
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.9.2b1
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User:   aes38@compute-7
Date:   Mon Oct  2 15:38:19 2023
Arch:   x86_64
Pid:    2017256
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fromg/fifthext
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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 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: -1519.191991  # 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: 144*144*136 grid
  Fine grid: 288*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 288*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: [2, 0, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 191.41 MiB
  Calculator: 41.55 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.49 MiB
      Arrays: 11.23 MiB
      XC: 1.26 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 13.88 MiB
      Arrays psit_nG: 11.78 MiB
      Eigensolver: 2.10 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 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: -1519.191991  # 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: 240.37 MiB
  Calculator: 41.55 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.49 MiB
      Arrays: 11.23 MiB
      XC: 1.26 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 13.88 MiB
      Arrays psit_nG: 11.78 MiB
      Eigensolver: 2.10 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
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
              .----------------------------------------------------.  
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 |            |                   N                                |  
 |            |                 H   H                              |  
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 |            .----------------------------------------------------.  
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 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   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    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:39:01    -7.099573  +0.89  -4.88c   -2.0000           8
iter:   2 15:39:21    -9.217735  +0.65  -4.22c   -2.0000           9
iter:   3 15:39:48   -10.624158  +1.14  -4.47c   -2.0000          12
iter:   4 15:40:19   -11.075966  +2.21  -3.89    -2.0000          14
iter:   5 15:40:46   -10.333281  +2.73  -4.69c   -2.0000          12
iter:   6 15:41:17   -11.496110  +2.31  -4.48c   -2.0000          14
iter:   7 15:44:59   -12.329540  +0.82  -1.84    -2.0000         101
iter:   8 15:46:00   -12.362619  +1.56  -3.29    -2.0000          28
iter:   9 15:46:44   -12.551534  +1.38  -5.01c   -2.0000          20
iter:  10 15:47:28   -12.865632  +0.84  -2.96    -2.0000          20
iter:  11 15:48:18   -13.148766  +0.46  -2.28    -2.0000          23
iter:  12 15:49:02   -13.392071  +0.01  -5.08c   -2.0000          20
iter:  13 15:52:41   -13.603595  -0.07  -1.60    -2.0000         101
iter:  14 15:54:52   -13.809110  +0.55  -1.86    -2.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter:  15 15:56:24    -3.525247  +3.16  -4.59c   -2.0000          34
iter:  16 15:57:19    -8.162981  +2.37  -3.95    -2.0000          25
iter:  17 15:58:09    -8.875340  +1.80  -4.09c   -2.0000          23
iter:  18 15:59:03    -9.568125  +2.21  -2.45    -2.0000          24
iter:  19 16:00:00   -10.456318  +1.96  -4.85c   -2.0000          26
iter:  20 16:00:55   -11.081160  +1.87  -4.21c   -2.0000          25
iter:  21 16:01:18   -10.787458  +2.45  -2.04    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  22 16:04:09     2.698019  +2.53  -2.61    -2.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter:  23 16:04:49    -6.982843  +1.22  -5.16c   -2.0000          10
iter:  24 16:05:15    -9.167345  +1.67  -4.83c   -2.0000          12
iter:  25 16:05:51   -10.452377  +2.21  -4.06c   -2.0000          16
iter:  26 16:06:14   -11.578379  +2.23  -1.64    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  27 16:07:00    -0.545755  +2.13  -4.82c   -2.0000          11
