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

User:   aes38@compute-49
Date:   Fri Oct 20 01:08:57 2023
Arch:   x86_64
Pid:    621049
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/thirdext/cg
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/formaldehyde/Real/thirdext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

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

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.99 MiB
  Calculator: 30.14 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: 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': 'fr-cg'},
                use_prec: True}
  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

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

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

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Fletcher-Reeves conj. grad. method
       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 

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

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 243.83 MiB
  Calculator: 31.04 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.00 MiB
      Arrays: 8.10 MiB
      XC: 0.90 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 01:09:15   -18.787192  -0.58  -5.06c   +0.0000           4
iter:   2 01:09:21   -18.796709  -1.07  -4.99c   +0.0000           4
iter:   3 01:09:28   -18.799721  -1.34  -4.87c   +0.0000           4
iter:   4 01:09:34   -18.801438c -1.73  -4.87c   +0.0000           4
iter:   5 01:09:39   -18.802294c -1.85  -5.19c   +0.0000           4
iter:   6 01:09:45   -18.802773c -1.93  -5.13c   +0.0000           4
iter:   7 01:09:51   -18.803125c -1.99  -4.77c   +0.0000           4
iter:   8 01:09:55   -18.803432c -2.11  -4.05c   +0.0000           3
iter:   9 01:10:00   -18.803697c -2.29  -4.19c   +0.0000           3
iter:  10 01:10:05   -18.803910c -2.41  -4.41c   +0.0000           3
iter:  11 01:10:09   -18.804066c -2.42  -4.71c   +0.0000           3
iter:  12 01:10:12   -18.804172c -2.44  -4.49c   +0.0000           2
iter:  13 01:10:15   -18.804244c -2.54  -4.54c   +0.0000           2
iter:  14 01:10:19   -18.804295c -2.65  -4.96c   +0.0000           3
iter:  15 01:10:24   -18.804335c -2.76  -4.74c   +0.0000           3
iter:  16 01:10:28   -18.804370c -2.91  -4.52c   +0.0000           3
iter:  17 01:10:32   -18.804400c -3.02  -4.49c   +0.0000           3
iter:  18 01:10:37   -18.804422c -3.16  -4.55c   +0.0000           3
iter:  19 01:10:41   -18.804433c -3.17  -4.65c   +0.0000           3
iter:  20 01:10:45   -18.804437c -3.25  -4.64c   +0.0000           3
iter:  21 01:10:50   -18.804438c -3.40  -4.59c   +0.0000           3
iter:  22 01:10:54   -18.804438c -3.45  -4.58c   +0.0000           3
iter:  23 01:10:58   -18.804441c -3.55  -4.67c   +0.0000           3
iter:  24 01:11:03   -18.804446c -3.69  -4.85c   +0.0000           3
iter:  25 01:11:07   -18.804451c -3.74  -4.85c   +0.0000           3
iter:  26 01:11:09   -18.804454c -3.80  -4.32c   +0.0000           1
iter:  27 01:11:13   -18.804455c -3.86  -4.79c   +0.0000           3
iter:  28 01:11:15   -18.804455c -3.87  -4.40c   +0.0000           1
iter:  29 01:11:16   -18.804454c -3.99  -4.45c   +0.0000           1
iter:  30 01:11:21   -18.804454c -4.13  -5.84c   +0.0000           3
iter:  31 01:11:22   -18.804454c -4.15  -4.62c   +0.0000           1
iter:  32 01:11:24   -18.804455c -4.19  -4.69c   +0.0000           1
iter:  33 01:11:25   -18.804456c -4.29  -4.76c   +0.0000           1
iter:  34 01:11:27   -18.804457c -4.31  -4.82c   +0.0000           1
iter:  35 01:11:29   -18.804457c -4.34  -4.87c   +0.0000           1
iter:  36 01:11:31   -18.804456c -4.36  -4.92c   +0.0000           1
iter:  37 01:11:32   -18.804456c -4.33  -4.95c   +0.0000           1
iter:  38 01:11:34   -18.804456c -4.39  -4.96c   +0.0000           1
iter:  39 01:11:35   -18.804455c -4.26  -4.99c   +0.0000           1
iter:  40 01:11:38   -18.804455c -4.13  -4.69c   +0.0000           2
iter:  41 01:11:40   -18.804455c -4.12  -4.93c   +0.0000           1
iter:  42 01:11:42   -18.804455c -4.00  -4.90c   +0.0000           1
iter:  43 01:11:45   -18.804455c -3.84  -4.61c   +0.0000           2
iter:  44 01:11:46   -18.804454c -3.61  -4.66c   +0.0000           1
iter:  45 01:11:51   -18.804451c -3.33  -4.76c   +0.0000           3
iter:  46 01:11:55   -18.804444c -3.00  -4.54c   +0.0000           3
iter:  47 01:11:59   -18.804418c -2.54  -4.40c   +0.0000           3
iter:  48 01:12:26   -18.804212c -1.77  -3.04    +0.0000          19
iter:  49 01:12:49   -18.403250  +1.35  -3.62    +0.0000          17
iter:  50 01:13:16   -17.443955  +1.90  -3.80    +0.0000          19
iter:  51 01:14:11   -16.667149  +1.44  -1.92    +0.0000          40
MOM has detected variational collapse, occupied orbitals have changed
iter:  52 01:14:51   -17.885920  +1.33  -3.81    +0.0000          22
iter:  53 01:15:17   -18.244947  +0.68  -2.97    +0.0000          18
iter:  54 01:15:48   -18.342005  +0.62  -3.39    -0.0000          21
iter:  55 01:16:11   -18.400726  +0.66  -3.55    -0.0000          17
iter:  56 01:16:37   -18.474916  +0.56  -3.75    +0.0000          19
iter:  57 01:17:19   -18.561512  +0.49  -1.94    +0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter:  58 01:19:41   -18.553818  +0.61  -0.95    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  59 01:20:02   -18.630398  -0.29  -4.38c   +0.0000           6
iter:  60 01:20:09   -18.670817  -0.54  -3.22    +0.0000           5
iter:  61 01:20:16   -18.700167  -0.61  -3.55    +0.0000           5
iter:  62 01:20:23   -18.726246  -0.46  -4.37c   +0.0000           5
iter:  63 01:20:30   -18.753118  -0.52  -4.19c   +0.0000           5
iter:  64 01:20:37   -18.777441  -0.70  -3.62    +0.0000           5
iter:  65 01:20:46   -18.796231  -0.76  -4.70c   +0.0000           6
iter:  66 01:20:53   -18.810469  -1.04  -3.54    +0.0000           5
iter:  67 01:21:00   -18.820583  -1.25  -3.64    +0.0000           5
iter:  68 01:21:07   -18.827803  -1.36  -3.82    +0.0000           5
iter:  69 01:21:13   -18.833036  -1.40  -4.19c   +0.0000           4
iter:  70 01:21:19   -18.836957  -1.47  -4.34c   +0.0000           4
iter:  71 01:21:24   -18.840012  -1.66  -4.26c   +0.0000           4
iter:  72 01:21:30   -18.842337c -1.83  -4.25c   +0.0000           4
iter:  73 01:21:35   -18.844040c -1.98  -3.99    +0.0000           3
iter:  74 01:21:42   -18.845278c -2.09  -3.97    +0.0000           5
iter:  75 01:21:47   -18.846215c -2.21  -4.30c   +0.0000           4
iter:  76 01:21:53   -18.846951c -2.30  -4.26c   +0.0000           4
iter:  77 01:21:59   -18.847538c -2.37  -4.17c   +0.0000           4
iter:  78 01:22:05   -18.848015c -2.45  -4.08c   +0.0000           4
iter:  79 01:22:10   -18.848406c -2.56  -4.04c   +0.0000           4
iter:  80 01:22:16   -18.848726c -2.66  -4.05c   +0.0000           4
iter:  81 01:22:22   -18.848989c -2.71  -4.08c   +0.0000           4
