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

User:   aes38@compute-20
Date:   Mon Oct  2 16:16:28 2023
Arch:   x86_64
Pid:    1159918
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fromg/thirdext
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

  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: -2065.832626  # 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*136 grid
  Fine grid: 264*288*272 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*272 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, 2, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 186.05 MiB
  Calculator: 37.71 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.37 MiB
      Arrays: 10.23 MiB
      XC: 1.14 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 12.51 MiB
      Arrays psit_nG: 10.61 MiB
      Eigensolver: 1.89 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: 3
Number of atomic orbitals: 23
Number of bands in calculation: 14
Number of valence electrons: 8
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

  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: -2065.832626  # 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: 234.57 MiB
  Calculator: 37.71 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.37 MiB
      Arrays: 10.23 MiB
      XC: 1.14 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 12.51 MiB
      Arrays psit_nG: 10.61 MiB
      Eigensolver: 1.89 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: 3
Number of atomic orbitals: 23
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 16:16:58     0.086571  +0.90  -4.30c   -2.0000           6
iter:   2 16:17:13    -1.984868  +0.64  -5.14c   -2.0000           7
iter:   3 16:17:27    -3.392586  +1.21  -4.17c   -2.0000           7
iter:   4 16:17:42    -3.954129  +2.16  -4.02c   -2.0000           7
iter:   5 16:17:59    -3.540335  +2.67  -5.01c   -2.0000           8
iter:   6 16:18:17    -4.572012  +2.22  -5.43c   -2.0000           9
iter:   7 16:18:36    -4.912746  +2.11  -5.23c   -2.0000           9
iter:   8 16:18:55    -4.467761  +2.51  -4.52c   -2.0000           9
iter:   9 16:19:13    -5.704835  +1.35  -4.13c   -2.0000           9
iter:  10 16:19:36    -4.803362  +2.27  -4.54c   -2.0000          11
iter:  11 16:19:57    -6.502115  +1.56  -1.74    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  12 16:20:28    -5.803836  +2.03  -4.32c   -2.0000           7
iter:  13 16:20:41    -5.840278  +2.16  -5.12c   -2.0000           6
iter:  14 16:20:57    -4.128716  +2.63  -3.97    -2.0000           8
iter:  15 16:21:14    -6.117611  +1.95  -4.44c   -2.0000           8
iter:  16 16:24:38    -6.340926  +1.54  -1.56    -2.0000         101
iter:  17 16:28:20    -6.692301  +1.03  -1.61    -2.0000         101
iter:  18 16:28:45    -5.948074  +1.69  -4.21c   -2.0000          12
iter:  19 16:28:58    -6.292661  +1.18  -3.70    -2.0000           6
iter:  20 16:29:12    -6.437759  +0.52  -4.99c   -2.0000           7
iter:  21 16:29:25    -6.426557  +1.08  -4.26c   -2.0000           6
iter:  22 16:29:46    -6.478627  +0.31  -4.25c   -2.0000          10
iter:  23 16:30:00    -6.478882  +0.60  -4.71c   -2.0000           7
iter:  24 16:30:13    -6.487761  +0.68  -4.84c   -2.0000           6
iter:  25 16:30:26    -6.496208  +0.72  -4.99c   -2.0000           6
iter:  26 16:30:37    -6.504712  +0.66  -3.53    -2.0000           5
iter:  27 16:30:47    -6.526130  -0.15  -4.04c   -2.0000           5
iter:  28 16:30:58    -6.526174  +0.18  -4.12c   -2.0000           5
iter:  29 16:31:07    -6.531735  -0.02  -4.26c   -2.0000           4
iter:  30 16:31:17    -6.535412  -0.32  -3.56    -2.0000           5
iter:  31 16:31:28    -6.537007  -0.23  -5.07c   -2.0000           5
iter:  32 16:31:37    -6.536867c -0.02  -4.20c   -2.0000           4
iter:  33 16:31:47    -6.539066c -0.55  -4.96c   -2.0000           5
iter:  34 16:31:56    -6.538315c -0.08  -4.74c   -2.0000           4
iter:  35 16:32:05    -6.539123c -0.40  -4.26c   -2.0000           4
