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

User:   aes38@compute-54
Date:   Sun Oct 22 22:56:24 2023
Arch:   x86_64
Pid:    2239011
CWD:    /users/home/aes38/Rydberg/new/water/Real/fourthext/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 ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                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: 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

  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: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

Densities:
  Coarse grid: 132*144*136 grid
  Fine grid: 264*288*272 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*272 grid
  Using the 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, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 178.62 MiB
  Calculator: 27.28 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

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

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... 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}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: 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

  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: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: 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 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 237.25 MiB
  Calculator: 27.28 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

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

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 22:56:34    -3.277109  +0.66  -0.62    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:   2 22:56:42    -3.780778  +0.28  -3.69    +0.0000           3
iter:   3 22:56:44    -3.937562  -0.11  -3.69    -0.0000           3
iter:   4 22:56:46    -4.000255  -0.44  -3.88    +0.0000           4
iter:   5 22:56:48    -4.055175  -0.62  -3.10    +0.0000           4
iter:   6 22:56:51    -4.116222  -0.33  -3.89    -0.0000           4
iter:   7 22:56:53    -4.197176  -0.08  -4.10c   +0.0000           4
iter:   8 22:56:56    -4.304004  -0.04  -3.81    +0.0000           5
iter:   9 22:56:59    -4.411571  -0.14  -3.69    -0.0000           5
iter:  10 22:57:03    -4.491678  -0.30  -4.57c   +0.0000           7
iter:  11 22:57:07    -4.549293  -0.50  -3.57    -0.0000           7
iter:  12 22:57:10    -4.591960  -0.72  -4.76c   -0.0000           7
iter:  13 22:57:14    -4.622561  -0.83  -4.02c   -0.0000           6
iter:  14 22:57:18    -4.645027  -0.83  -4.40c   -0.0000           6
iter:  15 22:57:22    -4.661992  -0.85  -4.45c   -0.0000           6
iter:  16 22:57:25    -4.674144  -0.97  -4.54c   -0.0000           6
iter:  17 22:57:29    -4.682508  -1.21  -4.61c   -0.0000           6
iter:  18 22:57:31    -4.688235  -1.52  -4.16c   -0.0000           5
iter:  19 22:57:34    -4.691963  -1.69  -4.32c   -0.0000           5
iter:  20 22:57:37    -4.694415  -1.72  -4.43c   -0.0000           5
iter:  21 22:57:41    -4.696224  -1.78  -4.57c   -0.0000           5
iter:  22 22:57:44    -4.697631c -1.90  -4.72c   -0.0000           5
iter:  23 22:57:46    -4.698682c -2.04  -4.88c   -0.0000           5
iter:  24 22:57:49    -4.699442c -2.22  -3.92    -0.0000           4
iter:  25 22:57:51    -4.699973c -2.43  -4.19c   -0.0000           4
iter:  26 22:57:54    -4.700333c -2.60  -4.07c   -0.0000           4
iter:  27 22:57:57    -4.700583c -2.72  -3.86    -0.0000           4
iter:  28 22:57:59    -4.700772c -2.80  -4.01c   -0.0000           4