iter:  82 01:22:28   -18.849214c -2.74  -4.11c   +0.0000           4
iter:  83 01:22:33   -18.849412c -2.76  -4.14c   +0.0000           4
iter:  84 01:22:39   -18.849590c -2.77  -4.14c   +0.0000           4
iter:  85 01:22:45   -18.849751c -2.78  -4.12c   +0.0000           4
iter:  86 01:22:51   -18.849900c -2.82  -4.07c   +0.0000           4
iter:  87 01:22:56   -18.850037c -2.87  -4.03c   +0.0000           4
iter:  88 01:23:02   -18.850161c -2.91  -4.00c   +0.0000           4
iter:  89 01:23:08   -18.850272c -2.95  -4.00    +0.0000           4
iter:  90 01:23:14   -18.850369c -2.98  -4.01c   +0.0000           4
iter:  91 01:23:19   -18.850453c -3.03  -4.05c   +0.0000           4
iter:  92 01:23:25   -18.850525c -3.11  -4.11c   +0.0000           4
iter:  93 01:23:31   -18.850585c -3.21  -4.17c   +0.0000           4
iter:  94 01:23:37   -18.850633c -3.29  -4.23c   +0.0000           4
iter:  95 01:23:42   -18.850671c -3.36  -4.30c   +0.0000           4
iter:  96 01:23:48   -18.850703c -3.41  -4.36c   +0.0000           4
iter:  97 01:23:54   -18.850729c -3.46  -4.43c   +0.0000           4
iter:  98 01:24:00   -18.850752c -3.52  -4.51c   +0.0000           4
iter:  99 01:24:05   -18.850771c -3.58  -4.61c   +0.0000           4
iter: 100 01:24:11   -18.850788c -3.65  -4.73c   +0.0000           4
iter: 101 01:24:17   -18.850801c -3.73  -4.85c   +0.0000           4
iter: 102 01:24:22   -18.850812c -3.79  -4.95c   +0.0000           4
iter: 103 01:24:28   -18.850821c -3.83  -5.02c   +0.0000           4
iter: 104 01:24:34   -18.850828c -3.87  -5.06c   +0.0000           4
iter: 105 01:24:40   -18.850834c -3.94  -5.09c   +0.0000           4
iter: 106 01:24:45   -18.850840c -4.07  -5.16c   +0.0000           4
iter: 107 01:24:51   -18.850844c -4.12  -5.26c   +0.0000           4
iter: 108 01:24:56   -18.850848c -4.18  -4.53c   +0.0000           3
iter: 109 01:25:01   -18.850851c -4.27  -4.56c   +0.0000           3
iter: 110 01:25:03   -18.850853c -4.32  -4.35c   +0.0000           1
iter: 111 01:25:07   -18.850855c -4.39  -4.53c   +0.0000           3
iter: 112 01:25:09   -18.850856c -4.52  -4.48c   +0.0000           1
iter: 113 01:25:10   -18.850857c -4.55  -4.55c   +0.0000           1
iter: 114 01:25:15   -18.850858c -4.62  -4.60c   +0.0000           3
iter: 115 01:25:16   -18.850859c -4.57  -4.68c   +0.0000           1
iter: 116 01:25:18   -18.850859c -4.68  -4.74c   +0.0000           1
iter: 117 01:25:20   -18.850859c -4.83  -4.81c   +0.0000           1
iter: 118 01:25:21   -18.850859c -4.76  -4.87c   +0.0000           1
iter: 119 01:25:23   -18.850859c -4.78  -4.90c   +0.0000           1
iter: 120 01:25:24   -18.850859c -4.74  -4.93c   +0.0000           1
iter: 121 01:25:26   -18.850860c -4.82  -4.94c   +0.0000           1
iter: 122 01:25:28   -18.850860c -4.83  -4.96c   +0.0000           1
iter: 123 01:25:29   -18.850860c -4.75  -4.98c   +0.0000           1
iter: 124 01:25:31   -18.850860c -4.75  -4.97c   +0.0000           1
iter: 125 01:25:33   -18.850859c -4.70  -4.98c   +0.0000           1
iter: 126 01:25:34   -18.850859c -4.62  -4.96c   +0.0000           1
iter: 127 01:25:36   -18.850859c -4.48  -4.94c   +0.0000           1
iter: 128 01:25:37   -18.850859c -4.33  -4.89c   +0.0000           1
iter: 129 01:25:43   -18.850858c -4.09  -4.55c   +0.0000           4
iter: 130 01:25:45   -18.850855c -3.56  -4.55c   +0.0000           1
iter: 131 01:25:46   -18.850841c -2.91  -4.22c   +0.0000           1
iter: 132 01:25:52   -18.850699c -1.91  -4.83c   +0.0000           4
iter: 133 01:25:59   -18.841709  -0.14  -4.03c   +0.0000           5
iter: 134 01:26:13   -18.138169  +1.76  -4.14c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 135 01:26:45   -18.578982  +0.07  -3.04    +0.0000          10
iter: 136 01:26:58   -18.615256  +0.15  -3.51    +0.0000           9
iter: 137 01:27:11   -18.636524  +0.22  -4.16c   +0.0000           9
iter: 138 01:27:24   -18.666511  +0.08  -3.55    -0.0000           9
iter: 139 01:27:38   -18.698301  +0.03  -4.29c   +0.0000          10
iter: 140 01:27:53   -18.728151  +0.12  -4.37c   +0.0000          11
iter: 141 01:28:08   -18.760929  -0.10  -4.10c   +0.0000          10
iter: 142 01:28:23   -18.785526  -0.55  -4.78c   +0.0000          10
iter: 143 01:28:36   -18.798231  -0.54  -3.67    +0.0000           9
iter: 144 01:28:50   -18.807602  -0.71  -4.57c   +0.0000          10
iter: 145 01:29:04   -18.814957  -0.81  -4.34c   +0.0000          10
iter: 146 01:29:18   -18.820950  -0.81  -4.37c   -0.0000          10
iter: 147 01:29:29   -18.826194  -0.98  -3.20    -0.0000           8
iter: 148 01:29:42   -18.830172  -1.17  -4.11c   -0.0000           9
iter: 149 01:29:53   -18.833013  -1.32  -3.50    -0.0000           8
iter: 150 01:30:05   -18.835107c -1.38  -4.56c   -0.0000           7
iter: 151 01:30:19   -18.836838c -1.46  -4.12c   -0.0000           9
iter: 152 01:30:31   -18.838357c -1.54  -4.22c   -0.0000           9
iter: 153 01:30:44   -18.839711c -1.57  -4.40c   -0.0000           9
iter: 154 01:30:54   -18.840987c -1.57  -4.63c   -0.0000           7
iter: 155 01:31:04   -18.842238c -1.60  -4.57c   -0.0000           7
iter: 156 01:31:14   -18.843414c -1.68  -4.51c   -0.0000           7
iter: 157 01:31:24   -18.844456c -1.72  -4.57c   -0.0000           7
iter: 158 01:31:33   -18.845402c -1.71  -4.56c   +0.0000           7
iter: 159 01:31:46   -18.846299c -1.72  -4.21c   -0.0000           9
iter: 160 01:31:56   -18.847128c -1.77  -4.04c   +0.0000           7
iter: 161 01:32:07   -18.847861c -1.82  -4.16c   -0.0000           8
iter: 162 01:32:17   -18.848508c -1.90  -4.29c   -0.0000           7
iter: 163 01:32:27   -18.849056c -1.98  -4.33c   -0.0000           7
iter: 164 01:32:37   -18.849493c -2.08  -4.39c   -0.0000           7
iter: 165 01:32:47   -18.849835c -2.18  -4.47c   +0.0000           7
iter: 166 01:32:57   -18.850100c -2.30  -4.59c   -0.0000           7
iter: 167 01:33:07   -18.850300c -2.43  -4.71c   -0.0000           7
iter: 168 01:33:16   -18.850446c -2.53  -4.80c   -0.0000           7
iter: 169 01:33:26   -18.850557c -2.66  -4.85c   -0.0000           7
iter: 170 01:33:36   -18.850639c -2.81  -4.88c   -0.0000           7
iter: 171 01:33:43   -18.850697c -2.95  -4.50c   -0.0000           5
iter: 172 01:33:50   -18.850738c -3.07  -4.56c   -0.0000           5
iter: 173 01:34:00   -18.850767c -3.18  -4.20c   -0.0000           7
iter: 174 01:34:07   -18.850789c -3.28  -4.65c   -0.0000           5
iter: 175 01:34:13   -18.850806c -3.37  -4.05c   -0.0000           4
iter: 176 01:34:19   -18.850819c -3.48  -3.63    -0.0000           4
iter: 177 01:34:25   -18.850830c -3.59  -4.04c   -0.0000           4
iter: 178 01:34:30   -18.850838c -3.66  -3.38    -0.0000           4
iter: 179 01:34:32   -18.850844c -3.74  -4.12c   -0.0000           1
iter: 180 01:34:39   -18.850850c -3.81  -4.48c   -0.0000           5
iter: 181 01:34:42   -18.850854c -3.86  -4.19c   -0.0000           1
