436 18:51:04   -18.485516c -4.94  -5.03c   -2.0000           4
iter: 437 18:51:07   -18.485518c -5.25  -5.62c   -2.0000           1
iter: 438 18:51:10   -18.485519c -4.81  -5.74c   -2.0000           1
iter: 439 18:51:13   -18.485519c -5.26  -6.08c   -2.0000           1
iter: 440 18:51:22   -18.485519c -5.03  -4.62c   -2.0000           4
iter: 441 18:51:25   -18.485518c -4.93  -6.38c   -2.0000           1
iter: 442 18:51:28   -18.485517c -4.96  -6.05c   -2.0000           1
iter: 443 18:51:31   -18.485517c -5.16  -6.34c   -2.0000           1
iter: 444 18:51:34   -18.485517c -4.91  -5.97c   -2.0000           1
iter: 445 18:51:37   -18.485517c -4.75  -6.14c   -2.0000           1
iter: 446 18:51:49   -18.485519c -4.32  -5.79c   -2.0000           5
iter: 447 18:51:52   -18.485519c -4.80  -6.14c   -2.0000           1
iter: 448 18:51:55   -18.485520c -4.88  -6.07c   -2.0000           1
iter: 449 18:51:58   -18.485520c -5.02  -5.96c   -2.0000           1
iter: 450 18:52:09   -18.485520c -4.79  -5.76c   -2.0000           5
iter: 451 18:52:30   -18.485520c -4.01  -5.63c   -2.0000           9
iter: 452 18:52:44   -18.485519c -4.28  -5.48c   -2.0000           6
iter: 453 18:52:55   -18.485519c -4.36  -5.70c   -2.0000           5
iter: 454 18:52:58   -18.485522c -4.39  -5.40c   -2.0000           1
iter: 455 18:53:10   -18.485524c -4.81  -6.01c   -2.0000           5
iter: 456 18:53:21   -18.485526c -4.65  -6.01c   -2.0000           5
iter: 457 18:53:24   -18.485523c -4.81  -5.66c   -2.0000           1
iter: 458 18:53:27   -18.485520c -4.71  -5.75c   -2.0000           1
iter: 459 18:53:30   -18.485521c -4.98  -6.24c   -2.0000           1
iter: 460 18:53:33   -18.485522c -4.69  -5.87c   -2.0000           1
iter: 461 18:53:36   -18.485522c -4.67  -5.88c   -2.0000           1
iter: 462 18:53:39   -18.485523c -4.92  -5.93c   -2.0000           1
iter: 463 18:53:49   -18.485523c -4.75  -3.73    -2.0000           4
iter: 464 18:53:52   -18.485523c -4.63  -5.96c   -2.0000           1
iter: 465 18:53:55   -18.485522c -4.74  -6.28c   -2.0000           1
iter: 466 18:53:58   -18.485522c -5.01  -6.44c   -2.0000           1
iter: 467 18:54:10   -18.485522c -5.07  -6.25c   -2.0000           5
iter: 468 18:54:12   -18.485523c -5.15  -6.12c   -2.0000           1
iter: 469 18:54:15   -18.485523c -4.82  -6.06c   -2.0000           1
iter: 470 18:54:18   -18.485524c -4.45  -5.66c   -2.0000           1
iter: 471 18:54:21   -18.485523c -4.85  -6.33c   -2.0000           1
iter: 472 18:54:24   -18.485522c -4.95  -6.27c   -2.0000           1
iter: 473 18:54:27   -18.485523c -5.23  -6.15c   -2.0000           1