iter:  29 22:58:01    -4.700918c -2.86  -4.07c   -0.0000           4
iter:  30 22:58:03    -4.701032c -2.97  -4.05c   +0.0000           4
iter:  31 22:58:06    -4.701121c -3.14  -4.01c   +0.0000           4
iter:  32 22:58:08    -4.701192c -3.30  -3.99    -0.0000           4
iter:  33 22:58:10    -4.701247c -3.36  -3.98    -0.0000           4
iter:  34 22:58:13    -4.701293c -3.39  -4.00    -0.0000           4
iter:  35 22:58:15    -4.701329c -3.46  -4.04c   -0.0000           4
iter:  36 22:58:17    -4.701358c -3.56  -4.10c   -0.0000           4
iter:  37 22:58:20    -4.701381c -3.67  -4.16c   -0.0000           4
iter:  38 22:58:22    -4.701399c -3.84  -4.24c   -0.0000           4
iter:  39 22:58:25    -4.701412c -4.01  -4.33c   -0.0000           4
iter:  40 22:58:28    -4.701421c -4.15  -4.05c   -0.0000           3
iter:  41 22:58:29    -4.701427c -4.26  -3.49    +0.0000           3
iter:  42 22:58:30    -4.701432c -4.38  -4.00c   +0.0000           1
iter:  43 22:58:32    -4.701435c -4.53  -4.52c   +0.0000           4
iter:  44 22:58:33    -4.701438c -4.70  -4.13c   +0.0000           1
iter:  45 22:58:35    -4.701439c -4.86  -4.65c   +0.0000           4
iter:  46 22:58:36    -4.701440c -5.00  -4.28c   +0.0000           1
iter:  47 22:58:38    -4.701441c -5.12  -3.97    +0.0000           3
iter:  48 22:58:39    -4.701442c -5.25  -4.40c   +0.0000           1
iter:  49 22:58:39    -4.701442c -5.36  -4.48c   +0.0000           1
iter:  50 22:58:40    -4.701443c -5.48  -4.57c   +0.0000           1
iter:  51 22:58:42    -4.701443c -5.60  -3.57    +0.0000           3
iter:  52 22:58:43    -4.701443c -5.66  -4.60c   +0.0000           1
iter:  53 22:58:44    -4.701443c -5.66  -4.65c   +0.0000           1
iter:  54 22:58:46    -4.701444c -5.71  -3.68    +0.0000           3
iter:  55 22:58:47    -4.701444c -5.72  -4.62c   +0.0000           1
iter:  56 22:58:47    -4.701444c -5.73  -4.66c   +0.0000           1
iter:  57 22:58:49    -4.701444c -5.77  -3.55    +0.0000           3
iter:  58 22:58:50    -4.701444c -5.71  -4.52c   +0.0000           1
iter:  59 22:58:52    -4.701445c -5.59  -3.51    +0.0000           3
iter:  60 22:58:54    -4.701445c -5.45  -3.63    +0.0000           3
iter:  61 22:58:55    -4.701445c -5.33  -3.52    +0.0000           3
iter:  62 22:58:57    -4.701446c -5.23  -3.41    +0.0000           3
iter:  63 22:58:59    -4.701446c -5.15  -3.28    +0.0000           3
iter:  64 22:59:01    -4.701448c -5.03  -3.14    +0.0000           3
iter:  65 22:59:03    -4.701449c -4.87  -4.65c   +0.0000           4
iter:  66 22:59:06    -4.701452c -4.64  -4.60c   +0.0000           5
iter:  67 22:59:09    -4.701457c -4.39  -4.40c   +0.0000           5
iter:  68 22:59:13    -4.701468c -4.13  -4.31c   +0.0000           7
iter:  69 22:59:17    -4.701496c -3.82  -4.61c   +0.0000           7
iter:  70 22:59:21    -4.701587c -3.41  -4.40c   +0.0000           7
iter:  71 22:59:25    -4.702015c -2.72  -3.38    +0.0000           7
iter:  72 22:59:30    -4.697641  -1.42  -5.06c   -0.0000           9
iter:  73 22:59:34    -4.668672  -0.91  -5.13c   -0.0000           8
iter:  74 22:59:38    -4.625785  -0.65  -3.42    -0.0000           7
iter:  75 22:59:42    -4.588329  -0.47  -4.23c   -0.0000           7
iter:  76 22:59:47    -4.558939  -0.31  -3.42    -0.0000           7
iter:  77 22:59:51    -4.533417  -0.17  -4.77c   -0.0000           8
iter:  78 22:59:55    -4.508074  -0.04  -4.53c   -0.0000           7
iter:  79 23:00:01    -4.480850  +0.08  -4.65c   -0.0000           7