iter: 182 01:34:49   -18.850857c -3.90  -4.43c   -0.0000           5
iter: 183 01:34:51   -18.850861c -3.95  -4.24c   -0.0000           1
iter: 184 01:34:59   -18.850863c -4.01  -4.54c   -0.0000           5
iter: 185 01:35:01   -18.850865c -4.00  -4.28c   -0.0000           1
iter: 186 01:35:08   -18.850866c -4.02  -4.58c   -0.0000           5
iter: 187 01:35:13   -18.850867c -4.02  -4.19c   -0.0000           4
iter: 188 01:35:19   -18.850867c -4.02  -3.46    -0.0000           4
iter: 189 01:35:25   -18.850868c -3.97  -4.23c   -0.0000           4
iter: 190 01:35:31   -18.850868c -3.93  -3.88    -0.0000           4
iter: 191 01:35:36   -18.850869c -3.88  -4.25c   +0.0000           4
iter: 192 01:35:42   -18.850870c -3.92  -3.99    -0.0000           4
iter: 193 01:35:48   -18.850870c -3.84  -4.28c   -0.0000           4
iter: 194 01:35:53   -18.850870c -3.78  -4.07c   -0.0000           4
iter: 195 01:35:59   -18.850869c -3.76  -4.24c   -0.0000           4
iter: 196 01:36:05   -18.850868c -3.63  -4.09c   -0.0000           4
iter: 197 01:36:11   -18.850866c -3.52  -4.14c   -0.0000           4
iter: 198 01:36:18   -18.850864c -3.40  -4.79c   -0.0000           5
iter: 199 01:36:26   -18.850859c -3.25  -4.52c   -0.0000           5
iter: 200 01:36:33   -18.850849c -3.04  -4.45c   -0.0000           5
iter: 201 01:36:42   -18.850828c -2.76  -4.72c   -0.0000           6
iter: 202 01:36:51   -18.850766c -2.38  -4.74c   -0.0000           7
iter: 203 01:37:01   -18.850526c -1.89  -4.49c   -0.0000           7
iter: 204 01:37:12   -18.848926c -1.14  -3.92    -0.0000           8
iter: 205 01:37:26   -18.813461  +0.09  -4.09c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 206 01:38:07   -18.597013  +0.86  -4.35c   +0.0000          14
iter: 207 01:38:28   -18.685796  +0.24  -4.12c   +0.0000          14
iter: 208 01:38:47   -18.693077  +0.32  -3.51    +0.0000          14
iter: 209 01:39:14   -18.702263  +0.51  -3.61    +0.0000          19
iter: 210 01:39:35   -18.738644  +0.16  -3.46    -0.0000          15
iter: 211 01:41:55   -18.763355  -0.25  -2.52    -0.0000         101
iter: 212 01:43:36   -18.777320  +0.44  -1.90    -0.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 213 01:43:57   -18.776434  -0.49  -3.51    -0.0000           7
iter: 214 01:46:17   -18.785663  -0.87  -1.78    -0.0000         101
iter: 215 01:51:00   -18.753221  -0.00  -2.06    +0.0000         101
iter: 216 01:51:27   -18.691126  +0.59  -3.67    +0.0000          19
iter: 217 01:51:48   -18.641550  +0.83  -3.54    -0.0000          15
iter: 218 01:52:10   -18.666837  +0.41  -4.49c   +0.0000          16
iter: 219 01:52:53   -18.704970  +0.19  -4.87c   +0.0000          31
iter: 220 01:53:10   -18.724591  +0.11  -4.39c   +0.0000          12
iter: 221 01:55:32   -18.700995  +0.85  -1.92    -0.0000         101
iter: 222 01:55:46   -18.726626  +1.34  -1.82    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 223 01:56:27   -17.043395  +0.59  -1.82    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 224 01:57:02   -18.147913  +1.35  -4.32c   -0.0000          12
iter: 225 01:57:35   -18.507086  +0.40  -4.57c   -0.0000          24
iter: 226 01:58:03   -18.648993  +0.39  -3.33    -0.0000          20
iter: 227 01:58:27   -18.694900  +0.47  -3.80    -0.0000          17
iter: 228 02:00:50   -18.744695  +0.04  -1.81    -0.0000         101
iter: 229 02:01:11   -18.773448  -0.18  -4.21c   -0.0000           8
iter: 230 02:01:21   -18.794307  -0.59  -3.35    -0.0000           7
iter: 231 02:01:31   -18.804758  -0.92  -3.07    -0.0000           7
iter: 232 02:01:41   -18.810910  -0.75  -3.92    -0.0000           7
iter: 233 02:01:50   -18.815225  -0.55  -2.72    -0.0000           6
iter: 234 02:02:00   -18.820240  -0.54  -4.63c   -0.0000           7
iter: 235 02:02:08   -18.826618  -0.75  -4.11c   -0.0000           5
iter: 236 02:02:16   -18.831594  -1.13  -4.34c   -0.0000           5
iter: 237 02:02:23   -18.833537  -1.04  -3.88    -0.0000           5
iter: 238 02:02:30   -18.834239c -0.89  -4.16c   -0.0000           5
iter: 239 02:02:39   -18.835268c -0.88  -3.06    -0.0000           6
iter: 240 02:02:46   -18.836946c -0.97  -3.45    -0.0000           5
iter: 241 02:02:53   -18.838681c -1.14  -3.48    -0.0000           5
iter: 242 02:03:03   -18.839828c -1.17  -3.71    -0.0000           6
iter: 243 02:03:11   -18.840483c -1.16  -3.47    -0.0000           6
iter: 244 02:03:20   -18.840846c -1.16  -3.26    -0.0000           6
iter: 245 02:03:28   -18.841015c -1.13  -4.25c   -0.0000           6
iter: 246 02:03:37   -18.841229c -1.10  -4.81c   -0.0000           6
iter: 247 02:03:44   -18.841659c -1.14  -4.25c   -0.0000           5
iter: 248 02:03:51   -18.842144c -1.17  -4.24c   -0.0000           5
iter: 249 02:03:58   -18.842588c -1.18  -4.11c   -0.0000           5
iter: 250 02:04:05   -18.842969c -1.22  -3.82    -0.0000           5
iter: 251 02:04:14   -18.843228c -1.24  -4.04c   -0.0000           5
iter: 252 02:04:21   -18.843515c -1.26  -3.80    -0.0000           5
iter: 253 02:04:30   -18.844028c -1.32  -3.83    -0.0000           6
iter: 254 02:04:38   -18.844653c -1.40  -4.23c   +0.0000           6
iter: 255 02:04:47   -18.845122c -1.47  -3.90    +0.0000           6
iter: 256 02:04:56   -18.845406c -1.53  -3.93    -0.0000           6
iter: 257 02:05:04   -18.845639c -1.59  -3.34    -0.0000           5
iter: 258 02:05:11   -18.845897c -1.63  -4.32c   -0.0000           5
iter: 259 02:05:17   -18.846198c -1.67  -3.36    -0.0000           4
iter: 260 02:05:26   -18.846513c -1.73  -4.73c   -0.0000           5
iter: 261 02:05:33   -18.846803c -1.80  -5.34c   -0.0000           5
iter: 262 02:05:38   -18.847039c -1.87  -3.73    -0.0000           4
iter: 263 02:05:46   -18.847222c -1.89  -4.97c   -0.0000           5
iter: 264 02:05:53   -18.847391c -1.89  -4.44c   -0.0000           5
iter: 265 02:05:58   -18.847571c -1.90  -4.19c   -0.0000           4
iter: 266 02:06:04   -18.847768c -1.91  -4.02c   -0.0000           4
iter: 267 02:06:10   -18.847976c -1.94  -4.62c   -0.0000           4
iter: 268 02:06:16   -18.848183c -1.98  -4.58c   -0.0000           4
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iter: 502 02:23:20   -18.850859c -3.90  -4.15c   -0.0000           4
iter: 503 02:23:26   -18.850858c -3.81  -4.06c   -0.0000           4
iter: 504 02:23:31   -18.850856c -3.74  -3.98    -0.0000           4
iter: 505 02:23:37   -18.850854c -3.66  -3.90    -0.0000           4
iter: 506 02:23:43   -18.850851c -3.58  -3.82    -0.0000           4
iter: 507 02:23:49   -18.850847c -3.49  -3.74    -0.0000           4
iter: 508 02:23:56   -18.850841c -3.38  -4.01c   -0.0000           5
iter: 509 02:24:03   -18.850833c -3.24  -3.89    -0.0000           5
iter: 510 02:24:10   -18.850820c -3.11  -3.77    -0.0000           5
iter: 511 02:24:19   -18.850800c -2.96  -5.11c   -0.0000           6
iter: 512 02:24:28   -18.850766c -2.78  -4.57c   -0.0000           6
iter: 513 02:24:38   -18.850700c -2.57  -4.84c   -0.0000           7