iter:  28 16:07:22    -0.324912  +3.04  -3.87    -2.0000          10
iter:  29 16:08:26    -1.210021  +2.93  -4.10c   -2.0000          29
iter:  30 16:08:59    -3.424717  +2.53  -4.68c   -2.0000          15
iter:  31 16:09:37    -5.120501  +2.06  -4.43c   -2.0000          17
iter:  32 16:10:12    -6.422015  +1.52  -4.99c   -2.0000          16
iter:  33 16:10:48    -7.472876  +1.03  -4.37c   -2.0000          16
iter:  34 16:11:27    -8.335219  +1.29  -5.02c   -2.0000          18
iter:  35 16:12:09    -9.042018  +1.56  -4.96c   -2.0000          19
iter:  36 16:12:54    -9.769547  +1.42  -4.97c   -2.0000          20
iter:  37 16:13:49   -10.384832  +1.05  -5.05c   -2.0000          25
iter:  38 16:14:46   -10.726409  +1.90  -4.04c   -2.0000          26
iter:  39 16:16:36   -11.400741  +1.32  -1.93    -2.0000          50
MOM has detected variational collapse, occupied orbitals have changed
iter:  40 16:17:01   -12.587871  +1.88  -0.73    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  41 16:18:09   -11.134317  +2.61  -0.75    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  42 16:20:06   -12.079030  +0.43  -2.16    -2.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter:  43 16:20:49   -11.819588  +0.30  -4.07c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  44 16:21:37   -12.338404  +0.80  -1.85    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  45 16:22:40   -11.945942  +1.71  -1.67    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  46 16:23:40   -12.361107  +0.77  -4.49c   -2.0000          12
iter:  47 16:24:03    -8.557173  +2.82  -2.85    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  48 16:24:59   -11.751760  +1.10  -2.70    -2.0000          22
iter:  49 16:25:26   -11.882175  +0.68  -3.74    -2.0000          12
iter:  50 16:25:48   -12.549151  +0.63  -1.76    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  51 16:26:31   -12.592276  +0.80  -1.62    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  52 16:27:11   -12.294601  +0.72  -3.85    -2.0000           7
iter:  53 16:27:34   -12.651129  +2.04  -1.69    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  54 16:27:59   -12.892917  +1.62  -0.75    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  55 16:28:44   -12.449892  +1.46  -3.58    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  56 16:29:27   -12.700403  +0.76  -4.19c   -2.0000          10
iter:  57 16:29:49   -13.024824  +1.66  -1.69    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  58 16:30:34   -13.349973  +0.26  -3.90    -2.0000           9
iter:  59 16:30:57   -13.484467  +1.28  -3.79    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  60 16:31:46   -13.289521  +0.89  -2.18    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  61 16:32:15   -12.567436  +1.23  -4.26c   -2.0000           7
iter:  62 16:32:31   -12.359759  +2.20  -4.23c   -2.0000           7
iter:  63 16:32:56   -12.853156  +1.11  -3.62    -2.0000          11
iter:  64 16:36:37   -13.018082  +0.85  -1.57    -2.0000         101
iter:  65 16:37:06   -13.066980  +0.77  -3.86    -2.0000          13
iter:  66 16:40:48   -13.128134  +0.72  -2.60    -2.0000         101
iter:  67 16:42:16   -13.144778  +1.16  -1.58    -2.0000          40
MOM has detected variational collapse, occupied orbitals have changed
iter:  68 16:45:57   -11.609181  +2.76  -0.84    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  69 16:46:45   -12.811734  +1.94  -3.04    -2.0000          15
iter:  70 16:47:12   -13.124125  +0.79  -3.67    -2.0000          12
iter:  71 16:47:36   -13.129889  +0.70  -3.93    -2.0000          11
iter:  72 16:48:03   -13.163225  +0.84  -3.33    -2.0000          12
iter:  73 16:51:44   -12.775090  +1.75  -2.71    -2.0000         101
iter:  74 16:55:58   -13.170451  +1.26  -4.02c   -2.0000          15
iter:  75 16:56:21   -13.235843  +1.33  -2.72    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  76 16:56:45   -12.363966  +2.47  -0.76    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  77 16:57:33   -12.949525  +1.94  -2.36    -2.0000          13
iter:  78 16:58:06   -13.189877  +0.60  -3.63    -2.0000          15