iter:  80 23:00:05    -4.451254  +0.19  -4.27c   -0.0000           8
iter:  81 23:00:10    -4.420422  +0.29  -3.55    -0.0000           8
iter:  82 23:00:14    -4.391333  +0.38  -4.03c   -0.0000           8
iter:  83 23:00:19    -4.368128  +0.46  -4.48c   -0.0000           9
iter:  84 23:00:25    -4.351118  +0.52  -4.02c   -0.0000          11
iter:  85 23:00:31    -4.330523  +0.57  -5.15c   -0.0000          11
iter:  86 23:00:37    -4.304152  +0.61  -4.76c   -0.0000          10
iter:  87 23:00:44    -4.283804  +0.65  -4.29c   -0.0000          12
iter:  88 23:00:50    -4.249390  +0.70  -4.55c   -0.0000          12
iter:  89 23:00:56    -4.191248  +0.75  -4.39c   -0.0000          11
iter:  90 23:01:02    -4.134108  +0.80  -4.24c   -0.0000          11
iter:  91 23:01:08    -4.089764  +0.84  -4.70c   -0.0000          11
iter:  92 23:01:14    -4.055463  +0.98  -4.75c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  93 23:01:25    -2.967725  +0.52  -3.45    -0.0000           6
iter:  94 23:01:30    -3.126221  +0.13  -2.36    -0.0000           8
iter:  95 23:01:35    -3.183195  -0.24  -2.60    +0.0000           9
iter:  96 23:01:41    -3.220962  -0.71  -2.83    -0.0000          10
iter:  97 23:01:50    -3.246393  -0.66  -1.61    -0.0000          13
iter:  98 23:01:54    -3.267856  -0.44  -3.41    -0.0000           7
iter:  99 23:01:58    -3.291958  -0.36  -4.01c   -0.0000           8
iter: 100 23:02:03    -3.319408  -0.40  -3.46    -0.0000           8
iter: 101 23:02:08    -3.347443  -0.48  -3.68    -0.0000           9
iter: 102 23:02:13    -3.376123  -0.53  -3.50    -0.0000          10
iter: 103 23:02:19    -3.407227  -0.51  -3.98    -0.0000          11
iter: 104 23:02:26    -3.439383  -0.44  -3.36    -0.0000          12
iter: 105 23:02:31    -3.469597  -0.41  -3.47    -0.0000           8
iter: 106 23:02:39    -3.497549  -0.45  -2.83    -0.0000          15
iter: 107 23:02:48    -3.525127  -0.45  -3.62    -0.0000          18
iter: 108 23:03:43    -3.556056  -0.32  -1.96    -0.0000         101
iter: 109 23:04:38    -3.560044  -0.14  -2.47    -0.0000         101
iter: 110 23:06:31    -3.601429  -0.46  -1.66    -0.0000         101
iter: 111 23:06:39    -3.633926  -0.77  -3.64    -0.0000          15
iter: 112 23:06:46    -3.664450  -0.46  -4.09c   +0.0000          12
iter: 113 23:06:52    -3.699816  -0.20  -3.63    +0.0000          11
iter: 114 23:06:58    -3.750376  -0.14  -4.26c   +0.0000          11
iter: 115 23:07:04    -3.817508  -0.20  -3.92    -0.0000          10
iter: 116 23:07:11    -3.895338  -0.29  -4.22c   -0.0000          11
iter: 117 23:07:17    -3.973282  -0.37  -5.70c   -0.0000          11
iter: 118 23:07:24    -4.041335  -0.40  -4.63c   -0.0000          11
iter: 119 23:07:30    -4.098881  -0.39  -4.17c   -0.0000          11
iter: 120 23:07:36    -4.151174  -0.39  -4.30c   -0.0000          12
iter: 121 23:07:44    -4.198896  -0.43  -3.80    -0.0000          13
iter: 122 23:07:51    -4.239035  -0.52  -4.58c   +0.0000          12
iter: 123 23:07:57    -4.270428  -0.63  -4.33c   +0.0000          11
iter: 124 23:08:03    -4.295600  -0.66  -4.65c   +0.0000          11
iter: 125 23:08:09    -4.318119  -0.56  -4.54c   +0.0000          12
iter: 126 23:08:15    -4.339538  -0.46  -4.00c   +0.0000          11
iter: 127 23:08:22    -4.358259  -0.47  -4.99c   -0.0000          13
iter: 128 23:08:30    -4.370360  -0.52  -3.65    -0.0000          13
iter: 129 23:08:37    -4.372045  -0.45  -3.99    -0.0000          14
iter: 130 23:08:46    -4.355677  -0.25  -3.92    -0.0000          16