iter: 514 02:24:48   -18.850549c -2.33  -4.39c   -0.0000           7
iter: 515 02:24:58   -18.850015c -1.98  -3.77    -0.0000           7
iter: 516 02:25:09   -18.847374c -1.54  -3.85    -0.0000           8
iter: 517 02:25:22   -18.840165  -1.20  -4.52c   -0.0000           9
iter: 518 02:25:33   -18.825368  -0.95  -3.35    -0.0000           8
iter: 519 02:25:49   -18.800898  -0.31  -2.87    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 520 02:26:17   -18.598313  +0.44  -3.49    +0.0000          10
iter: 521 02:26:33   -18.681241  +0.20  -4.24c   +0.0000          12
iter: 522 02:26:47   -18.719530  -0.35  -3.26    +0.0000          10
iter: 523 02:27:00   -18.736432  -0.25  -4.56c   +0.0000           9
iter: 524 02:29:20   -18.749785  -0.28  -1.81    +0.0000         101
iter: 525 02:32:03   -18.760265  -0.36  -2.86    -0.0000          12
iter: 526 02:32:18   -18.776347  -0.54  -3.81    -0.0000           8
iter: 527 02:32:28   -18.784315  -0.74  -3.52    -0.0000           7
iter: 528 02:32:39   -18.791362  -0.79  -2.95    -0.0000           8
iter: 529 02:32:49   -18.799382  -0.65  -3.55    +0.0000           7
iter: 530 02:33:03   -18.807305  -0.89  -3.41    +0.0000          10
iter: 531 02:33:13   -18.814460  -1.14  -3.92    +0.0000           7
iter: 532 02:33:21   -18.819996  -1.06  -3.05    +0.0000           6
iter: 533 02:33:30   -18.825199  -1.27  -3.09    +0.0000           6
iter: 534 02:33:38   -18.829901  -1.31  -2.49    +0.0000           6
iter: 535 02:33:48   -18.834009  -1.35  -4.58c   +0.0000           7
iter: 536 02:33:58   -18.837451  -1.54  -4.36c   +0.0000           7
iter: 537 02:34:08   -18.840168  -1.56  -4.63c   -0.0000           7
iter: 538 02:34:18   -18.842478c -1.65  -3.91    -0.0000           7
iter: 539 02:34:26   -18.844248c -1.77  -4.06c   -0.0000           6
iter: 540 02:34:36   -18.845520c -1.81  -4.70c   -0.0000           7
iter: 541 02:34:46   -18.846558c -1.89  -4.30c   -0.0000           7
iter: 542 02:34:56   -18.847380c -1.98  -4.48c   -0.0000           7
iter: 543 02:35:04   -18.847947c -2.04  -4.02c   -0.0000           5
iter: 544 02:35:11   -18.848338c -2.08  -4.20c   -0.0000           5
iter: 545 02:35:18   -18.848639c -2.15  -4.36c   -0.0000           5
iter: 546 02:35:25   -18.848861c -2.23  -4.21c   -0.0000           5
iter: 547 02:35:33   -18.848986c -2.26  -4.35c   -0.0000           5
iter: 548 02:35:40   -18.849060c -2.29  -4.32c   -0.0000           5
iter: 549 02:35:47   -18.849110c -2.36  -4.48c   -0.0000           5
iter: 550 02:35:54   -18.849113c -2.39  -4.67c   -0.0000           5
iter: 551 02:36:02   -18.849075c -2.40  -4.52c   -0.0000           6
iter: 552 02:36:13   -18.849016c -2.39  -4.02c   -0.0000           6
iter: 553 02:36:21   -18.848941c -2.39  -4.76c   -0.0000           6
iter: 554 02:36:27   -18.848855c -2.41  -3.62    -0.0000           4
iter: 555 02:36:33   -18.848760c -2.43  -3.84    -0.0000           4
iter: 556 02:36:39   -18.848651c -2.40  -4.37c   -0.0000           4
iter: 557 02:36:44   -18.848536c -2.37  -4.32c   -0.0000           4
iter: 558 02:36:50   -18.848407c -2.34  -5.16c   -0.0000           4
iter: 559 02:36:56   -18.848266c -2.30  -3.53    -0.0000           4
iter: 560 02:37:01   -18.848126c -2.25  -3.35    -0.0000           4
iter: 561 02:37:10   -18.847982c -2.18  -4.84c   +0.0000           6
iter: 562 02:37:18   -18.847826c -2.13  -4.36c   +0.0000           5
iter: 563 02:37:26   -18.847647c -2.09  -3.65    +0.0000           6
iter: 564 02:37:33   -18.847427c -2.02  -4.48c   +0.0000           5
iter: 565 02:37:41   -18.847164c -1.94  -4.85c   +0.0000           5
iter: 566 02:37:48   -18.846842c -1.86  -4.48c   +0.0000           5
iter: 567 02:37:53   -18.846467c -1.79  -4.07c   +0.0000           4
iter: 568 02:38:01   -18.846048c -1.75  -4.51c   +0.0000           5
iter: 569 02:38:06   -18.845515c -1.70  -3.75    +0.0000           4
iter: 570 02:38:14   -18.844815c -1.62  -4.28c   +0.0000           5
iter: 571 02:38:21   -18.843917c -1.57  -3.41    +0.0000           5
iter: 572 02:38:28   -18.842721c -1.50  -4.13c   +0.0000           5
iter: 573 02:38:35   -18.841152c -1.41  -4.37c   +0.0000           5
iter: 574 02:38:43   -18.839145c -1.33  -4.28c   +0.0000           6
iter: 575 02:38:52   -18.836509c -1.26  -4.59c   -0.0000           6
iter: 576 02:38:59   -18.832847  -1.16  -4.26c   -0.0000           5
iter: 577 02:39:09   -18.827521  -1.04  -3.78    -0.0000           7
iter: 578 02:39:19   -18.819513  -0.89  -4.76c   -0.0000           7
iter: 579 02:39:27   -18.806893  -0.72  -5.17c   -0.0000           6
iter: 580 02:39:37   -18.785655  -0.52  -4.42c   -0.0000           7
iter: 581 02:39:48   -18.747032  -0.28  -4.74c   -0.0000           8
iter: 582 02:39:59   -18.670344  -0.00  -3.77    -0.0000           7
iter: 583 02:40:09   -18.548854  +0.21  -4.50c   -0.0000           7
iter: 584 02:40:22   -18.413767  +0.31  -3.55    +0.0000           8
iter: 585 02:40:35   -18.272215  +0.35  -4.74c   +0.0000           9
iter: 586 02:40:48   -18.126777  +0.37  -4.82c   +0.0000           9
iter: 587 02:41:04   -17.979194  +0.39  -5.12c   +0.0000          12
iter: 588 02:41:27   -17.832381  +0.41  -4.37c   +0.0000          16
iter: 589 02:41:54   -17.688095  +0.45  -3.90    +0.0000          18
iter: 590 02:42:20   -17.555130  +0.42  -4.68c   +0.0000          19
iter: 591 02:42:46   -17.445384  +0.28  -3.37    +0.0000          19
iter: 592 02:43:15   -17.406466  +0.36  -1.83    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 593 02:43:31   -17.435825  +0.73  -0.89    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 594 02:45:09   -17.441193  +1.19  -0.96    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 595 02:47:39   -17.614026  -0.18  -3.58    +0.0000          10
iter: 596 02:47:52   -17.759183  -0.14  -4.02c   +0.0000           9
iter: 597 02:48:09   -17.914831  -0.19  -3.90    +0.0000          12
iter: 598 02:48:22   -18.068378  -0.21  -3.81    +0.0000           9
iter: 599 02:48:36   -18.205136  -0.29  -5.00c   +0.0000          10
iter: 600 02:48:50   -18.320097  -0.37  -4.54c   +0.0000          10
iter: 601 02:49:06   -18.413024  -0.36  -4.46c   +0.0000          11
iter: 602 02:49:24   -18.487284  -0.14  -3.44    +0.0000          13
iter: 603 02:51:47   -18.564347  +0.04  -1.75    +0.0000         101
iter: 604 02:54:08   -18.480765  +0.59  -1.75    +0.0000         101
iter: 605 02:54:28   -18.400836  +1.25  -4.34c   +0.0000          14
iter: 606 02:54:43   -18.455388  +0.60  -4.55c   +0.0000          11
iter: 607 02:54:58   -18.218676  +0.99  -4.59c   +0.0000          10
iter: 608 02:55:11   -17.906572  +1.16  -5.13c   +0.0000           9
iter: 609 02:55:25   -17.796864  +0.40  -3.42    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 610 02:55:49   -17.974908  +0.72  -3.94    +0.0000          10
iter: 611 02:56:01   -18.046963  +1.12  -4.44c   -0.0000           8