iter:  36 16:32:13    -6.536841c -0.01  -3.60    -2.0000           4
iter:  37 16:32:22    -6.538623c -0.35  -4.52c   -2.0000           4
iter:  38 16:32:31    -6.539161c -0.43  -4.86c   -2.0000           4
iter:  39 16:32:40    -6.537713c -0.13  -4.08c   -2.0000           4
iter:  40 16:32:48    -6.536951c -0.26  -4.35c   -2.0000           4
iter:  41 16:32:57    -6.537346c -0.47  -4.62c   -2.0000           4
iter:  42 16:33:05    -6.535369c -0.09  -4.33c   -2.0000           4
iter:  43 16:33:14    -6.535646c -0.36  -4.59c   -2.0000           4
iter:  44 16:33:23    -6.536867c -0.45  -4.67c   -2.0000           4
iter:  45 16:33:31    -6.536411c -0.38  -4.44c   -2.0000           4
iter:  46 16:33:41    -6.536853c -0.40  -4.70c   -2.0000           4
iter:  47 16:33:47    -6.537272c -0.52  -4.69c   -2.0000           3
iter:  48 16:33:52    -6.537578c -0.65  -4.75c   -2.0000           2
iter:  49 16:34:01    -6.537453c -0.61  -4.73c   -2.0000           4
iter:  50 16:34:09    -6.537422c -0.71  -4.78c   -2.0000           4
iter:  51 16:34:18    -6.536976c -0.68  -4.95c   -2.0000           4
iter:  52 16:34:27    -6.537028c -0.84  -4.94c   -2.0000           4
iter:  53 16:34:35    -6.537034c -0.99  -5.13c   -2.0000           4
iter:  54 16:34:42    -6.536987c -1.16  -4.48c   -2.0000           3
iter:  55 16:34:51    -6.536715c -0.91  -4.76c   -2.0000           4
iter:  56 16:34:59    -6.536661c -1.01  -5.02c   -2.0000           4
iter:  57 16:35:08    -6.536636c -1.08  -4.74c   -2.0000           4
iter:  58 16:35:13    -6.536525c -0.49  -4.68c   -2.0000           2
iter:  59 16:35:21    -6.536125c -0.49  -5.10c   -2.0000           4
iter:  60 16:35:26    -6.536337c -0.91  -5.20c   -2.0000           2
iter:  61 16:35:29    -6.536540c -1.22  -4.87c   -2.0000           1
iter:  62 16:35:37    -6.536521c -1.24  -4.91c   -2.0000           4
iter:  63 16:35:42    -6.536397c -1.15  -5.36c   -2.0000           2
iter:  64 16:35:51    -6.536080c -0.93  -4.68c   -2.0000           4
iter:  65 16:35:59    -6.535932c -0.96  -4.71c   -2.0000           4
iter:  66 16:36:04    -6.536123c -0.93  -4.73c   -2.0000           2
iter:  67 16:36:13    -6.536106c -0.86  -4.76c   -2.0000           4
iter:  68 16:36:16    -6.536254c -1.23  -4.65c   -2.0000           1
iter:  69 16:36:24    -6.536402c -1.23  -4.57c   -2.0000           4
iter:  70 16:36:33    -6.536448c -1.20  -5.07c   -2.0000           4
iter:  71 16:36:41    -6.536487c -1.27  -4.93c   -2.0000           4
iter:  72 16:36:50    -6.536435c -1.02  -4.71c   -2.0000           4
iter:  73 16:36:59    -6.536316c -0.98  -4.67c   -2.0000           4
iter:  74 16:37:08    -6.536291c -1.12  -4.95c   -2.0000           4
iter:  75 16:37:14    -6.536201c -1.12  -4.31c   -2.0000           3
iter:  76 16:37:19    -6.536059c -1.04  -5.08c   -2.0000           2
iter:  77 16:37:28    -6.535831c -1.02  -4.66c   -2.0000           4
iter:  78 16:37:32    -6.535941c -1.26  -5.31c   -2.0000           2
iter:  79 16:37:35    -6.535987c -1.35  -4.65c   -2.0000           1
iter:  80 16:37:38    -6.535956c -1.42  -4.51c   -2.0000           1
iter:  81 16:37:44    -6.535904c -1.48  -4.54c   -2.0000           3
iter:  82 16:37:53    -6.535852c -1.38  -4.26c   -2.0000           4
iter:  83 16:37:57    -6.535827c -1.40  -4.78c   -2.0000           2
iter:  84 16:38:00    -6.535835c -1.43  -4.30c   -2.0000           1
iter:  85 16:38:09    -6.535854c -1.36  -5.07c   -2.0000           4
iter:  86 16:38:12    -6.535887c -1.41  -4.38c   -2.0000           1
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iter: 321 16:51:27    -6.536682c -2.62  -5.37c   -2.0000           1
iter: 322 16:51:29    -6.536684c -2.37  -5.25c   -2.0000           1
iter: 323 16:51:32    -6.536685c -2.71  -5.51c   -2.0000           1
iter: 324 16:51:37    -6.536687c -2.59  -4.67c   -2.0000           2
iter: 325 16:51:39    -6.536686c -2.53  -5.29c   -2.0000           1
iter: 326 16:51:42    -6.536685c -2.63  -5.39c   -2.0000           1