iter: 131 23:08:56    -4.300916  +0.02  -4.38c   -0.0000          16
iter: 132 23:09:05    -4.219618  +0.19  -3.61    -0.0000          14
iter: 133 23:09:13    -4.126600  +0.30  -4.50c   -0.0000          13
iter: 134 23:09:20    -4.027200  +0.37  -4.40c   -0.0000          13
iter: 135 23:09:27    -3.934676  +0.40  -4.61c   -0.0000          13
iter: 136 23:09:34    -3.871020  +0.40  -3.93    -0.0000          13
iter: 137 23:09:42    -3.851589  +0.38  -4.69c   -0.0000          13
iter: 138 23:09:50    -3.873790  +0.32  -4.24c   -0.0000          13
iter: 139 23:09:58    -3.920899  +0.25  -4.65c   +0.0000          13
iter: 140 23:10:06    -3.975438  +0.19  -4.69c   +0.0000          14
iter: 141 23:10:12    -4.030969  +0.39  -2.32    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 142 23:10:22    -3.207668  -0.07  -4.10c   +0.0000           9
iter: 143 23:10:27    -3.274454  -0.36  -3.41    +0.0000           8
iter: 144 23:10:32    -3.338340  -0.36  -2.93    +0.0000          10
iter: 145 23:10:37    -3.409347  -0.21  -4.12c   +0.0000           9
iter: 146 23:10:42    -3.490276  -0.08  -4.28c   +0.0000           9
iter: 147 23:10:47    -3.577194  -0.02  -3.35    +0.0000           9
iter: 148 23:10:54    -3.667461  -0.10  -4.02c   +0.0000          10
iter: 149 23:11:00    -3.754022  -0.33  -4.70c   +0.0000          11
iter: 150 23:11:07    -3.830821  -0.51  -4.71c   +0.0000          11
iter: 151 23:11:13    -3.904004  -0.35  -4.16c   +0.0000          11
iter: 152 23:11:20    -3.982897  -0.11  -4.84c   +0.0000          12
iter: 153 23:11:26    -4.068528  -0.00  -3.92    +0.0000          12
iter: 154 23:11:44    -4.144614  +0.01  -1.67    +0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 155 23:11:50    -4.046339  +0.34  -0.80    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 156 23:12:00    -4.261558  -0.30  -3.16    +0.0000           7
iter: 157 23:12:04    -4.317503  -0.37  -3.80    +0.0000           7
iter: 158 23:12:07    -4.371182  -0.24  -3.57    +0.0000           6
iter: 159 23:12:10    -4.429968  -0.46  -3.54    +0.0000           6
iter: 160 23:12:15    -4.477183  -0.58  -3.71    +0.0000           7
iter: 161 23:13:17    -4.516932  -0.52  -1.64    +0.0000         101
iter: 162 23:14:11    -4.557963  -0.70  -1.79    +0.0000         101
iter: 163 23:14:16    -4.592333  -0.63  -2.82    +0.0000          10
iter: 164 23:14:20    -4.623652  -0.75  -4.21c   +0.0000           7
iter: 165 23:14:24    -4.645412  -0.90  -3.54    +0.0000           7
iter: 166 23:14:28    -4.660777  -1.05  -3.81    +0.0000           6
iter: 167 23:14:31    -4.671345  -1.05  -3.75    +0.0000           6
iter: 168 23:14:34    -4.679684  -1.07  -3.84    +0.0000           6
iter: 169 23:14:38    -4.686548  -1.21  -4.09c   +0.0000           6
iter: 170 23:14:41    -4.691859  -1.36  -4.43c   +0.0000           6
iter: 171 23:14:44    -4.696043  -1.43  -4.39c   +0.0000           6
iter: 172 23:14:48    -4.699489  -1.50  -4.34c   +0.0000           6
iter: 173 23:14:51    -4.702173  -1.63  -4.01c   +0.0000           6
iter: 174 23:14:55    -4.704187  -1.73  -3.80    +0.0000           6
iter: 175 23:14:58    -4.705868c -1.74  -3.49    +0.0000           6
iter: 176 23:15:02    -4.707474c -1.71  -3.24    +0.0000           6
iter: 177 23:15:06    -4.709116c -1.71  -3.90    -0.0000           6
iter: 178 23:15:09    -4.710913c -1.73  -4.21c   -0.0000           6
iter: 179 23:15:13    -4.713025c -1.74  -4.41c   -0.0000           6