iter:  79 16:58:33   -13.132493  +1.43  -4.04c   -2.0000          12
iter:  80 16:59:00   -13.191970  +1.09  -4.16c   -2.0000          12
iter:  81 17:02:40   -13.204418  +0.95  -1.71    -2.0000         101
iter:  82 17:04:38   -13.230443  +0.47  -2.98    -2.0000          20
iter:  83 17:05:15   -13.235589  -0.10  -3.86    -2.0000          17
iter:  84 17:05:44   -13.212057  +0.63  -3.82    -2.0000          13
iter:  85 17:06:16   -13.146184  +1.30  -4.03c   -2.0000          14
iter:  86 17:06:47   -13.217384  +0.66  -4.05c   -2.0000          14
iter:  87 17:07:18   -13.222376  +0.72  -3.87    -2.0000          14
iter:  88 17:07:45   -13.226338  +0.76  -4.03c   -2.0000          12
iter:  89 17:08:14   -13.243593  +0.50  -3.51    -2.0000          13
iter:  90 17:08:45   -13.268498  +0.45  -4.00c   -2.0000          14
iter:  91 17:12:26   -13.259417  +0.78  -1.65    -2.0000         101
iter:  92 17:15:21   -13.193354  +1.33  -1.75    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  93 17:15:54   -12.522162  +2.36  -4.01c   -2.0000          10
iter:  94 17:19:35   -13.124104  +1.20  -1.64    -2.0000         101
iter:  95 17:23:44   -13.256423  +0.93  -4.20c   -2.0000          13
iter:  96 17:24:15   -13.206155  +1.33  -4.40c   -2.0000          14
iter:  97 17:24:37   -13.171611  +1.28  -2.69    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  98 17:25:22   -12.981257  +1.89  -3.82    -2.0000           9
iter:  99 17:25:42   -13.225224  +0.72  -3.98    -2.0000           9
iter: 100 17:26:03   -13.238073  +0.74  -4.37c   -2.0000           9
iter: 101 17:26:21   -13.250962  +0.58  -4.03c   -2.0000           8
iter: 102 17:26:47   -13.237006  +0.87  -3.70    -2.0000          12
iter: 103 17:27:12   -13.239420  +1.07  -4.01c   -2.0000          11
iter: 104 17:27:28   -13.259760  +0.61  -3.84    -2.0000           7
iter: 105 17:27:46   -13.269570  -0.05  -3.31    -2.0000           8
iter: 106 17:28:04   -13.273422  -0.74  -3.97    -2.0000           8
iter: 107 17:28:22   -13.256513  +0.63  -4.03c   -2.0000           8
iter: 108 17:28:40   -13.271111  -0.05  -3.82    -2.0000           8
iter: 109 17:28:58   -13.275028  -0.55  -4.16c   -2.0000           8
iter: 110 17:29:17   -13.275902  -0.73  -3.58    -2.0000           8
iter: 111 17:29:35   -13.273916c -0.29  -3.48    -2.0000           8
iter: 112 17:29:55   -13.274873c -0.26  -4.77c   -2.0000           9
iter: 113 17:30:13   -13.276660c -0.67  -4.38c   -2.0000           8
iter: 114 17:30:31   -13.277571c -0.73  -4.39c   -2.0000           8
iter: 115 17:30:47   -13.277284c -0.49  -3.06    -2.0000           7
iter: 116 17:31:03   -13.277790c -0.69  -3.72    -2.0000           7
iter: 117 17:31:21   -13.278081c -0.71  -3.57    -2.0000           8
iter: 118 17:31:30   -13.278379c -0.69  -4.29c   -2.0000           4
iter: 119 17:31:42   -13.278913c -0.81  -3.25    -2.0000           5
iter: 120 17:31:55   -13.279173c -0.76  -3.57    -2.0000           6
iter: 121 17:32:03   -13.279452c -0.85  -4.45c   -2.0000           3
iter: 122 17:32:19   -13.279494c -0.86  -3.74    -2.0000           7
iter: 123 17:32:26   -13.279565c -0.83  -4.55c   -2.0000           3
iter: 124 17:32:42   -13.279786c -0.94  -3.07    -2.0000           7
iter: 125 17:32:47   -13.280056c -1.22  -4.33c   -2.0000           2
iter: 126 17:32:54   -13.280081c -1.22  -4.30c   -2.0000           3
iter: 127 17:33:08   -13.280036c -1.05  -3.37    -2.0000           6
iter: 128 17:33:15   -13.280156c -1.25  -4.56c   -2.0000           3
iter: 129 17:33:31   -13.280227c -1.39  -3.55    -2.0000           7
iter: 130 17:33:47   -13.280233c -1.39  -3.55    -2.0000           7
iter: 131 17:33:54   -13.280124c -1.18  -4.34c   -2.0000           3
iter: 132 17:34:02   -13.280157c -1.39  -4.07c   -2.0000           3
iter: 133 17:34:09   -13.280108c -1.41  -3.99    -2.0000           3
iter: 134 17:34:25   -13.280053c -1.45  -4.15c   -2.0000           7
iter: 135 17:34:40   -13.280083c -1.36  -2.53    -2.0000           7
iter: 136 17:34:45   -13.280127c -1.28  -4.23c   -2.0000           2