iter: 612 02:56:17   -18.256667  +0.59  -4.55c   +0.0000          10
iter: 613 02:56:30   -18.376806  +0.43  -4.18c   +0.0000           9
iter: 614 02:56:42   -18.451770  +0.54  -3.95    +0.0000           9
iter: 615 02:56:56   -18.530328  +0.33  -4.71c   +0.0000          10
iter: 616 02:57:10   -18.596217  -0.06  -4.68c   +0.0000          10
iter: 617 02:57:24   -18.640732  +0.13  -3.69    +0.0000          10
iter: 618 02:57:40   -18.686538  +0.01  -4.85c   +0.0000          11
iter: 619 02:57:54   -18.726985  -0.38  -4.72c   -0.0000          10
iter: 620 02:58:08   -18.752569  -0.27  -4.95c   +0.0000          10
iter: 621 02:58:21   -18.772135  -0.32  -4.53c   +0.0000           9
iter: 622 02:58:32   -18.787731  -0.61  -4.37c   +0.0000           8
iter: 623 02:58:46   -18.798169  -0.80  -4.63c   +0.0000          10
iter: 624 02:58:59   -18.805179  -0.70  -4.08c   +0.0000           9
iter: 625 02:59:08   -18.811348  -0.82  -5.44c   +0.0000           7
iter: 626 02:59:20   -18.816625  -1.02  -4.69c   +0.0000           8
iter: 627 02:59:31   -18.820726  -0.99  -4.73c   +0.0000           8
iter: 628 02:59:44   -18.824275  -0.95  -3.59    +0.0000           9
iter: 629 02:59:59   -18.827639  -1.07  -4.37c   +0.0000           9
iter: 630 03:00:13   -18.830647  -1.19  -4.63c   +0.0000          10
iter: 631 03:00:23   -18.833110c -1.18  -4.43c   +0.0000           7
iter: 632 03:00:37   -18.835128c -1.26  -3.77    +0.0000          10
iter: 633 03:00:47   -18.836786c -1.39  -5.12c   +0.0000           7
iter: 634 03:01:01   -18.838149c -1.44  -4.56c   +0.0000          10
iter: 635 03:01:17   -18.839289c -1.51  -4.98c   +0.0000          11
iter: 636 03:01:26   -18.840190c -1.56  -4.67c   +0.0000           6
iter: 637 03:01:41   -18.840948c -1.59  -4.09c   +0.0000          11
iter: 638 03:01:51   -18.841657c -1.66  -4.63c   +0.0000           7
iter: 639 03:02:06   -18.842257c -1.70  -4.31c   +0.0000          10
iter: 640 03:02:15   -18.842763c -1.72  -4.74c   +0.0000           7
iter: 641 03:02:30   -18.843256c -1.75  -4.89c   +0.0000          10
iter: 642 03:02:39   -18.843753c -1.77  -4.70c   +0.0000           7
iter: 643 03:02:55   -18.844194c -1.83  -4.50c   +0.0000          10
iter: 644 03:03:09   -18.844556c -1.86  -4.69c   +0.0000          10
iter: 645 03:03:19   -18.844898c -1.89  -4.88c   +0.0000           7
iter: 646 03:03:29   -18.845222c -1.96  -4.93c   +0.0000           7
iter: 647 03:03:39   -18.845492c -2.03  -4.72c   +0.0000           7
iter: 648 03:03:49   -18.845715c -2.08  -5.05c   +0.0000           7
iter: 649 03:04:03   -18.845922c -2.10  -4.56c   +0.0000          10
iter: 650 03:04:17   -18.846123c -2.14  -4.42c   +0.0000          10
iter: 651 03:04:27   -18.846309c -2.14  -4.63c   +0.0000           7
iter: 652 03:04:41   -18.846487c -2.10  -4.47c   +0.0000          10
iter: 653 03:04:55   -18.846692c -2.06  -4.50c   +0.0000          10
iter: 654 03:05:10   -18.846933c -2.03  -4.43c   +0.0000          10
iter: 655 03:05:20   -18.847199c -2.01  -4.43c   +0.0000           7
iter: 656 03:05:36   -18.847496c -1.97  -4.26c   +0.0000          10
iter: 657 03:05:48   -18.847840c -1.95  -4.70c   +0.0000           9
iter: 658 03:06:00   -18.848227c -1.96  -4.50c   +0.0000           8
iter: 659 03:06:16   -18.848616c -2.00  -5.38c   +0.0000          11
iter: 660 03:06:27   -18.848984c -2.03  -4.65c   +0.0000           8
iter: 661 03:06:39   -18.849333c -2.09  -4.40c   +0.0000           8
iter: 662 03:06:55   -18.849637c -2.19  -4.72c   +0.0000          11
iter: 663 03:07:05   -18.849877c -2.28  -4.70c   +0.0000           7
iter: 664 03:07:16   -18.850068c -2.37  -4.58c   +0.0000           7
iter: 665 03:07:26   -18.850221c -2.47  -4.69c   +0.0000           7
iter: 666 03:07:35   -18.850338c -2.60  -5.06c   +0.0000           7
iter: 667 03:07:45   -18.850424c -2.70  -5.21c   +0.0000           7
iter: 668 03:07:54   -18.850490c -2.78  -4.64c   +0.0000           6
iter: 669 03:08:04   -18.850543c -2.91  -4.33c   +0.0000           7
iter: 670 03:08:14   -18.850582c -3.04  -4.20c   +0.0000           7
iter: 671 03:08:21   -18.850611c -3.13  -4.06c   +0.0000           5
iter: 672 03:08:28   -18.850634c -3.20  -4.12c   +0.0000           5
iter: 673 03:08:35   -18.850654c -3.30  -4.19c   +0.0000           5
iter: 674 03:08:42   -18.850671c -3.36  -4.22c   +0.0000           5
iter: 675 03:08:49   -18.850685c -3.37  -4.21c   +0.0000           5
iter: 676 03:08:56   -18.850699c -3.40  -4.18c   +0.0000           5
iter: 677 03:09:05   -18.850712c -3.45  -4.47c   +0.0000           6
iter: 678 03:09:13   -18.850724c -3.52  -4.21c   +0.0000           5
iter: 679 03:09:21   -18.850734c -3.56  -4.47c   +0.0000           6
iter: 680 03:09:29   -18.850744c -3.60  -4.28c   +0.0000           5
iter: 681 03:09:36   -18.850754c -3.65  -4.24c   +0.0000           5
iter: 682 03:09:43   -18.850762c -3.68  -4.25c   +0.0000           5
iter: 683 03:09:50   -18.850769c -3.69  -4.22c   +0.0000           5
iter: 684 03:09:58   -18.850776c -3.72  -4.17c   +0.0000           5
iter: 685 03:10:05   -18.850782c -3.76  -4.13c   +0.0000           5
iter: 686 03:10:13   -18.850788c -3.80  -4.13c   +0.0000           5
iter: 687 03:10:20   -18.850793c -3.82  -4.16c   +0.0000           5
iter: 688 03:10:27   -18.850798c -3.85  -4.18c   +0.0000           5
iter: 689 03:10:34   -18.850803c -3.89  -4.18c   +0.0000           5
iter: 690 03:10:41   -18.850807c -3.93  -4.13c   +0.0000           5
iter: 691 03:10:48   -18.850811c -3.95  -3.99    +0.0000           5
iter: 692 03:10:55   -18.850814c -3.95  -3.73    +0.0000           5
iter: 693 03:11:02   -18.850817c -3.99  -3.42    +0.0000           5
iter: 694 03:11:10   -18.850819c -3.96  -3.60    +0.0000           5
iter: 695 03:11:17   -18.850822c -3.92  -3.76    +0.0000           5
iter: 696 03:11:24   -18.850825c -3.91  -3.65    +0.0000           5
iter: 697 03:11:32   -18.850828c -3.86  -4.55c   +0.0000           6
iter: 698 03:11:40   -18.850832c -3.86  -3.11    +0.0000           5
iter: 699 03:11:45   -18.850835c -3.83  -4.53c   +0.0000           4
iter: 700 03:11:54   -18.850838c -3.81  -4.57c   +0.0000           6
iter: 701 03:12:02   -18.850842c -3.83  -4.59c   +0.0000           6
iter: 702 03:12:11   -18.850845c -3.82  -4.35c   +0.0000           6
iter: 703 03:12:19   -18.850849c -3.83  -4.34c   +0.0000           6
iter: 704 03:12:27   -18.850852c -3.88  -3.96    +0.0000           5
iter: 705 03:12:37   -18.850856c -3.90  -4.66c   +0.0000           6
iter: 706 03:12:44   -18.850859c -3.95  -4.00    +0.0000           5
iter: 707 03:12:51   -18.850861c -4.01  -3.95    +0.0000           5
iter: 708 03:12:58   -18.850863c -4.09  -4.16c   +0.0000           5
iter: 709 03:13:05   -18.850865c -4.17  -4.27c   +0.0000           5
iter: 710 03:13:13   -18.850866c -4.23  -4.05c   +0.0000           5
iter: 711 03:13:20   -18.850867c -4.32  -4.24c   +0.0000           5
iter: 712 03:13:24   -18.850868c -4.41  -4.34c   +0.0000           3