iter: 474 18:54:30   -18.485523c -5.15  -5.77c   -2.0000           1
iter: 475 18:54:33   -18.485523c -4.71  -5.93c   -2.0000           1
iter: 476 18:54:36   -18.485523c -4.48  -5.62c   -2.0000           1
iter: 477 18:54:39   -18.485524c -5.10  -6.03c   -2.0000           1
iter: 478 18:54:42   -18.485525c -5.47  -6.06c   -2.0000           1
iter: 479 18:54:45   -18.485525c -5.54  -6.21c   -2.0000           1
iter: 480 18:54:55   -18.485525c -4.91  -4.76c   -2.0000           4
iter: 481 18:55:08   -18.485526c -4.88  -4.53c   -2.0000           6
iter: 482 18:55:11   -18.485525c -5.18  -6.41c   -2.0000           1
iter: 483 18:55:14   -18.485524c -5.06  -5.99c   -2.0000           1
iter: 484 18:55:17   -18.485524c -5.57  -6.52c   -2.0000           1
iter: 485 18:55:20   -18.485524c -5.69  -6.26c   -2.0000           1
iter: 486 18:55:23   -18.485523c -5.44  -6.32c   -2.0000           1
iter: 487 18:55:26   -18.485522c -5.48  -6.11c   -2.0000           1
iter: 488 18:55:29   -18.485522c -5.29  -5.91c   -2.0000           1
iter: 489 18:55:32   -18.485522c -5.42  -6.29c   -2.0000           1
iter: 490 18:55:35   -18.485523c -5.45  -6.36c   -2.0000           1
iter: 491 18:55:38   -18.485523c -5.65  -6.40c   -2.0000           1
iter: 492 18:55:41   -18.485525c -5.64  -6.09c   -2.0000           1
iter: 493 18:55:44   -18.485525c -5.74  -6.26c   -2.0000           1
iter: 494 18:55:47   -18.485525c -5.61  -6.14c   -2.0000           1
iter: 495 18:55:50   -18.485524c -5.76  -6.42c   -2.0000           1
iter: 496 18:55:53   -18.485523c -5.64  -6.24c   -2.0000           1
iter: 497 18:55:56   -18.485523c -5.46  -6.14c   -2.0000           1
iter: 498 18:55:59   -18.485523c -5.36  -5.96c   -2.0000           1
iter: 499 18:56:08   -18.485524c -5.01  -5.18c   -2.0000           4
iter: 500 18:56:11   -18.485526c -4.92  -6.00c   -2.0000           1
iter: 501 18:56:23   -18.485528c -4.89  -5.85c   -2.0000           5
iter: 502 18:56:26   -18.485528c -4.40  -6.00c   -2.0000           1
iter: 503 18:56:38   -18.485527c -4.55  -5.42c   -2.0000           5
iter: 504 18:56:49   -18.485527c -5.15  -5.47c   -2.0000           5
iter: 505 18:57:01   -18.485526c -5.54  -5.34c   -2.0000           5
iter: 506 18:57:04   -18.485526c -5.94  -6.42c   -2.0000           1
iter: 507 18:57:07   -18.485525c -5.32  -6.39c   -2.0000           1
iter: 508 18:57:10   -18.485524c -5.36  -6.13c   -2.0000           1
iter: 509 18:57:13   -18.485525c -5.99  -6.61c   -2.0000           1
iter: 510 18:57:16   -18.485525c -6.43c -6.75c   -2.0000           1