iter: 137 17:34:50   -13.280206c -1.47  -4.28c   -2.0000           2
iter: 138 17:34:58   -13.280265c -1.39  -4.32c   -2.0000           3
iter: 139 17:35:03   -13.280310c -1.37  -4.20c   -2.0000           2
iter: 140 17:35:08   -13.280353c -1.49  -4.30c   -2.0000           2
iter: 141 17:35:15   -13.280262c -1.38  -4.80c   -2.0000           3
iter: 142 17:35:22   -13.280228c -1.51  -4.35c   -2.0000           3
iter: 143 17:35:27   -13.280263c -1.65  -4.38c   -2.0000           2
iter: 144 17:35:32   -13.280246c -1.45  -4.35c   -2.0000           2
iter: 145 17:35:37   -13.280360c -1.86  -4.58c   -2.0000           2
iter: 146 17:35:43   -13.280462c -2.04  -4.48c   -2.0000           2
iter: 147 17:35:48   -13.280457c -1.80  -4.52c   -2.0000           2
iter: 148 17:35:55   -13.280419c -1.75  -4.13c   -2.0000           3
iter: 149 17:36:09   -13.280255c -1.37  -3.68    -2.0000           6
iter: 150 17:36:25   -13.280063c -1.26  -1.97    -2.0000           7
iter: 151 17:36:30   -13.279940c -1.23  -4.12c   -2.0000           2
iter: 152 17:36:37   -13.280000c -1.31  -4.22c   -2.0000           3
iter: 153 17:36:46   -13.280226c -1.42  -4.25c   -2.0000           4
iter: 154 17:36:51   -13.280414c -1.53  -4.75c   -2.0000           2
iter: 155 17:36:56   -13.280559c -1.84  -4.71c   -2.0000           2
iter: 156 17:37:01   -13.280639c -2.08  -4.52c   -2.0000           2
iter: 157 17:37:06   -13.280639c -2.05  -4.33c   -2.0000           2
iter: 158 17:37:12   -13.280600c -2.40  -4.53c   -2.0000           2
iter: 159 17:37:17   -13.280559c -2.57  -4.65c   -2.0000           2
iter: 160 17:37:22   -13.280527c -2.80  -4.74c   -2.0000           2
iter: 161 17:37:27   -13.280516c -2.91  -5.04c   -2.0000           2
iter: 162 17:37:32   -13.280477c -2.40  -4.99c   -2.0000           2
iter: 163 17:37:37   -13.280403c -2.06  -4.58c   -2.0000           2
iter: 164 17:37:44   -13.280219c -1.61  -4.81c   -2.0000           3
iter: 165 17:37:49   -13.280227c -1.85  -4.38c   -2.0000           2
iter: 166 17:37:57   -13.280347c -1.97  -4.35c   -2.0000           3
iter: 167 17:38:04   -13.280443c -1.60  -4.45c   -2.0000           3
iter: 168 17:38:09   -13.280498c -1.91  -4.50c   -2.0000           2
iter: 169 17:38:14   -13.280543c -2.08  -4.57c   -2.0000           2
iter: 170 17:38:19   -13.280561c -2.09  -4.59c   -2.0000           2
iter: 171 17:38:26   -13.280567c -2.10  -4.17c   -2.0000           3
iter: 172 17:38:31   -13.280573c -2.34  -4.72c   -2.0000           2
iter: 173 17:38:36   -13.280556c -2.47  -4.85c   -2.0000           2
iter: 174 17:38:42   -13.280558c -2.53  -4.79c   -2.0000           2
iter: 175 17:38:45   -13.280571c -2.73  -4.85c   -2.0000           1
iter: 176 17:38:48   -13.280572c -2.90  -4.97c   -2.0000           1
iter: 177 17:38:51   -13.280574c -3.21  -5.21c   -2.0000           1
iter: 178 17:38:54   -13.280571c -3.35  -5.06c   -2.0000           1
iter: 179 17:38:56   -13.280563c -2.93  -5.01c   -2.0000           1
iter: 180 17:38:59   -13.280560c -3.32  -5.26c   -2.0000           1
iter: 181 17:39:02   -13.280555c -3.13  -4.93c   -2.0000           1
iter: 182 17:39:05   -13.280551c -3.16  -4.95c   -2.0000           1
iter: 183 17:39:08   -13.280543c -2.73  -4.56c   -2.0000           1
iter: 184 17:39:15   -13.280527c -2.45  -4.36c   -2.0000           3
iter: 185 17:39:20   -13.280520c -2.39  -4.63c   -2.0000           2
iter: 186 17:39:25   -13.280528c -2.71  -4.70c   -2.0000           2
iter: 187 17:39:30   -13.280540c -2.74  -4.74c   -2.0000           2
iter: 188 17:39:36   -13.280547c -2.60  -4.67c   -2.0000           2
iter: 189 17:39:41   -13.280552c -2.92  -4.74c   -2.0000           2
iter: 190 17:39:46   -13.280553c -3.03  -4.80c   -2.0000           2
iter: 191 17:39:51   -13.280552c -3.35  -4.79c   -2.0000           2
iter: 192 17:39:56   -13.280550c -3.19  -4.76c   -2.0000           2
iter: 193 17:40:01   -13.280550c -2.52  -4.85c   -2.0000           2
iter: 194 17:40:04   -13.280556c -3.34  -5.55c   -2.0000           1
iter: 195 17:40:07   -13.280563c -3.59  -5.22c   -2.0000           1
iter: 196 17:40:12   -13.280568c -3.44  -4.91c   -2.0000           2