iter: 327 16:51:45    -6.536684c -2.68  -5.42c   -2.0000           1
iter: 328 16:51:53    -6.536682c -2.54  -4.41c   -2.0000           4
iter: 329 16:51:56    -6.536682c -2.62  -5.43c   -2.0000           1
iter: 330 16:51:59    -6.536683c -2.56  -5.41c   -2.0000           1
iter: 331 16:52:01    -6.536685c -2.28  -5.56c   -2.0000           1
iter: 332 16:52:04    -6.536687c -2.81  -6.10c   -2.0000           1
iter: 333 16:52:07    -6.536688c -3.05  -6.30c   -2.0000           1
iter: 334 16:52:09    -6.536688c -2.94  -5.89c   -2.0000           1
iter: 335 16:52:12    -6.536687c -3.05  -5.80c   -2.0000           1
iter: 336 16:52:15    -6.536687c -2.85  -5.70c   -2.0000           1
iter: 337 16:52:19    -6.536687c -2.71  -5.13c   -2.0000           2
iter: 338 16:52:22    -6.536686c -2.43  -5.36c   -2.0000           1
iter: 339 16:52:25    -6.536686c -2.40  -5.27c   -2.0000           1
iter: 340 16:52:27    -6.536687c -2.46  -5.38c   -2.0000           1
iter: 341 16:52:32    -6.536689c -2.31  -5.22c   -2.0000           2
iter: 342 16:52:35    -6.536690c -2.24  -5.00c   -2.0000           1
iter: 343 16:52:39    -6.536690c -2.11  -4.73c   -2.0000           2
iter: 344 16:52:46    -6.536690c -2.01  -4.63c   -2.0000           3
iter: 345 16:52:51    -6.536690c -2.03  -5.22c   -2.0000           2
iter: 346 16:52:55    -6.536687c -1.98  -4.67c   -2.0000           2
iter: 347 16:53:02    -6.536675c -1.86  -4.36c   -2.0000           3
iter: 348 16:53:09    -6.536665c -1.80  -5.26c   -2.0000           3
iter: 349 16:53:13    -6.536659c -1.85  -4.86c   -2.0000           2
iter: 350 16:53:22    -6.536648c -1.70  -4.01c   -2.0000           4
iter: 351 16:53:31    -6.536634c -1.59  -5.08c   -2.0000           4
iter: 352 16:53:40    -6.536629c -1.52  -4.70c   -2.0000           4
iter: 353 16:53:44    -6.536637c -1.65  -4.94c   -2.0000           2
iter: 354 16:53:49    -6.536657c -1.64  -4.93c   -2.0000           2
iter: 355 16:53:58    -6.536674c -1.32  -4.68c   -2.0000           4
iter: 356 16:54:08    -6.536677c -1.22  -4.72c   -2.0000           5
iter: 357 16:54:19    -6.536664c -1.18  -4.49c   -2.0000           5
iter: 358 16:54:30    -6.536563c -1.03  -4.41c   -2.0000           5
iter: 359 16:54:40    -6.536549c -0.99  -4.49c   -2.0000           5
iter: 360 16:54:45    -6.536581c -1.06  -4.36c   -2.0000           2
iter: 361 16:54:56    -6.536490c -0.95  -4.28c   -2.0000           5
iter: 362 16:55:06    -6.536234c -0.80  -4.02c   -2.0000           5
iter: 363 16:55:15    -6.536168c -0.77  -4.59c   -2.0000           4
iter: 364 16:55:26    -6.535898c -0.65  -4.12c   -2.0000           5
iter: 365 16:55:36    -6.534033c -0.28  -3.51    -2.0000           5
iter: 366 16:55:47    -6.533156c -0.23  -4.12c   -2.0000           5
iter: 367 16:56:00    -6.531156c -0.07  -4.75c   -2.0000           6
iter: 368 16:56:15    -6.509947  +0.54  -3.75    -2.0000           7
iter: 369 16:56:27    -6.513544  +0.46  -4.72c   -2.0000           6
iter: 370 16:56:44    -6.462694  +0.94  -4.82c   -2.0000           8
iter: 371 16:57:00    -6.219825  +1.50  -3.93    -2.0000           8
iter: 372 16:57:17    -5.804443  +1.85  -4.50c   -2.0000           8
iter: 373 16:57:34    -5.290077  +2.07  -4.49c   -2.0000           8
iter: 374 16:57:53    -4.921681  +2.18  -4.86c   -2.0000           9
iter: 375 16:58:11    -4.907579  +2.19  -4.83c   -2.0000           9
iter: 376 16:58:32    -4.408836  +2.30  -4.55c   -2.0000          10
iter: 377 16:58:49    -5.956507  +1.85  -4.59c   -2.0000           8
iter: 378 16:59:08    -6.539369  +0.74  -4.98c   -2.0000           9
iter: 379 16:59:27    -6.500303  +1.02  -5.03c   -2.0000           9
iter: 380 16:59:43    -6.407870  +1.34  -4.52c   -2.0000           8
iter: 381 17:00:04    -6.270784  +1.58  -3.97    -2.0000          10
iter: 382 17:00:23    -6.410100  +1.33  -4.86c   -2.0000           9
iter: 383 17:00:46    -6.279314  +1.57  -4.50c   -2.0000          11