Occupied states converged after 3324 e/g evaluations
Unoccupied states are not converged.

Converged after 510 iterations.

Dipole moment: (-0.000827, 0.000149, 0.036437) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.537077)
   1 C  ( 0.000000,  0.000000, -0.006382)
   2 H  ( 0.000000,  0.000000, -0.065706)
   3 H  ( 0.000000,  0.000000, -0.065706)

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

Kinetic:        +15.781540
Potential:      -18.212149
External:        +0.000000
XC:             -16.427427
Entropy (-ST):   +0.000000
Local:           +0.372511
SIC:             +0.000000
--------------------------
Free energy:    -18.485525
Extrapolated:   -18.485525

Spin contamination: 0.037753 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.04216    1.00000    -34.06440    1.00000
    1    -20.95462    1.00000    -21.55006    1.00000
    2    -17.15272    1.00000    -18.49533    1.00000
    3    -16.76773    1.00000    -17.28969    1.00000
    4    -15.51184    1.00000    -15.93729    1.00000
    5    -10.90214    0.00000    -13.54653    1.00000
    6     -7.05864    0.00000     -6.86935    0.00000
    7     -1.93227    0.00000     -2.24612    0.00000
    8      0.86282    0.00000     -1.48616    1.00000
    9      1.76293    0.00000     -1.27751    0.00000
   10      6.01433    0.00000     -1.11990    0.00000
   11      6.31123    0.00000      6.18589    0.00000
   12      8.14728    0.00000      9.62505    0.00000
   13      9.90185    0.00000     10.97808    0.00000
   14     11.69284    0.00000     13.24948    0.00000
   15     13.44944    0.00000     98.37050    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.042     0.042   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.955     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:                                0.280     0.280   0.0% |
 Hartree integrate/restrict:                 0.024     0.024   0.0% |
 Poisson:                                    0.182     0.006   0.0% |
  Communicate from 1D:                       0.058     0.058   0.0% |
  Communicate from 2D:                       0.031     0.031   0.0% |
  Communicate to 1D:                         0.028     0.028   0.0% |
  Communicate to 2D:                         0.032     0.032   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.016     0.016   0.0% |
 XC 3D grid:                                 1.462     1.462   0.0% |
 vbar:                                       0.005     0.005   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               10326.712     3.189   0.0% |
 Apply hamiltonian:                          0.228     0.228   0.0% |
 Density:                                    0.038     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.032     0.032   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:               10319.825    63.564   0.6% |
  Get Search Direction:                    274.237   274.237   2.7% ||
  Inner loop:                             9964.807   189.056   1.8% ||
   Energy and gradients:                  1144.048    37.003   0.4% |
    Unitary gradients:                      47.591    47.591   0.5% |
    e/g grid calculations:                1059.454    36.765   0.4% |
     Apply hamiltonian:                   1022.689  1022.689   9.9% |---|
   Unitary matrix:                           2.695     2.695   0.0% |
   Update Kohn-Sham energy:               8629.008     0.193   0.0% |
    Density:                               186.590     0.112   0.0% |
     Atomic density matrices:               16.945    16.945   0.2% |
     Mix:                                  145.548   145.548   1.4% ||
     Multipole moments:                      0.615     0.615   0.0% |
     Pseudo density:                        23.370    23.267   0.2% |
      Symmetrize density:                    0.103     0.103   0.0% |
    Hamiltonian:                          8442.225    10.651   0.1% |
     Atomic:                                 1.184     1.164   0.0% |
      XC Correction:                         0.020     0.020   0.0% |
     Calculate atomic Hamiltonians:          1.456     1.456   0.0% |
     Communicate:                          558.977   558.977   5.4% |-|
     Hartree integrate/restrict:           170.193   170.193   1.6% ||
     New Kinetic Energy:                    76.885    76.885   0.7% |
     Poisson:                              879.602    24.016   0.2% |
      Communicate from 1D:                 215.365   215.365   2.1% ||
      Communicate from 2D:                 217.894   217.894   2.1% ||
      Communicate to 1D:                   122.399   122.399   1.2% |
      Communicate to 2D:                   191.344   191.344   1.9% ||
      FFT 1D:                               44.628    44.628   0.4% |
      FFT 2D:                               63.956    63.956   0.6% |
     XC 3D grid:                          6726.534  6726.534  65.1% |-------------------------|
     vbar:                                  16.742    16.742   0.2% |
  Orthonormalize:                           17.217     0.207   0.0% |
   calc_s_matrix:                            2.399     2.399   0.0% |
   inverse-cholesky:                         2.552     2.552   0.0% |
   projections:                              0.131     0.131   0.0% |
   rotate_psi_s:                            11.928    11.928   0.1% |
 Hamiltonian:                                1.834     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:                               0.120     0.120   0.0% |
  Hartree integrate/restrict:                0.032     0.032   0.0% |
  New Kinetic Energy:                        0.017     0.017   0.0% |
  Poisson:                                   0.185     0.005   0.0% |
   Communicate from 1D:                      0.033     0.033   0.0% |
   Communicate from 2D:                      0.062     0.062   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.035     0.035   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.014     0.014   0.0% |
  XC 3D grid:                                1.474     1.474   0.0% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.036     0.000   0.0% |
  Orthonormalize:                            0.036     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.025     0.025   0.0% |
 Subspace diag:                              1.562     0.002   0.0% |
  calc_h_matrix:                             1.403     0.049   0.0% |
   Apply hamiltonian:                        1.354     1.354   0.0% |
  diagonalize:                               0.011     0.011   0.0% |
  rotate_psi:                                0.145     0.145   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.723     5.723   0.1% |
-------------------------------------------------------------------
Total:                                             10334.433 100.0%

Memory usage: 643.81 MiB
Date: Mon Oct  2 18:57:20 2023