iter: 180 23:15:16    -4.715561  -1.66  -4.40c   -0.0000           6
iter: 181 23:15:20    -4.718572  -1.51  -3.17    -0.0000           6
iter: 182 23:15:23    -4.722068  -1.37  -3.74    -0.0000           6
iter: 183 23:15:27    -4.725495  -1.26  -4.78c   -0.0000           7
iter: 184 23:15:30    -4.725957c -1.17  -4.16c   -0.0000           6
iter: 185 23:15:34    -4.714193  -1.02  -4.84c   -0.0000           7
iter: 186 23:15:38    -4.684211  -0.82  -4.79c   -0.0000           7
iter: 187 23:15:42    -4.654358  -0.65  -4.63c   -0.0000           7
iter: 188 23:15:46    -4.625673  -0.54  -5.19c   -0.0000           7
iter: 189 23:15:49    -4.597394  -0.49  -4.61c   -0.0000           6
iter: 190 23:15:53    -4.568131  -0.48  -4.58c   -0.0000           6
iter: 191 23:15:57    -4.536184  -0.50  -4.50c   -0.0000           7
iter: 192 23:16:01    -4.500022  -0.53  -4.03c   -0.0000           6
iter: 193 23:16:04    -4.458735  -0.57  -3.36    -0.0000           6
iter: 194 23:16:09    -4.412225  -0.59  -3.83    -0.0000           6
iter: 195 23:16:13    -4.361125  -0.57  -5.13c   -0.0000           8
iter: 196 23:16:18    -4.306743  -0.53  -4.03c   -0.0000           8
iter: 197 23:16:22    -4.251697  -0.46  -4.40c   -0.0000           8
iter: 198 23:16:28    -4.192812  -0.24  -1.68    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 199 23:16:34    -4.240715  +0.50  -0.90    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 200 23:18:23    -4.310622  -0.17  -1.57    +0.0000         101
iter: 201 23:18:29    -4.426638  +0.14  -4.29c   +0.0000          11
iter: 202 23:18:31    -4.505568  -0.28  -4.35c   -0.0000           4
iter: 203 23:18:34    -4.549681  -0.28  -4.60c   +0.0000           5
iter: 204 23:18:37    -4.587048  -0.41  -4.25c   +0.0000           5
iter: 205 23:18:40    -4.616839  -0.65  -3.99    +0.0000           5
iter: 206 23:18:42    -4.637957  -0.77  -3.54    +0.0000           5
iter: 207 23:18:45    -4.654110  -0.80  -4.02c   +0.0000           5
iter: 208 23:18:48    -4.667540  -0.94  -4.23c   +0.0000           5
iter: 209 23:18:50    -4.677590  -1.19  -3.85    -0.0000           4
iter: 210 23:18:53    -4.684280  -1.33  -3.93    -0.0000           4
iter: 211 23:18:55    -4.689100  -1.35  -3.94    -0.0000           4
iter: 212 23:18:57    -4.692964  -1.48  -3.94    -0.0000           4
iter: 213 23:18:59    -4.695750  -1.73  -3.60    -0.0000           3
iter: 214 23:19:01    -4.697539  -1.87  -3.66    -0.0000           3
iter: 215 23:19:03    -4.698834c -1.90  -4.10c   -0.0000           4
iter: 216 23:19:06    -4.699904c -2.03  -4.15c   -0.0000           4
iter: 217 23:19:08    -4.700738c -2.23  -4.23c   -0.0000           4
iter: 218 23:19:10    -4.701357c -2.33  -4.29c   -0.0000           4
iter: 219 23:19:13    -4.701863c -2.34  -4.29c   -0.0000           4
iter: 220 23:19:15    -4.702312c -2.41  -4.27c   -0.0000           4
iter: 221 23:19:18    -4.702691c -2.53  -4.25c   -0.0000           4
iter: 222 23:19:20    -4.702998c -2.60  -4.21c   -0.0000           4
iter: 223 23:19:24    -4.703265c -2.61  -4.15c   -0.0000           4
iter: 224 23:19:26    -4.703521c -2.63  -4.09c   -0.0000           4
iter: 225 23:19:28    -4.703775c -2.68  -4.02c   -0.0000           4
iter: 226 23:19:31    -4.704032c -2.68  -3.94    -0.0000           4
iter: 227 23:19:33    -4.704307c -2.59  -3.84    -0.0000           4
iter: 228 23:19:35    -4.704630c -2.49  -3.73    -0.0000           4
iter: 229 23:19:38    -4.705026c -2.43  -3.62    -0.0000           4
iter: 230 23:19:41    -4.705511c -2.39  -3.52    -0.0000           4