iter: 713 03:13:30   -18.850869c -4.47  -4.20c   +0.0000           4
iter: 714 03:13:36   -18.850870c -4.58  -4.03c   +0.0000           4
iter: 715 03:13:41   -18.850870c -4.68  -4.40c   +0.0000           4
iter: 716 03:13:49   -18.850871c -4.76  -4.34c   +0.0000           4
iter: 717 03:13:55   -18.850871c -4.84  -4.40c   +0.0000           4
iter: 718 03:14:00   -18.850871c -4.93  -4.26c   +0.0000           4
iter: 719 03:14:06   -18.850871c -5.01  -4.88c   +0.0000           3
iter: 720 03:14:08   -18.850872c -5.07  -4.92c   +0.0000           1
iter: 721 03:14:14   -18.850872c -5.11  -4.32c   +0.0000           4
iter: 722 03:14:19   -18.850872c -5.06  -4.04c   +0.0000           4
iter: 723 03:14:21   -18.850872c -5.26  -5.03c   +0.0000           1
iter: 724 03:14:30   -18.850872c -5.37  -4.73c   +0.0000           5
iter: 725 03:14:31   -18.850872c -5.34  -5.13c   +0.0000           1
iter: 726 03:14:36   -18.850872c -5.45  -4.88c   +0.0000           3
iter: 727 03:14:37   -18.850872c -5.47  -5.17c   +0.0000           1
iter: 728 03:14:40   -18.850872c -5.18  -4.71c   +0.0000           2
iter: 729 03:14:42   -18.850872c -5.30  -5.05c   +0.0000           1
iter: 730 03:14:48   -18.850872c -5.12  -4.29c   +0.0000           4
iter: 731 03:14:53   -18.850872c -5.17  -4.51c   +0.0000           4
iter: 732 03:15:00   -18.850872c -5.14  -4.08c   +0.0000           4
iter: 733 03:15:06   -18.850872c -5.02  -4.50c   +0.0000           4
iter: 734 03:15:12   -18.850872c -4.75  -4.08c   +0.0000           4
iter: 735 03:15:16   -18.850872c -4.67  -4.57c   +0.0000           3
iter: 736 03:15:20   -18.850872c -4.57  -4.22c   +0.0000           3
iter: 737 03:15:28   -18.850871c -4.33  -3.94    +0.0000           5
iter: 738 03:15:36   -18.850870c -4.06  -4.70c   +0.0000           6
iter: 739 03:15:46   -18.850867c -3.78  -4.45c   +0.0000           7
iter: 740 03:16:00   -18.850859c -3.46  -4.88c   +0.0000          10
iter: 741 03:16:14   -18.850816c -2.93  -4.39c   +0.0000          10
iter: 742 03:16:28   -18.850469c -1.17  -3.90    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 743 03:16:39   -18.850578c -2.95  -5.11c   +0.0000           5
iter: 744 03:16:47   -18.850613c -2.62  -4.98c   -0.0000           5
iter: 745 03:16:54   -18.850641c -2.66  -5.12c   -0.0000           5
iter: 746 03:16:58   -18.850675c -2.93  -4.70c   -0.0000           3
iter: 747 03:17:04   -18.850699c -3.10  -4.84c   -0.0000           4
iter: 748 03:17:08   -18.850715c -3.22  -4.89c   -0.0000           3
iter: 749 03:17:11   -18.850727c -3.24  -4.21c   -0.0000           2
iter: 750 03:17:14   -18.850739c -3.43  -4.10c   -0.0000           2
iter: 751 03:17:17   -18.850747c -3.54  -4.71c   -0.0000           2
iter: 752 03:17:20   -18.850754c -3.59  -4.50c   -0.0000           2
iter: 753 03:17:23   -18.850760c -3.73  -4.46c   -0.0000           2
iter: 754 03:17:26   -18.850764c -3.82  -4.44c   -0.0000           2
iter: 755 03:17:32   -18.850768c -3.86  -4.63c   -0.0000           4
iter: 756 03:17:35   -18.850771c -3.89  -4.62c   -0.0000           2
iter: 757 03:17:38   -18.850774c -3.92  -4.57c   -0.0000           2
iter: 758 03:17:41   -18.850777c -3.94  -4.49c   -0.0000           2
iter: 759 03:17:44   -18.850780c -3.94  -4.46c   -0.0000           2
iter: 760 03:17:47   -18.850783c -3.97  -4.37c   +0.0000           2
iter: 761 03:17:50   -18.850786c -4.01  -4.36c   +0.0000           2
iter: 762 03:17:53   -18.850789c -4.00  -4.27c   +0.0000           2
iter: 763 03:17:56   -18.850792c -4.01  -4.26c   +0.0000           2
iter: 764 03:18:02   -18.850795c -4.01  -3.52    +0.0000           4
iter: 765 03:18:05   -18.850798c -3.99  -4.27c   +0.0000           2
iter: 766 03:18:08   -18.850801c -4.02  -4.18c   +0.0000           2
iter: 767 03:18:11   -18.850805c -4.04  -4.18c   +0.0000           2
iter: 768 03:18:14   -18.850808c -4.03  -4.16c   -0.0000           2
iter: 769 03:18:17   -18.850811c -4.02  -4.12c   -0.0000           2
iter: 770 03:18:23   -18.850815c -4.02  -4.72c   -0.0000           4
iter: 771 03:18:28   -18.850818c -3.97  -4.54c   -0.0000           4
iter: 772 03:18:34   -18.850822c -3.95  -4.84c   -0.0000           4
iter: 773 03:18:40   -18.850826c -3.96  -4.99c   -0.0000           4
iter: 774 03:18:46   -18.850830c -3.94  -4.76c   -0.0000           4
iter: 775 03:18:51   -18.850834c -3.94  -4.58c   -0.0000           4
iter: 776 03:18:57   -18.850838c -3.98  -4.41c   -0.0000           4
iter: 777 03:19:03   -18.850842c -4.00  -4.31c   -0.0000           4
iter: 778 03:19:09   -18.850846c -4.04  -4.29c   -0.0000           4
iter: 779 03:19:14   -18.850850c -4.07  -4.35c   -0.0000           4
iter: 780 03:19:20   -18.850853c -4.09  -4.46c   -0.0000           4
iter: 781 03:19:26   -18.850856c -4.13  -4.55c   -0.0000           4
iter: 782 03:19:32   -18.850858c -4.17  -4.53c   -0.0000           4
iter: 783 03:19:37   -18.850861c -4.21  -4.38c   -0.0000           4
iter: 784 03:19:43   -18.850863c -4.25  -4.25c   -0.0000           4
iter: 785 03:19:49   -18.850865c -4.29  -4.38c   -0.0000           4
iter: 786 03:19:52   -18.850866c -4.34  -4.29c   -0.0000           2
iter: 787 03:19:55   -18.850868c -4.41  -4.26c   -0.0000           2
iter: 788 03:20:02   -18.850869c -4.46  -4.45c   -0.0000           4
iter: 789 03:20:05   -18.850870c -4.49  -4.45c   -0.0000           2
iter: 790 03:20:08   -18.850871c -4.56  -4.40c   +0.0000           2
iter: 791 03:20:11   -18.850872c -4.67  -4.45c   -0.0000           2
iter: 792 03:20:14   -18.850873c -4.74  -4.53c   +0.0000           2
iter: 793 03:20:17   -18.850873c -4.79  -4.57c   +0.0000           2
iter: 794 03:20:20   -18.850874c -4.86  -4.60c   +0.0000           2
iter: 795 03:20:23   -18.850874c -4.94  -4.62c   +0.0000           2
iter: 796 03:20:26   -18.850874c -4.97  -4.58c   +0.0000           2
iter: 797 03:20:30   -18.850875c -5.00  -5.26c   -0.0000           3
iter: 798 03:20:33   -18.850875c -5.12  -4.68c   -0.0000           2
iter: 799 03:20:35   -18.850875c -5.12  -4.78c   -0.0000           1
iter: 800 03:20:38   -18.850875c -5.17  -4.58c   -0.0000           2
iter: 801 03:20:42   -18.850876c -5.15  -5.18c   -0.0000           3
iter: 802 03:20:44   -18.850876c -5.19  -4.85c   -0.0000           1
iter: 803 03:20:47   -18.850876c -5.31  -4.65c   -0.0000           2
iter: 804 03:20:50   -18.850876c -5.19  -4.70c   -0.0000           2
iter: 805 03:20:54   -18.850876c -5.17  -5.28c   -0.0000           3
iter: 806 03:20:57   -18.850876c -5.22  -4.73c   -0.0000           2
iter: 807 03:21:00   -18.850876c -5.23  -4.75c   -0.0000           2
iter: 808 03:21:05   -18.850876c -5.18  -5.10c   -0.0000           3
iter: 809 03:21:06   -18.850876c -5.23  -4.85c   -0.0000           1
iter: 810 03:21:09   -18.850876c -5.17  -4.62c   -0.0000           2
iter: 811 03:21:11   -18.850876c -5.25  -4.87c   -0.0000           1
iter: 812 03:21:14   -18.850876c -5.19  -4.59c   -0.0000           2