iter: 384 17:01:04    -6.409768  +1.33  -4.85c   -2.0000           9
iter: 385 17:01:23    -6.495711  +1.06  -4.44c   -2.0000           9
iter: 386 17:01:44    -6.417865  +1.31  -4.42c   -2.0000          10
iter: 387 17:02:03    -6.495268  +1.06  -4.54c   -2.0000           9
iter: 388 17:02:23    -6.422866  +1.30  -4.58c   -2.0000          10
iter: 389 17:02:42    -6.494309  +1.06  -4.69c   -2.0000           9
iter: 390 17:03:01    -6.531310  +0.85  -4.75c   -2.0000           9
iter: 391 17:03:18    -6.533020  +0.80  -4.51c   -2.0000           8
iter: 392 17:03:34    -6.470446  +1.12  -4.71c   -2.0000           8
iter: 393 17:03:54    -6.338859  +1.44  -3.91    -2.0000           9
iter: 394 17:04:12    -6.012953  +1.79  -4.30c   -2.0000           9
iter: 395 17:04:31    -5.583834  +2.02  -4.93c   -2.0000           9
iter: 396 17:04:48    -4.992659  +2.21  -4.69c   -2.0000           8
iter: 397 17:05:06    -4.276026  +2.37  -3.78    -2.0000           9
iter: 398 17:05:27    -3.493147  +2.49  -5.16c   -2.0000          10
iter: 399 17:05:48    -2.627693  +2.61  -4.57c   -2.0000          10
iter: 400 17:06:13    -1.715593  +2.71  -4.38c   -2.0000          12
iter: 401 17:06:40     2.653806  +3.04  -4.27c   -2.0000          13
iter: 402 17:07:08     8.279402  +3.27  -4.20c   -2.0000          14
iter: 403 17:07:49    13.804041  +3.40  -4.30c   -2.0000          20
iter: 404 17:08:10    20.918351  +3.38  -1.59    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 405 17:09:09    -3.472074  +2.47  -1.96    -2.0000          19
iter: 406 17:09:45    -5.133678  +2.44  -5.11c   -2.0000          18
iter: 407 17:10:22    -6.269388  +2.10  -5.44c   -2.0000          18
iter: 408 17:10:57    -6.719956  +1.14  -4.90c   -2.0000          17
iter: 409 17:11:32    -6.770174  +1.04  -4.99c   -2.0000          17
iter: 410 17:12:05    -6.516884  +1.99  -4.45c   -2.0000          16
iter: 411 17:12:40    -6.486117  +2.08  -5.05c   -2.0000          17
iter: 412 17:13:01    -6.870552  +1.43  -2.63    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 413 17:13:27     2.042721  +1.27  -4.41c   -2.0000           7
iter: 414 17:13:43    -1.196424  +1.01  -4.98c   -2.0000           7
iter: 415 17:14:01    -3.228901  +1.96  -5.05c   -2.0000           9
iter: 416 17:14:22    -4.258378  +2.36  -3.90    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 417 17:14:49    -6.898923  +1.47  -4.27c   -2.0000           5
iter: 418 17:15:01    -6.954888  +1.35  -4.54c   -2.0000           6
iter: 419 17:15:14    -7.019559  +1.10  -4.56c   -2.0000           6
iter: 420 17:15:27    -6.766831  +2.02  -4.38c   -2.0000           6
iter: 421 17:15:38    -7.003757  +1.41  -4.85c   -2.0000           5
iter: 422 17:15:52    -7.080359  +0.87  -3.72    -2.0000           7
iter: 423 17:16:03    -7.066281  +1.29  -4.52c   -2.0000           5
iter: 424 17:16:16    -6.369302  +2.43  -4.43c   -2.0000           6
iter: 425 17:16:27    -7.138518  +0.76  -4.85c   -2.0000           5
iter: 426 17:16:37    -7.156335  +0.41  -4.96c   -2.0000           5
iter: 427 17:16:48    -7.161629  +0.56  -4.43c   -2.0000           5
iter: 428 17:16:58    -7.037709  +1.70  -4.26c   -2.0000           5
iter: 429 17:17:07    -7.173815  +0.16  -3.91    -2.0000           4
iter: 430 17:17:16    -7.179112  -0.40  -4.10c   -2.0000           4
iter: 431 17:17:27    -7.176856  +0.31  -4.66c   -2.0000           5
iter: 432 17:17:37    -7.174437  +0.43  -4.47c   -2.0000           5
iter: 433 17:17:48    -7.170782  +0.64  -4.37c   -2.0000           5
iter: 434 17:17:57    -7.185037  -0.64  -4.32c   -2.0000           4
iter: 435 17:18:05    -7.184669  -0.17  -4.43c   -2.0000           4
iter: 436 17:18:16    -7.184288c +0.05  -4.50c   -2.0000           5
iter: 437 17:18:31    -7.178789  +0.41  -4.37c   -2.0000           7
iter: 438 17:18:42    -7.187893  -0.66  -4.96c   -2.0000           5
iter: 439 17:18:53    -7.188432  -0.71  -5.15c   -2.0000           5
iter: 440 17:19:03    -7.188332c -0.55  -3.21    -2.0000           5