iter: 197 17:40:17   -13.280571c -3.08  -4.91c   -2.0000           2
iter: 198 17:40:22   -13.280568c -3.03  -4.95c   -2.0000           2
iter: 199 17:40:27   -13.280564c -3.28  -5.14c   -2.0000           2
iter: 200 17:40:32   -13.280554c -3.19  -5.00c   -2.0000           2
iter: 201 17:40:37   -13.280548c -3.21  -5.18c   -2.0000           2
iter: 202 17:40:40   -13.280551c -3.30  -5.04c   -2.0000           1
iter: 203 17:40:43   -13.280559c -3.10  -4.92c   -2.0000           1
iter: 204 17:40:48   -13.280566c -3.73  -5.26c   -2.0000           2
iter: 205 17:40:53   -13.280572c -3.84  -5.30c   -2.0000           2
iter: 206 17:40:56   -13.280572c -3.55  -5.21c   -2.0000           1
iter: 207 17:40:59   -13.280568c -3.66  -5.08c   -2.0000           1
iter: 208 17:41:04   -13.280551c -3.31  -4.49c   -2.0000           2
iter: 209 17:41:07   -13.280539c -3.23  -4.77c   -2.0000           1
iter: 210 17:41:12   -13.280540c -3.47  -4.76c   -2.0000           2
iter: 211 17:41:17   -13.280543c -3.47  -4.99c   -2.0000           2
iter: 212 17:41:22   -13.280554c -3.51  -5.16c   -2.0000           2
iter: 213 17:41:27   -13.280571c -3.32  -4.98c   -2.0000           2
iter: 214 17:41:32   -13.280589c -3.01  -4.86c   -2.0000           2
iter: 215 17:41:37   -13.280594c -3.43  -5.16c   -2.0000           2
iter: 216 17:41:40   -13.280588c -3.56  -5.38c   -2.0000           1
iter: 217 17:41:45   -13.280573c -3.75  -4.84c   -2.0000           2
iter: 218 17:41:50   -13.280546c -3.05  -4.74c   -2.0000           2
iter: 219 17:41:55   -13.280539c -3.54  -4.95c   -2.0000           2
iter: 220 17:42:00   -13.280545c -3.38  -5.00c   -2.0000           2
iter: 221 17:42:05   -13.280561c -3.54  -4.93c   -2.0000           2
iter: 222 17:42:10   -13.280573c -3.96  -5.08c   -2.0000           2
iter: 223 17:42:15   -13.280587c -3.94  -5.07c   -2.0000           2
iter: 224 17:42:20   -13.280589c -3.69  -5.09c   -2.0000           2
iter: 225 17:42:25   -13.280580c -3.76  -5.09c   -2.0000           2
iter: 226 17:42:28   -13.280570c -4.10  -5.65c   -2.0000           1
iter: 227 17:42:31   -13.280561c -4.25  -5.64c   -2.0000           1
iter: 228 17:42:34   -13.280561c -4.56  -5.85c   -2.0000           1
iter: 229 17:42:37   -13.280566c -4.42  -5.67c   -2.0000           1
iter: 230 17:42:40   -13.280573c -4.35  -5.61c   -2.0000           1
iter: 231 17:42:43   -13.280573c -4.81  -6.24c   -2.0000           1
iter: 232 17:42:46   -13.280573c -4.31  -5.92c   -2.0000           1
iter: 233 17:42:48   -13.280573c -4.06  -5.62c   -2.0000           1
iter: 234 17:42:51   -13.280572c -4.10  -6.26c   -2.0000           1
iter: 235 17:42:54   -13.280568c -3.61  -5.47c   -2.0000           1
iter: 236 17:42:57   -13.280568c -4.38  -6.36c   -2.0000           1
iter: 237 17:43:00   -13.280567c -4.85  -5.78c   -2.0000           1
iter: 238 17:43:03   -13.280565c -4.13  -5.42c   -2.0000           1
iter: 239 17:43:06   -13.280561c -3.71  -5.13c   -2.0000           1
iter: 240 17:43:09   -13.280556c -3.38  -4.79c   -2.0000           1
iter: 241 17:43:11   -13.280556c -3.72  -4.83c   -2.0000           1
iter: 242 17:43:14   -13.280559c -3.88  -4.83c   -2.0000           1
iter: 243 17:43:17   -13.280572c -3.66  -4.68c   -2.0000           1
iter: 244 17:43:24   -13.280581c -3.37  -4.51c   -2.0000           3
iter: 245 17:43:27   -13.280575c -3.68  -4.80c   -2.0000           1
iter: 246 17:43:35   -13.280566c -3.67  -4.75c   -2.0000           3
iter: 247 17:43:40   -13.280568c -3.90  -4.69c   -2.0000           2
iter: 248 17:43:43   -13.280571c -4.50  -5.13c   -2.0000           1
iter: 249 17:43:46   -13.280571c -4.61  -5.47c   -2.0000           1
iter: 250 17:43:49   -13.280570c -4.29  -4.96c   -2.0000           1
iter: 251 17:43:52   -13.280568c -4.65  -5.69c   -2.0000           1
iter: 252 17:43:54   -13.280566c -4.61  -5.08c   -2.0000           1
iter: 253 17:43:57   -13.280565c -4.34  -4.92c   -2.0000           1
iter: 254 17:44:00   -13.280561c -4.04  -4.51c   -2.0000           1
iter: 255 17:44:03   -13.280556c -4.15  -4.69c   -2.0000           1
iter: 256 17:44:06   -13.280561c -3.99  -5.23c   -2.0000           1