iter: 813 03:21:17   -18.850877c -5.22  -4.77c   -0.0000           2
iter: 814 03:21:20   -18.850877c -5.21  -4.72c   -0.0000           2
iter: 815 03:21:25   -18.850877c -5.12  -5.16c   -0.0000           3
iter: 816 03:21:28   -18.850877c -5.13  -4.64c   -0.0000           2
iter: 817 03:21:32   -18.850877c -5.12  -5.71c   -0.0000           3
iter: 818 03:21:36   -18.850877c -5.06  -5.61c   -0.0000           3
iter: 819 03:21:41   -18.850877c -5.01  -5.55c   -0.0000           3
iter: 820 03:21:47   -18.850877c -5.00  -5.08c   -0.0000           4
iter: 821 03:21:50   -18.850877c -5.07  -4.77c   -0.0000           2
iter: 822 03:21:53   -18.850877c -5.12  -4.69c   -0.0000           2
iter: 823 03:21:56   -18.850877c -5.12  -4.72c   -0.0000           2
iter: 824 03:21:59   -18.850877c -5.13  -4.76c   -0.0000           2
iter: 825 03:22:02   -18.850877c -5.17  -4.78c   -0.0000           2
iter: 826 03:22:03   -18.850877c -5.14  -4.79c   -0.0000           1
iter: 827 03:22:06   -18.850877c -5.02  -4.55c   -0.0000           2
iter: 828 03:22:09   -18.850877c -5.08  -4.80c   -0.0000           2
iter: 829 03:22:12   -18.850877c -5.23  -4.87c   -0.0000           2
iter: 830 03:22:14   -18.850877c -5.05  -4.85c   -0.0000           1
iter: 831 03:22:17   -18.850877c -5.07  -4.59c   -0.0000           2
iter: 832 03:22:20   -18.850877c -5.03  -4.53c   -0.0000           2
iter: 833 03:22:26   -18.850877c -5.12  -5.14c   -0.0000           3
iter: 834 03:22:28   -18.850877c -5.13  -4.81c   -0.0000           1
iter: 835 03:22:31   -18.850877c -5.01  -4.64c   -0.0000           2
iter: 836 03:22:34   -18.850877c -4.91  -4.61c   -0.0000           2
iter: 837 03:22:37   -18.850877c -4.94  -4.68c   -0.0000           2
iter: 838 03:22:40   -18.850877c -4.99  -4.86c   -0.0000           2
iter: 839 03:22:43   -18.850877c -4.91  -4.72c   -0.0000           2
iter: 840 03:22:46   -18.850877c -4.83  -4.77c   -0.0000           2
iter: 841 03:22:50   -18.850876c -4.78  -4.84c   -0.0000           3
iter: 842 03:22:55   -18.850876c -4.77  -4.98c   -0.0000           3
iter: 843 03:22:59   -18.850876c -4.72  -4.98c   -0.0000           3
iter: 844 03:23:03   -18.850875c -4.61  -4.96c   -0.0000           3
iter: 845 03:23:08   -18.850875c -4.50  -4.81c   -0.0000           3
iter: 846 03:23:12   -18.850874c -4.43  -4.63c   -0.0000           3
iter: 847 03:23:17   -18.850873c -4.38  -4.51c   -0.0000           3
iter: 848 03:23:21   -18.850872c -4.24  -4.42c   -0.0000           3
iter: 849 03:23:25   -18.850870c -4.08  -4.30c   -0.0000           3
iter: 850 03:23:30   -18.850868c -3.92  -4.15c   -0.0000           3
iter: 851 03:23:35   -18.850863c -3.76  -4.26c   -0.0000           4
iter: 852 03:23:41   -18.850856c -3.60  -4.23c   -0.0000           4
iter: 853 03:23:47   -18.850843c -3.41  -4.02c   -0.0000           4
iter: 854 03:23:57   -18.850813c -3.14  -4.32c   -0.0000           6
iter: 855 03:24:05   -18.850731c -2.79  -3.76    -0.0000           6
iter: 856 03:24:14   -18.850417c -2.34  -2.85    -0.0000           6
iter: 857 03:24:24   -18.847876c -1.60  -4.13c   -0.0000           7
iter: 858 03:24:36   -18.827078  -0.74  -4.04c   -0.0000           9
iter: 859 03:24:49   -18.782881  -0.22  -3.29    -0.0000           9
iter: 860 03:25:06   -18.708799  +0.32  -4.03c   -0.0000          11
iter: 861 03:25:18   -18.626696  +0.37  -3.83    -0.0000           9
iter: 862 03:25:30   -18.540980  +0.42  -4.36c   -0.0000           8
iter: 863 03:25:40   -18.456711  +0.46  -3.80    -0.0000           7
iter: 864 03:25:50   -18.377751  +0.49  -4.35c   -0.0000           7
iter: 865 03:26:01   -18.309957  +0.51  -4.01c   -0.0000           8
iter: 866 03:26:14   -18.263039  +0.52  -4.72c   -0.0000           9
iter: 867 03:26:24   -18.242223  +0.54  -4.44c   -0.0000           7
iter: 868 03:26:35   -18.239293  +0.58  -4.52c   -0.0000           8
iter: 869 03:26:46   -18.234073  +0.62  -3.32    -0.0000           8
iter: 870 03:27:00   -18.222345  +0.73  -4.51c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 871 03:27:16   -16.616129  +1.62  -0.96    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 872 03:27:40   -17.677419  +0.38  -4.51c   -0.0000           8
iter: 873 03:27:53   -17.887150  +0.19  -4.84c   +0.0000           9
iter: 874 03:28:05   -17.989809  -0.19  -4.84c   +0.0000           9
iter: 875 03:28:17   -18.055385  -0.01  -4.90c   +0.0000           8
iter: 876 03:28:29   -18.118309  -0.24  -4.58c   +0.0000           9
iter: 877 03:28:42   -18.174672  -0.23  -4.23c   +0.0000           9
iter: 878 03:28:56   -18.227107  -0.02  -4.42c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 879 03:29:21   -17.090446  +0.04  -4.34c   +0.0000           9
iter: 880 03:29:36   -17.129427  +0.06  -1.90    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 881 03:30:20   -17.413289  +0.04  -3.98    -0.0000           9
iter: 882 03:30:34   -17.565329  +0.38  -4.13c   -0.0000           9
iter: 883 03:30:50   -17.723470  +0.18  -4.41c   -0.0000          11
iter: 884 03:31:06   -17.863071  +0.23  -3.84    -0.0000          12
iter: 885 03:31:24   -17.994188  +0.30  -3.70    +0.0000          13
iter: 886 03:31:38   -18.125869  +0.12  -2.98    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 887 03:36:24   -18.220433  -0.20  -1.81    +0.0000         101
iter: 888 03:36:38   -18.284478  -0.28  -4.14c   +0.0000          10
iter: 889 03:36:51   -18.350781  -0.28  -4.49c   +0.0000           9
iter: 890 03:37:04   -18.418326  -0.22  -4.74c   +0.0000           9
iter: 891 03:37:16   -18.490073  -0.28  -4.22c   -0.0000           8
iter: 892 03:37:29   -18.561477  -0.45  -3.65    -0.0000           9
iter: 893 03:37:46   -18.623277  -0.49  -2.82    -0.0000          12
iter: 894 03:38:10   -18.672281  -0.59  -3.23    -0.0000          17
iter: 895 03:38:27   -18.706013  -0.83  -4.93c   -0.0000          12
iter: 896 03:38:43   -18.729044  -1.04  -2.36    -0.0000          12
iter: 897 03:41:07   -18.747485  -0.95  -2.06    -0.0000         101
iter: 898 03:45:50   -18.758164  -0.55  -2.57    +0.0000         101
iter: 899 03:48:11   -18.749491  -0.14  -1.83    +0.0000         101
iter: 900 03:52:53   -18.565667  -0.06  -1.82    +0.0000         101
iter: 901 03:53:54   -18.252778  +1.61  -4.30c   +0.0000          44
iter: 902 03:54:41   -17.897473  +1.47  -4.60c   +0.0000          34
iter: 903 03:57:04   -18.926499  +1.28  -2.02    +0.0000         101
iter: 904 03:57:18   -18.609209  +1.31  -1.82    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 905 03:57:39   -17.978129  +0.81  -4.21c   +0.0000           7
iter: 906 03:57:49   -18.370901  +0.75  -3.41    +0.0000           7
iter: 907 04:00:10   -18.559800  +0.33  -1.80    +0.0000         101
iter: 908 04:02:30   -18.659398  +0.10  -1.79    +0.0000         101
iter: 909 04:03:12   -18.746414  -0.13  -1.84    +0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 910 04:03:41   -18.668502  +0.13  -3.98    -0.0000          11