iter: 441 17:19:16    -7.185088c +0.04  -4.75c   -2.0000           6
iter: 442 17:19:27    -7.188725c -0.74  -4.62c   -2.0000           5
iter: 443 17:19:39    -7.187651c -0.20  -4.75c   -2.0000           6
iter: 444 17:19:52    -7.187041c -0.08  -4.68c   -2.0000           6
iter: 445 17:20:07    -7.179507  +0.40  -4.32c   -2.0000           7
iter: 446 17:20:22    -7.168691  +0.68  -2.91    -2.0000           7
iter: 447 17:20:36    -7.178167  +0.43  -3.40    -2.0000           7
iter: 448 17:20:51    -7.164981  +0.91  -2.69    -2.0000           7
iter: 449 17:21:08    -7.162402  +1.02  -4.56c   -2.0000           8
iter: 450 17:21:22    -7.016243  +1.69  -4.08c   -2.0000           7
iter: 451 17:21:41    -7.063779  +1.36  -4.37c   -2.0000           9
iter: 452 17:21:56    -7.195740  +1.02  -3.87    -2.0000           7
iter: 453 17:22:11    -7.246920  +0.79  -3.99    -2.0000           7
iter: 454 17:22:29    -7.155025  +1.62  -5.05c   -2.0000           9
iter: 455 17:22:48    -7.208505  +1.30  -3.87    -2.0000           9
iter: 456 17:23:05    -7.285693  +0.93  -4.22c   -2.0000           8
iter: 457 17:23:26    -7.288058  +1.21  -4.19c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 458 17:23:51    -3.701386  +1.32  -4.78c   -2.0000           6
iter: 459 17:24:04    -3.763801  +2.44  -4.44c   -2.0000           6
iter: 460 17:24:21    -5.154608  +1.89  -4.86c   -2.0000           8
iter: 461 17:24:35    -5.141783  +2.31  -3.92    -2.0000           7
iter: 462 17:24:54    -5.255197  +2.45  -4.50c   -2.0000           9
iter: 463 17:25:15    -5.991754  +2.07  -4.01c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 464 17:28:55    -7.717452  +0.91  -3.34    -2.0000           8
iter: 465 17:29:36    -7.837617  +1.44  -1.66    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 466 17:30:24     3.540852  +2.37  -4.59c   -2.0000          15
iter: 467 17:30:54     8.766823  +3.08  -4.83c   -2.0000          15
iter: 468 17:31:15    10.351587  +2.41  -1.72    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 469 17:32:18    -1.169049  +2.56  -4.87c   -2.0000          23
iter: 470 17:32:54    -0.877607  +2.63  -4.65c   -2.0000          18
iter: 471 17:33:37    -0.608321  +2.56  -4.38c   -2.0000          21
iter: 472 17:34:21     0.045585  +2.44  -4.98c   -2.0000          21
iter: 473 17:35:04     0.905320  +2.25  -4.59c   -2.0000          21
iter: 474 17:35:50     1.157669  +2.18  -3.73    -2.0000          23
iter: 475 17:36:37    -0.251721  +2.03  -4.89c   -2.0000          23
iter: 476 17:37:22    -0.188022  +2.03  -4.48c   -2.0000          22
iter: 477 17:38:07    -1.266444  +2.25  -4.75c   -2.0000          22
iter: 478 17:38:55    -2.818195  +2.36  -5.10c   -2.0000          23
iter: 479 17:40:00    -5.365945  +1.43  -4.01c   -2.0000          32
iter: 480 17:40:55    -5.226879  +1.94  -4.80c   -2.0000          27
iter: 481 17:41:54    -5.080557  +2.21  -5.71c   -2.0000          29
iter: 482 17:43:01    -5.293848  +2.08  -4.82c   -2.0000          33
iter: 483 17:46:27    -6.176227  +1.05  -1.67    -2.0000         101
iter: 484 17:47:34    -5.825025  +1.69  -4.29c   -2.0000          33
iter: 485 17:48:55    -6.086544  +1.29  -4.33c   -2.0000          40
iter: 486 17:49:54    -6.254620  +0.88  -4.39c   -2.0000          29
iter: 487 17:53:19    -6.004472  +1.62  -2.10    -2.0000         101
iter: 488 17:54:51    -5.708457  +1.70  -4.49c   -2.0000          45
iter: 489 17:55:52    -6.027908  +1.28  -5.08c   -2.0000          30
iter: 490 17:57:07    -6.087732  +1.62  -3.58    -2.0000          37
iter: 491 17:58:16    -6.362089  +0.89  -4.56c   -2.0000          34
iter: 492 17:59:34    -6.407044  +0.87  -4.98c   -2.0000          38
iter: 493 18:00:37    -6.229409  +1.47  -4.71c   -2.0000          31
iter: 494 18:01:42    -5.860830  +1.37  -4.41c   -2.0000          32
iter: 495 18:02:45    -6.107111  +1.19  -5.50c   -2.0000          31
iter: 496 18:03:53    -6.561679  +0.91  -4.89c   -2.0000          33