iter: 257 17:44:09   -13.280571c -4.38  -5.52c   -2.0000           1
iter: 258 17:44:16   -13.280581c -4.20  -4.61c   -2.0000           3
iter: 259 17:44:19   -13.280578c -4.63  -5.25c   -2.0000           1
iter: 260 17:44:26   -13.280565c -3.63  -4.65c   -2.0000           3
iter: 261 17:44:29   -13.280568c -3.81  -5.06c   -2.0000           1
iter: 262 17:44:36   -13.280572c -3.82  -4.61c   -2.0000           3
iter: 263 17:44:39   -13.280571c -4.69  -4.94c   -2.0000           1
iter: 264 17:44:47   -13.280564c -3.93  -4.75c   -2.0000           3
iter: 265 17:44:50   -13.280562c -4.06  -4.73c   -2.0000           1
iter: 266 17:44:57   -13.280572c -3.72  -4.61c   -2.0000           3
iter: 267 17:45:00   -13.280568c -4.43  -4.62c   -2.0000           1
iter: 268 17:45:09   -13.280564c -3.40  -4.75c   -2.0000           4
iter: 269 17:45:16   -13.280554c -3.46  -4.90c   -2.0000           3
iter: 270 17:45:19   -13.280579c -3.04  -4.73c   -2.0000           1
iter: 271 17:45:22   -13.280572c -4.57  -5.50c   -2.0000           1
iter: 272 17:45:25   -13.280572c -5.07  -5.22c   -2.0000           1
iter: 273 17:45:32   -13.280567c -4.23  -4.67c   -2.0000           3
iter: 274 17:45:35   -13.280562c -4.37  -4.79c   -2.0000           1
iter: 275 17:45:42   -13.280565c -3.79  -4.54c   -2.0000           3
iter: 276 17:45:50   -13.280567c -4.24  -4.81c   -2.0000           3
iter: 277 17:45:53   -13.280572c -3.47  -4.96c   -2.0000           1
iter: 278 17:45:55   -13.280570c -5.12  -5.49c   -2.0000           1
iter: 279 17:45:58   -13.280569c -4.72  -5.58c   -2.0000           1
iter: 280 17:46:01   -13.280567c -4.25  -4.84c   -2.0000           1
iter: 281 17:46:04   -13.280566c -5.04  -5.53c   -2.0000           1
iter: 282 17:46:07   -13.280566c -5.36  -5.90c   -2.0000           1
iter: 283 17:46:10   -13.280566c -4.76  -5.45c   -2.0000           1
iter: 284 17:46:13   -13.280566c -4.20  -4.85c   -2.0000           1
iter: 285 17:46:16   -13.280566c -4.15  -4.85c   -2.0000           1
iter: 286 17:46:23   -13.280566c -4.25  -4.54c   -2.0000           3
iter: 287 17:46:26   -13.280565c -3.88  -4.88c   -2.0000           1
iter: 288 17:46:33   -13.280571c -3.60  -4.92c   -2.0000           3
iter: 289 17:46:36   -13.280557c -3.24  -5.04c   -2.0000           1
iter: 290 17:46:39   -13.280570c -4.58  -5.39c   -2.0000           1
iter: 291 17:46:42   -13.280572c -5.13  -5.36c   -2.0000           1
iter: 292 17:46:45   -13.280572c -4.59  -4.98c   -2.0000           1
iter: 293 17:46:48   -13.280568c -4.39  -5.20c   -2.0000           1
iter: 294 17:46:53   -13.280560c -4.15  -4.41c   -2.0000           2
iter: 295 17:46:55   -13.280557c -4.00  -4.96c   -2.0000           1
iter: 296 17:47:03   -13.280564c -3.66  -4.62c   -2.0000           3
iter: 297 17:47:06   -13.280572c -3.24  -4.85c   -2.0000           1
iter: 298 17:47:08   -13.280571c -3.96  -4.82c   -2.0000           1
iter: 299 17:47:16   -13.280565c -3.74  -4.65c   -2.0000           3
iter: 300 17:47:19   -13.280563c -3.75  -4.67c   -2.0000           1
iter: 301 17:47:26   -13.280572c -3.24  -4.62c   -2.0000           3
iter: 302 17:47:29   -13.280556c -2.71  -4.66c   -2.0000           1
iter: 303 17:47:34   -13.280568c -4.33  -4.36c   -2.0000           2
iter: 304 17:47:37   -13.280572c -5.16  -5.88c   -2.0000           1
iter: 305 17:47:40   -13.280572c -5.13  -5.55c   -2.0000           1
iter: 306 17:47:42   -13.280569c -4.77  -5.17c   -2.0000           1
iter: 307 17:47:45   -13.280566c -4.63  -5.17c   -2.0000           1
iter: 308 17:47:48   -13.280563c -4.72  -5.10c   -2.0000           1
iter: 309 17:47:51   -13.280563c -4.93  -5.52c   -2.0000           1
iter: 310 17:47:54   -13.280566c -5.11  -5.72c   -2.0000           1
iter: 311 17:47:57   -13.280572c -4.39  -5.57c   -2.0000           1
iter: 312 17:48:00   -13.280578c -4.09  -5.39c   -2.0000           1
iter: 313 17:48:03   -13.280575c -4.54  -5.94c   -2.0000           1
iter: 314 17:48:06   -13.280566c -4.88  -5.59c   -2.0000           1
iter: 315 17:48:09   -13.280564c -4.52  -5.59c   -2.0000           1