iter: 911 04:06:05   -18.702248  +0.52  -2.35    -0.0000         101
iter: 912 04:07:04   -18.749292  -0.20  -3.71    +0.0000          24
iter: 913 04:08:27   -18.770002  +0.02  -1.82    +0.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter: 914 04:08:51   -18.731133  -0.53  -3.26    -0.0000           8
iter: 915 04:09:11   -18.746340  -0.24  -3.48    -0.0000          14
iter: 916 04:09:25   -18.762597  -0.06  -3.22    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 917 04:10:02   -18.770138  -0.66  -3.80    +0.0000          12
iter: 918 04:11:41   -18.791111  -0.62  -1.84    -0.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 919 04:11:56   -18.767474  -0.14  -0.97    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 920 04:12:28   -18.795486  -0.92  -4.16c   -0.0000          10
iter: 921 04:12:41   -18.809174  -0.93  -4.23c   -0.0000           9
iter: 922 04:12:52   -18.818433  -0.84  -4.30c   -0.0000           8
iter: 923 04:13:01   -18.826919  -1.14  -2.89    -0.0000           6
iter: 924 04:13:09   -18.832692  -1.48  -3.87    -0.0000           6
iter: 925 04:13:16   -18.836265  -1.31  -3.80    -0.0000           5
iter: 926 04:13:25   -18.839291  -1.48  -3.32    -0.0000           6
iter: 927 04:13:33   -18.841495c -1.84  -3.15    -0.0000           6
iter: 928 04:13:40   -18.842999c -1.82  -4.32c   -0.0000           5
iter: 929 04:13:47   -18.844222c -1.88  -3.86    -0.0000           5
iter: 930 04:13:54   -18.845196c -2.07  -1.88    -0.0000           5
iter: 931 04:14:02   -18.845949c -2.16  -4.11c   -0.0000           5
iter: 932 04:14:07   -18.846602c -2.16  -3.69    -0.0000           4
iter: 933 04:14:14   -18.847184c -2.26  -3.78    -0.0000           5
iter: 934 04:14:23   -18.847688c -2.35  -3.75    -0.0000           6
iter: 935 04:14:29   -18.848130c -2.37  -2.71    -0.0000           4
iter: 936 04:14:34   -18.848522c -2.42  -3.97    -0.0000           4
iter: 937 04:14:40   -18.848881c -2.45  -3.04    -0.0000           4
iter: 938 04:14:46   -18.849223c -2.50  -3.55    -0.0000           4
iter: 939 04:14:52   -18.849527c -2.58  -3.64    -0.0000           4
iter: 940 04:14:58   -18.849785c -2.64  -3.65    -0.0000           4
iter: 941 04:15:04   -18.850012c -2.67  -3.67    -0.0000           4
iter: 942 04:15:09   -18.850206c -2.78  -2.82    -0.0000           4
iter: 943 04:15:15   -18.850358c -2.90  -4.69c   -0.0000           4
iter: 944 04:15:21   -18.850480c -2.95  -4.23c   -0.0000           4
iter: 945 04:15:27   -18.850580c -3.05  -2.95    -0.0000           4
iter: 946 04:15:32   -18.850655c -3.21  -3.59    -0.0000           4
iter: 947 04:15:38   -18.850710c -3.33  -3.58    -0.0000           4
iter: 948 04:15:44   -18.850752c -3.44  -4.80c   -0.0000           4
iter: 949 04:15:50   -18.850782c -3.58  -4.01c   -0.0000           4
iter: 950 04:15:55   -18.850804c -3.71  -4.10c   -0.0000           4
iter: 951 04:16:01   -18.850820c -3.80  -3.76    -0.0000           4
iter: 952 04:16:04   -18.850832c -3.91  -4.14c   +0.0000           2
iter: 953 04:16:07   -18.850840c -4.03  -4.10c   -0.0000           2
iter: 954 04:16:10   -18.850847c -4.15  -4.16c   -0.0000           2
iter: 955 04:16:13   -18.850852c -4.24  -4.27c   -0.0000           2
iter: 956 04:16:16   -18.850856c -4.36  -4.31c   -0.0000           2
iter: 957 04:16:19   -18.850858c -4.39  -4.37c   -0.0000           2
iter: 958 04:16:25   -18.850861c -4.47  -4.49c   -0.0000           4
iter: 959 04:16:28   -18.850863c -4.56  -4.52c   -0.0000           2
iter: 960 04:16:31   -18.850865c -4.59  -4.43c   -0.0000           2
iter: 961 04:16:32   -18.850866c -4.67  -4.49c   -0.0000           1
iter: 962 04:16:35   -18.850867c -4.78  -4.29c   -0.0000           2
iter: 963 04:16:37   -18.850867c -4.77  -4.55c   -0.0000           1
iter: 964 04:16:40   -18.850868c -4.81  -4.32c   -0.0000           2
iter: 965 04:16:42   -18.850869c -4.93  -4.63c   -0.0000           1
iter: 966 04:16:45   -18.850869c -4.97  -4.34c   -0.0000           2
iter: 967 04:16:46   -18.850870c -4.98  -4.70c   -0.0000           1
iter: 968 04:16:49   -18.850870c -5.08  -4.38c   -0.0000           2
iter: 969 04:16:51   -18.850871c -5.11  -4.81c   -0.0000           1
iter: 970 04:16:54   -18.850871c -5.19  -4.46c   -0.0000           2
iter: 971 04:16:55   -18.850871c -5.20  -4.90c   -0.0000           1
iter: 972 04:16:57   -18.850871c -5.24  -4.97c   -0.0000           1
iter: 973 04:17:00   -18.850872c -5.27  -4.41c   -0.0000           2
iter: 974 04:17:02   -18.850872c -5.23  -5.00c   -0.0000           1
iter: 975 04:17:03   -18.850872c -5.27  -5.05c   -0.0000           1
iter: 976 04:17:06   -18.850872c -5.24  -4.45c   -0.0000           2
iter: 977 04:17:08   -18.850872c -5.18  -5.07c   -0.0000           1
iter: 978 04:17:09   -18.850872c -5.22  -5.12c   -0.0000           1
iter: 979 04:17:12   -18.850873c -5.23  -4.51c   -0.0000           2
iter: 980 04:17:14   -18.850873c -5.21  -5.11c   -0.0000           1
iter: 981 04:17:16   -18.850873c -5.10  -5.16c   -0.0000           1
iter: 982 04:17:19   -18.850873c -5.11  -4.49c   -0.0000           2
iter: 983 04:17:20   -18.850873c -4.96  -5.05c   -0.0000           1
iter: 984 04:17:23   -18.850873c -4.85  -4.55c   -0.0000           2
iter: 985 04:17:25   -18.850873c -4.70  -4.89c   -0.0000           1
iter: 986 04:17:29   -18.850873c -4.47  -5.21c   -0.0000           3
iter: 987 04:17:34   -18.850873c -4.16  -4.48c   -0.0000           2
iter: 988 04:17:39   -18.850871c -3.71  -4.96c   -0.0000           3
iter: 989 04:17:43   -18.850860c -3.11  -4.34c   -0.0000           3
iter: 990 04:17:50   -18.850734c -2.14  -4.80c   -0.0000           5
iter: 991 04:17:59   -18.843516  -0.43  -4.09c   -0.0000           6
iter: 992 04:18:13   -18.528578  +1.20  -1.83    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 993 04:18:47   -18.761811  -0.32  -3.43    +0.0000           8
iter: 994 04:19:00   -18.782187  -0.63  -4.55c   +0.0000           9
iter: 995 04:19:12   -18.791354  -0.81  -4.36c   +0.0000           9
iter: 996 04:19:24   -18.799512  -0.87  -3.70    +0.0000           8
iter: 997 04:19:35   -18.807783  -0.78  -4.02c   +0.0000           8
iter: 998 04:19:45   -18.816279  -0.69  -2.94    +0.0000           7
iter: 999 04:19:57   -18.824793  -0.74  -4.02c   +0.0000           8
iter:1000 04:20:08   -18.831810  -0.98  -4.20c   +0.0000           8

Did not converge!

Here are some tips:

1) Make sure the geometry and spin-state is physically sound.
2) Use less aggressive density mixing.
3) Solve the eigenvalue problem more accurately at each scf-step.
4) Use a smoother distribution function for the occupation numbers.
5) Try adding more empty states.
6) Use enough k-points.
7) Don't let your structure optimization algorithm take too large steps.
8) Solve the Poisson equation more accurately.
9) Better initial guess for the wave functions.

See details here:

    https://wiki.fysik.dtu.dk/gpaw/documentation/convergence.html