iter: 497 18:05:02    -6.775480  +0.75  -3.27    -2.0000          34
iter: 498 18:06:12    -6.766669  +0.93  -4.56c   -2.0000          34
iter: 499 18:07:29    -6.844666  +0.85  -4.56c   -2.0000          38
iter: 500 18:10:54    -7.042264  +0.97  -2.05    -2.0000         101
iter: 501 18:11:58     3.534398  +3.33  -4.98c   -2.0000          24
iter: 502 18:12:41    -3.799287  +2.36  -3.93    -2.0000          21
iter: 503 18:13:22    -3.687666  +2.64  -4.40c   -2.0000          20
iter: 504 18:14:15    -3.769568  +2.60  -5.49c   -2.0000          26
iter: 505 18:15:10    -5.588015  +1.81  -5.18c   -2.0000          27
iter: 506 18:16:03    -5.222218  +2.32  -5.02c   -2.0000          26
iter: 507 18:17:02    -5.681491  +2.25  -5.19c   -2.0000          29
iter: 508 18:20:27    -5.681482  +2.32  -2.64    -2.0000         101
iter: 509 18:20:57    -6.231142  +1.75  -4.45c   -2.0000           9
iter: 510 18:21:09    -6.374837  +1.41  -4.08c   -2.0000           6
iter: 511 18:21:24    -6.257238  +1.71  -4.01c   -2.0000           7
iter: 512 18:21:51    -6.178118  +2.19  -3.97    -2.0000          13
iter: 513 18:22:13    -6.401300  +1.63  -4.75c   -2.0000          11
iter: 514 18:22:28    -6.530256  +0.95  -4.91c   -2.0000           7
iter: 515 18:22:43    -6.511687  +1.41  -4.39c   -2.0000           7
iter: 516 18:23:02    -6.395212  +1.94  -4.48c   -2.0000           9
iter: 517 18:23:33    -6.457989  +1.45  -4.22c   -2.0000          15
iter: 518 18:23:54    -6.586988  +0.79  -5.16c   -2.0000          10
iter: 519 18:24:13    -6.608321  +0.87  -4.79c   -2.0000           9
iter: 520 18:24:34    -6.616614  +0.87  -4.87c   -2.0000          10
iter: 521 18:24:52    -6.596828  +1.02  -4.46c   -2.0000           9
iter: 522 18:25:13    -6.613892  +1.27  -4.71c   -2.0000          10
iter: 523 18:25:32    -6.643788  +0.64  -4.18c   -2.0000           9
iter: 524 18:25:49    -6.657035  +0.37  -5.01c   -2.0000           8
iter: 525 18:26:08    -6.632290  +0.97  -3.07    -2.0000           9
iter: 526 18:26:30    -6.655419  +0.56  -4.49c   -2.0000          11
iter: 527 18:27:01    -6.661328  +0.53  -3.72    -2.0000          15
iter: 528 18:27:20    -6.654615  +0.73  -3.75    -2.0000           9
iter: 529 18:27:41    -6.649268  +0.81  -2.59    -2.0000          10
iter: 530 18:28:04    -6.659770  +0.76  -4.44c   -2.0000          11
iter: 531 18:28:27    -6.664695  +0.82  -4.03c   -2.0000          11
iter: 532 18:28:48    -6.670677  +0.55  -4.59c   -2.0000          10
iter: 533 18:29:07    -6.678222  +0.36  -4.41c   -2.0000           9
iter: 534 18:29:18    -6.677296  +1.11  -4.10c   -2.0000           5
iter: 535 18:29:36    -6.667173  +0.70  -3.70    -2.0000           9
iter: 536 18:29:55    -6.685803  +0.32  -4.08c   -2.0000           9
iter: 537 18:30:16    -6.689712  +0.44  -4.00c   -2.0000          10
iter: 538 18:30:43    -6.692077  +0.24  -3.69    -2.0000          13
iter: 539 18:31:04    -6.687147  +0.42  -3.78    -2.0000          10
iter: 540 18:31:19    -6.688743  +0.27  -3.03    -2.0000           7
iter: 541 18:31:42    -6.686868c +0.45  -3.60    -2.0000          11
iter: 542 18:31:58    -6.686165c +0.38  -4.13c   -2.0000           8
iter: 543 18:32:17    -6.686649c +0.48  -4.59c   -2.0000           9
iter: 544 18:32:36    -6.680671  +0.48  -3.62    -2.0000           9
iter: 545 18:32:57    -6.682707  +0.41  -4.45c   -2.0000          10
iter: 546 18:33:13    -6.682877c +0.50  -5.04c   -2.0000           8
iter: 547 18:33:30    -6.680649c +0.52  -3.95    -2.0000           8
iter: 548 18:33:47    -6.684268c +0.45  -3.87    -2.0000           8
iter: 549 18:34:10    -6.684513c +0.49  -3.65    -2.0000          11
iter: 550 18:34:31    -6.680503  +0.57  -4.23c   -2.0000          10
iter: 551 18:34:50    -6.684224  +0.49  -3.67    -2.0000           9
iter: 552 18:35:11    -6.685119  +0.56  -2.86    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 553 18:35:56    -7.291112  +0.90  -4.97c   -2.0000          10