iter: 316 17:48:12   -13.280557c -3.69  -4.91c   -2.0000           1
iter: 317 17:48:14   -13.280557c -4.33  -5.53c   -2.0000           1
iter: 318 17:48:17   -13.280556c -4.07  -5.37c   -2.0000           1
iter: 319 17:48:25   -13.280555c -3.48  -4.67c   -2.0000           3
iter: 320 17:48:28   -13.280558c -4.49  -5.18c   -2.0000           1
iter: 321 17:48:30   -13.280565c -3.93  -4.78c   -2.0000           1
iter: 322 17:48:38   -13.280569c -3.50  -4.93c   -2.0000           3
iter: 323 17:48:41   -13.280567c -4.05  -4.86c   -2.0000           1
iter: 324 17:48:48   -13.280562c -3.71  -4.87c   -2.0000           3
iter: 325 17:48:51   -13.280565c -4.50  -4.80c   -2.0000           1
iter: 326 17:48:59   -13.280574c -3.60  -4.83c   -2.0000           3
iter: 327 17:49:01   -13.280564c -4.15  -4.65c   -2.0000           1
iter: 328 17:49:11   -13.280555c -3.58  -4.83c   -2.0000           4
iter: 329 17:49:14   -13.280562c -4.34  -4.61c   -2.0000           1
iter: 330 17:49:23   -13.280583c -3.30  -4.60c   -2.0000           4
iter: 331 17:49:31   -13.280560c -3.77  -5.39c   -2.0000           3
iter: 332 17:49:36   -13.280570c -3.66  -4.46c   -2.0000           2
iter: 333 17:49:39   -13.280567c -4.82  -5.20c   -2.0000           1
iter: 334 17:49:41   -13.280567c -4.92  -5.32c   -2.0000           1
iter: 335 17:49:44   -13.280567c -4.71  -5.15c   -2.0000           1
iter: 336 17:49:47   -13.280567c -4.80  -5.19c   -2.0000           1
iter: 337 17:49:57   -13.280564c -4.03  -4.90c   -2.0000           4
iter: 338 17:50:06   -13.280567c -3.69  -4.89c   -2.0000           4
iter: 339 17:50:16   -13.280555c -2.84  -4.97c   -2.0000           4
iter: 340 17:50:18   -13.280564c -4.86  -4.74c   -2.0000           1
iter: 341 17:50:28   -13.280564c -4.74  -4.97c   -2.0000           4
iter: 342 17:50:31   -13.280567c -4.71  -4.98c   -2.0000           1
iter: 343 17:50:40   -13.280566c -3.90  -4.58c   -2.0000           4
iter: 344 17:50:45   -13.280559c -4.31  -4.38c   -2.0000           2
iter: 345 17:50:50   -13.280570c -4.22  -4.72c   -2.0000           2
iter: 346 17:50:53   -13.280565c -5.40  -5.44c   -2.0000           1
iter: 347 17:50:56   -13.280563c -5.53  -5.47c   -2.0000           1
iter: 348 17:50:59   -13.280559c -4.82  -5.02c   -2.0000           1
iter: 349 17:51:08   -13.280553c -4.25  -4.92c   -2.0000           4
iter: 350 17:51:13   -13.280559c -4.40  -4.50c   -2.0000           2
iter: 351 17:51:19   -13.280565c -3.15  -4.41c   -2.0000           2
iter: 352 17:51:21   -13.280563c -5.67  -5.04c   -2.0000           1
iter: 353 17:51:27   -13.280560c -5.22  -4.56c   -2.0000           2
iter: 354 17:51:29   -13.280562c -5.70  -5.35c   -2.0000           1
iter: 355 17:51:35   -13.280566c -4.40  -4.45c   -2.0000           2
iter: 356 17:51:40   -13.280563c -4.44  -4.74c   -2.0000           2
iter: 357 17:51:43   -13.280561c -5.12  -5.04c   -2.0000           1
iter: 358 17:51:48   -13.280561c -4.81  -4.54c   -2.0000           2
iter: 359 17:51:51   -13.280563c -5.14  -5.37c   -2.0000           1
iter: 360 17:51:56   -13.280566c -4.56  -4.48c   -2.0000           2
iter: 361 17:51:59   -13.280560c -3.99  -5.03c   -2.0000           1
iter: 362 17:52:04   -13.280561c -4.80  -4.66c   -2.0000           2
iter: 363 17:52:07   -13.280563c -5.47  -5.49c   -2.0000           1
iter: 364 17:52:09   -13.280563c -5.18  -5.58c   -2.0000           1
iter: 365 17:52:14   -13.280563c -4.80  -4.79c   -2.0000           2
iter: 366 17:52:17   -13.280563c -5.38  -5.31c   -2.0000           1
iter: 367 17:52:22   -13.280562c -4.49  -4.58c   -2.0000           2
iter: 368 17:52:25   -13.280563c -5.17  -5.10c   -2.0000           1
iter: 369 17:52:30   -13.280564c -4.68  -4.46c   -2.0000           2
iter: 370 17:52:35   -13.280562c -5.10  -4.90c   -2.0000           2
iter: 371 17:52:38   -13.280563c -4.71  -5.28c   -2.0000           1
iter: 372 17:52:41   -13.280562c -5.82  -6.64c   -2.0000           1
iter: 373 17:52:44   -13.280562c -6.14c -6.09c   -2.0000           1

Occupied states converged after 684 e/g evaluations
Unoccupied states are not converged.

Converged after 373 iterations.