iter: 554 18:36:15    -7.287598  +1.08  -4.88c   -2.0000           9
iter: 555 18:36:31    -7.323885  +0.76  -5.30c   -2.0000           8
iter: 556 18:36:52    -7.302874  +1.09  -4.92c   -2.0000          10
iter: 557 18:37:09    -7.351370  -0.13  -4.76c   -2.0000           8
iter: 558 18:37:26    -7.353163  -0.15  -4.36c   -2.0000           8
iter: 559 18:37:38    -7.352823c +0.05  -3.51    -2.0000           6
iter: 560 18:37:55    -7.346749  +0.46  -4.21c   -2.0000           8
iter: 561 18:38:12    -7.351900  +0.27  -4.65c   -2.0000           8
iter: 562 18:38:24    -7.359972  -0.72  -4.27c   -2.0000           6
iter: 563 18:38:37    -7.361112  -1.39  -4.37c   -2.0000           6
iter: 564 18:38:50    -7.361205c -1.07  -4.88c   -2.0000           6
iter: 565 18:39:03    -7.352712  +0.26  -4.54c   -2.0000           6
iter: 566 18:39:17    -7.361732  -1.39  -4.81c   -2.0000           7
iter: 567 18:39:28    -7.361996  -1.89  -4.10c   -2.0000           5
iter: 568 18:39:41    -7.361928c -1.51  -4.92c   -2.0000           6
iter: 569 18:39:53    -7.361319c -0.78  -4.36c   -2.0000           6
iter: 570 18:40:04    -7.362035c -1.67  -4.07c   -2.0000           5
iter: 571 18:40:15    -7.362151c -2.23  -3.99    -2.0000           5
iter: 572 18:40:23    -7.362153c -2.17  -2.90    -2.0000           4
iter: 573 18:40:34    -7.362092c -1.76  -4.47c   -2.0000           5
iter: 574 18:40:43    -7.362150c -1.90  -3.08    -2.0000           4
iter: 575 18:40:49    -7.362218c -2.70  -4.17c   -2.0000           3
iter: 576 18:40:56    -7.362228c -2.85  -3.65    -2.0000           3
iter: 577 18:41:01    -7.362223c -2.66  -3.96    -2.0000           2
iter: 578 18:41:09    -7.362212c -2.42  -3.48    -2.0000           4
iter: 579 18:41:14    -7.362234c -2.92  -4.29c   -2.0000           2
iter: 580 18:41:19    -7.362244c -3.31  -4.30c   -2.0000           2
iter: 581 18:41:25    -7.362249c -3.36  -3.92    -2.0000           3
iter: 582 18:41:30    -7.362249c -3.23  -4.47c   -2.0000           2
iter: 583 18:41:37    -7.362252c -3.59  -3.90    -2.0000           3
iter: 584 18:41:41    -7.362252c -3.66  -4.76c   -2.0000           2
iter: 585 18:41:46    -7.362253c -3.73  -4.80c   -2.0000           2
iter: 586 18:41:53    -7.362255c -3.82  -4.03c   -2.0000           3
iter: 587 18:41:57    -7.362256c -3.91  -5.04c   -2.0000           2
iter: 588 18:42:04    -7.362256c -4.09  -4.30c   -2.0000           3
iter: 589 18:42:09    -7.362256c -4.30  -5.28c   -2.0000           2
iter: 590 18:42:11    -7.362256c -4.36  -4.98c   -2.0000           1
iter: 591 18:42:16    -7.362256c -4.48  -4.99c   -2.0000           2
iter: 592 18:42:23    -7.362256c -4.49  -4.23c   -2.0000           3
iter: 593 18:42:27    -7.362257c -4.47  -5.41c   -2.0000           2
iter: 594 18:42:32    -7.362257c -4.91  -5.00c   -2.0000           2
iter: 595 18:42:39    -7.362257c -4.97  -4.25c   -2.0000           3
iter: 596 18:42:43    -7.362257c -5.08  -5.61c   -2.0000           2
iter: 597 18:42:46    -7.362257c -5.08  -5.44c   -2.0000           1
iter: 598 18:42:51    -7.362257c -5.27  -5.18c   -2.0000           2
iter: 599 18:42:55    -7.362257c -5.28  -4.78c   -2.0000           2
iter: 600 18:43:02    -7.362257c -5.30  -4.00    -2.0000           3
iter: 601 18:43:07    -7.362257c -5.44  -5.55c   -2.0000           2
iter: 602 18:43:11    -7.362257c -5.53  -4.97c   -2.0000           2
iter: 603 18:43:18    -7.362257c -5.41  -4.26c   -2.0000           3
iter: 604 18:43:23    -7.362257c -5.07  -5.40c   -2.0000           2
iter: 605 18:43:25    -7.362257c -5.47  -5.55c   -2.0000           1
iter: 606 18:43:30    -7.362257c -5.53  -5.28c   -2.0000           2
iter: 607 18:43:35    -7.362257c -5.83  -4.71c   -2.0000           2
iter: 608 18:43:42    -7.362257c -5.61  -3.92    -2.0000           3
iter: 609 18:43:44    -7.362257c -6.15c -6.11c   -2.0000           1

Occupied states converged after 237 e/g evaluations
Unoccupied states are not converged.

Converged after 609 iterations.