Dipole moment: (1.126322, 0.656132, -0.607279) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.455382)
   1 H  ( 0.000000,  0.000000, -0.017732)
   2 H  ( 0.000000,  0.000000, -0.017809)
   3 H  ( 0.000000,  0.000000, -0.000305)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +17.524462
Potential:      -16.404083
External:        +0.000000
XC:             -14.649060
Entropy (-ST):   +0.000000
Local:           +0.248119
SIC:             +0.000000
--------------------------
Free energy:    -13.280562
Extrapolated:   -13.280562

Spin contamination: 0.013435 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.18684    1.00000    -28.44304    1.00000
    1    -16.97933    1.00000    -17.49977    1.00000
    2    -16.87871    1.00000    -17.48838    1.00000
    3    -10.38162    0.00000    -14.66960    1.00000
    4     -1.19850    0.00000     -1.82636    0.00000
    5      0.81139    0.00000     -1.19793    0.00000
    6      0.89789    0.00000     -0.94954    1.00000
    7      6.50086    0.00000     -0.79150    0.00000
    8      6.68872    0.00000     -0.56039    0.00000
    9     10.34445    0.00000     10.41711    0.00000
   10     10.58607    0.00000     14.03234    0.00000
   11     14.81952    0.00000     18.40778    0.00000
   12     14.94567    0.00000     28.83289    0.00000
   13     15.78909    0.00000     46.38756    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.044     0.044   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.976     0.002   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.260     0.260   0.0% |
 Hartree integrate/restrict:                 0.033     0.033   0.0% |
 Poisson:                                    0.193     0.008   0.0% |
  Communicate from 1D:                       0.067     0.067   0.0% |
  Communicate from 2D:                       0.031     0.031   0.0% |
  Communicate to 1D:                         0.025     0.025   0.0% |
  Communicate to 2D:                         0.034     0.034   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.018     0.018   0.0% |
 XC 3D grid:                                 1.481     1.481   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                8061.518     3.696   0.0% |
 Apply hamiltonian:                          0.210     0.210   0.0% |
 Density:                                    0.040     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.034     0.034   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:                8048.668    42.887   0.5% |
  Get Search Direction:                    174.716   174.716   2.2% ||
  Inner loop:                             7819.496   137.974   1.7% ||
   Energy and gradients:                   830.345    25.888   0.3% |
    Unitary gradients:                      35.709    35.709   0.4% |
    e/g grid calculations:                 768.747    24.990   0.3% |
     Apply hamiltonian:                    743.758   743.758   9.2% |---|
   Unitary matrix:                           2.082     2.082   0.0% |
   Update Kohn-Sham energy:               6849.096     0.148   0.0% |
    Density:                               149.025     0.092   0.0% |
     Atomic density matrices:               10.625    10.625   0.1% |
     Mix:                                  120.665   120.665   1.5% ||
     Multipole moments:                      0.539     0.539   0.0% |
     Pseudo density:                        17.104    17.029   0.2% |
      Symmetrize density:                    0.074     0.074   0.0% |
    Hamiltonian:                          6699.924     8.780   0.1% |
     Atomic:                                 1.029     1.013   0.0% |
      XC Correction:                         0.016     0.016   0.0% |
     Calculate atomic Hamiltonians:          1.245     1.245   0.0% |
     Communicate:                          437.549   437.549   5.4% |-|
     Hartree integrate/restrict:           124.431   124.431   1.5% ||
     New Kinetic Energy:                    42.002    42.002   0.5% |
     Poisson:                              658.493    21.300   0.3% |
      Communicate from 1D:                 163.443   163.443   2.0% ||
      Communicate from 2D:                 153.419   153.419   1.9% ||
      Communicate to 1D:                    90.420    90.420   1.1% |
      Communicate to 2D:                   135.953   135.953   1.7% ||
      FFT 1D:                               36.451    36.451   0.5% |
      FFT 2D:                               57.507    57.507   0.7% |
     XC 3D grid:                          5412.529  5412.529  67.1% |--------------------------|
     vbar:                                  13.864    13.864   0.2% |
  Orthonormalize:                           11.569     0.155   0.0% |
   calc_s_matrix:                            1.809     1.809   0.0% |
   inverse-cholesky:                         1.484     1.484   0.0% |
   projections:                              0.099     0.099   0.0% |
   rotate_psi_s:                             8.023     8.023   0.1% |
 Hamiltonian:                                1.880     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:                               0.119     0.119   0.0% |
  Hartree integrate/restrict:                0.033     0.033   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.187     0.006   0.0% |
   Communicate from 1D:                      0.035     0.035   0.0% |
   Communicate from 2D:                      0.060     0.060   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.034     0.034   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.016     0.016   0.0% |
  XC 3D grid:                                1.522     1.522   0.0% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.033     0.000   0.0% |
  Orthonormalize:                            0.033     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.023     0.023   0.0% |
 Subspace diag:                              6.993     0.010   0.0% |
  calc_h_matrix:                             6.292     0.223   0.0% |
   Apply hamiltonian:                        6.069     6.069   0.1% |
  diagonalize:                               0.046     0.046   0.0% |
  rotate_psi:                                0.644     0.644   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.233     5.233   0.1% |
-------------------------------------------------------------------
Total:                                              8068.772 100.0%

Memory usage: 890.00 MiB
Date: Mon Oct  2 17:52:48 2023