Dipole moment: (-0.000253, 0.000017, 0.156961) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.696781)
   1 H  ( 0.000000,  0.000000,  0.007569)
   2 H  ( 0.000000,  0.000000,  0.007569)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:        +13.049954
Potential:      -11.487630
External:        +0.000000
XC:              -9.264272
Entropy (-ST):   +0.000000
Local:           +0.339691
SIC:             +0.000000
--------------------------
Free energy:     -7.362257
Extrapolated:    -7.362257

Spin contamination: 0.031526 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.11508    1.00000    -34.83909    1.00000
    1    -20.48989    1.00000    -20.97441    1.00000
    2    -16.56737    1.00000    -17.41917    1.00000
    3    -12.67553    0.00000    -17.27275    1.00000
    4     -2.53406    0.00000     -2.70356    0.00000
    5     -0.29020    0.00000     -1.61200    1.00000
    6      6.75558    0.00000     -1.56758    0.00000
    7      8.37063    0.00000     -0.74738    0.00000
    8     12.18454    0.00000     -0.53740    0.00000
    9     12.35936    0.00000     17.05286    0.00000
   10     17.48500    0.00000     17.40074    0.00000
   11     17.61460    0.00000     21.56896    0.00000
   12     17.98543    0.00000     61.10396    0.00000
   13     22.10468    0.00000    358.88181    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.043     0.043   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.860     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:                                0.254     0.254   0.0% |
 Hartree integrate/restrict:                 0.028     0.028   0.0% |
 Poisson:                                    0.205     0.006   0.0% |
  Communicate from 1D:                       0.063     0.063   0.0% |
  Communicate from 2D:                       0.055     0.055   0.0% |
  Communicate to 1D:                         0.023     0.023   0.0% |
  Communicate to 2D:                         0.032     0.032   0.0% |
  FFT 1D:                                    0.009     0.009   0.0% |
  FFT 2D:                                    0.017     0.017   0.0% |
 XC 3D grid:                                 1.364     1.364   0.0% |
 vbar:                                       0.005     0.005   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                8833.029     3.658   0.0% |
 Apply hamiltonian:                          0.183     0.183   0.0% |
 Density:                                    0.038     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   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:                8824.861    61.397   0.7% |
  Get Search Direction:                    269.407   269.407   3.0% ||
  Inner loop:                             8476.456   157.808   1.8% ||
   Energy and gradients:                   852.528    26.944   0.3% |
    Unitary gradients:                      38.394    38.394   0.4% |
    e/g grid calculations:                 787.190    27.163   0.3% |
     Apply hamiltonian:                    760.027   760.027   8.6% |--|
   Unitary matrix:                           1.914     1.914   0.0% |
   Update Kohn-Sham energy:               7464.206     0.165   0.0% |
    Density:                               165.486     0.102   0.0% |
     Atomic density matrices:               12.010    12.010   0.1% |
     Mix:                                  136.318   136.318   1.5% ||
     Multipole moments:                      0.487     0.487   0.0% |
     Pseudo density:                        16.569    16.473   0.2% |
      Symmetrize density:                    0.096     0.096   0.0% |
    Hamiltonian:                          7298.555     9.502   0.1% |
     Atomic:                                 1.099     1.080   0.0% |
      XC Correction:                         0.019     0.019   0.0% |
     Calculate atomic Hamiltonians:          1.339     1.339   0.0% |
     Communicate:                          505.269   505.269   5.7% |-|
     Hartree integrate/restrict:           150.622   150.622   1.7% ||
     New Kinetic Energy:                    45.352    45.352   0.5% |
     Poisson:                              744.547    22.125   0.3% |
      Communicate from 1D:                 187.041   187.041   2.1% ||
      Communicate from 2D:                 190.910   190.910   2.2% ||
      Communicate to 1D:                   100.159   100.159   1.1% |
      Communicate to 2D:                   142.686   142.686   1.6% ||
      FFT 1D:                               37.225    37.225   0.4% |
      FFT 2D:                               64.401    64.401   0.7% |
     XC 3D grid:                          5825.999  5825.999  65.9% |-------------------------|
     vbar:                                  14.824    14.824   0.2% |
  Orthonormalize:                           17.600     0.238   0.0% |
   calc_s_matrix:                            2.583     2.583   0.0% |
   inverse-cholesky:                         2.528     2.528   0.0% |
   projections:                              0.155     0.155   0.0% |
   rotate_psi_s:                            12.096    12.096   0.1% |
 Hamiltonian:                                1.715     0.003   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:                               0.119     0.119   0.0% |
  Hartree integrate/restrict:                0.028     0.028   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.176     0.008   0.0% |
   Communicate from 1D:                      0.032     0.032   0.0% |
   Communicate from 2D:                      0.054     0.054   0.0% |
   Communicate to 1D:                        0.025     0.025   0.0% |
   Communicate to 2D:                        0.032     0.032   0.0% |
   FFT 1D:                                   0.009     0.009   0.0% |
   FFT 2D:                                   0.016     0.016   0.0% |
  XC 3D grid:                                1.375     1.375   0.0% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.031     0.000   0.0% |
  Orthonormalize:                            0.031     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:                             0.020     0.020   0.0% |
 Subspace diag:                              2.544     0.003   0.0% |
  calc_h_matrix:                             2.276     0.083   0.0% |
   Apply hamiltonian:                        2.193     2.193   0.0% |
  diagonalize:                               0.019     0.019   0.0% |
  rotate_psi:                                0.245     0.245   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.697     4.697   0.1% |
-------------------------------------------------------------------
Total:                                              8839.630 100.0%

Memory usage: 703.06 MiB
Date: Mon Oct  2 18:43:48 2023