iter: 231 23:19:43    -4.706105c -2.32  -3.41    -0.0000           4
iter: 232 23:19:46    -4.706856c -2.20  -3.29    -0.0000           4
iter: 233 23:19:49    -4.707826c -2.07  -4.48c   -0.0000           5
iter: 234 23:19:51    -4.709004c -1.92  -4.35c   -0.0000           5
iter: 235 23:19:54    -4.709796c -1.68  -4.05c   -0.0000           5
iter: 236 23:19:58    -4.703835  -1.30  -4.10c   -0.0000           5
iter: 237 23:20:02    -4.667303  -0.98  -4.78c   -0.0000           7
iter: 238 23:20:06    -4.630195  -0.78  -4.62c   -0.0000           6
iter: 239 23:20:09    -4.613677  -0.60  -3.27    -0.0000           6
iter: 240 23:20:13    -4.607954  -0.45  -4.37c   -0.0000           6
iter: 241 23:20:16    -4.606097  -0.33  -2.85    -0.0000           5
iter: 242 23:20:19    -4.605049c -0.24  -3.91    -0.0000           5
iter: 243 23:20:22    -4.603328c -0.16  -4.64c   -0.0000           5
iter: 244 23:20:25    -4.600059  -0.11  -4.47c   -0.0000           5
iter: 245 23:20:28    -4.594513  -0.06  -3.93    -0.0000           5
iter: 246 23:20:31    -4.586109  -0.02  -4.16c   -0.0000           5
iter: 247 23:20:35    -4.574342  +0.01  -4.50c   -0.0000           6
iter: 248 23:20:40    -4.559046  +0.05  -4.68c   -0.0000           6
iter: 249 23:20:43    -4.546117  +0.10  -4.86c   -0.0000           6
iter: 250 23:20:48    -4.563081  +0.16  -4.79c   -0.0000           8
iter: 251 23:20:51    -4.594621  +0.11  -3.35    -0.0000           6
iter: 252 23:20:55    -4.622022  +0.08  -3.71    -0.0000           6
iter: 253 23:20:59    -4.639184  +0.10  -5.46c   -0.0000           7
iter: 254 23:21:02    -4.644779  +0.14  -4.34c   -0.0000           6
iter: 255 23:21:05    -4.642611  +0.17  -4.42c   -0.0000           6
iter: 256 23:21:09    -4.634946  +0.19  -4.53c   -0.0000           6
iter: 257 23:21:12    -4.623484  +0.19  -4.65c   -0.0000           6
iter: 258 23:21:16    -4.609200  +0.17  -4.84c   -0.0000           6
iter: 259 23:21:18    -4.592461  +0.15  -4.12c   -0.0000           5
iter: 260 23:21:22    -4.573429  +0.12  -4.95c   -0.0000           6
iter: 261 23:21:25    -4.552440  +0.09  -5.19c   -0.0000           6
iter: 262 23:21:29    -4.530549  +0.07  -5.04c   -0.0000           6
iter: 263 23:21:34    -4.511038  +0.08  -4.46c   -0.0000           7
iter: 264 23:21:37    -4.505008  +0.11  -4.50c   -0.0000           6
iter: 265 23:21:41    -4.549221  +0.13  -3.05    -0.0000           7
iter: 266 23:21:46    -4.620907  +0.01  -4.17c   -0.0000           7
iter: 267 23:21:49    -4.626401  +0.08  -4.05c   -0.0000           6
iter: 268 23:21:53    -4.592770  +0.14  -4.27c   -0.0000           6
iter: 269 23:21:56    -4.549093  +0.16  -4.31c   -0.0000           6
iter: 270 23:22:00    -4.498475  +0.17  -4.38c   -0.0000           6
iter: 271 23:22:03    -4.446402  +0.20  -4.53c   -0.0000           6
iter: 272 23:22:07    -4.395624  +0.23  -4.77c   -0.0000           6
iter: 273 23:22:10    -4.346398  +0.26  -4.70c   -0.0000           6
iter: 274 23:22:13    -4.299680  +0.29  -4.21c   -0.0000           6
iter: 275 23:22:17    -4.257455  +0.31  -4.02c   -0.0000           6
iter: 276 23:22:20    -4.222741  +0.33  -4.45c   -0.0000           6
iter: 277 23:22:24    -4.200563  +0.35  -4.33c   -0.0000           6
iter: 278 23:22:27    -4.199561  +0.37  -4.93c   -0.0000           7
iter: 279 23:22:31    -4.234597  +0.39  -4.40c   -0.0000           6
iter: 280 23:22:34    -4.328932  +0.41  -3.98    -0.0000           6
iter: 281 23:22:38    -4.476269  +0.41  -4.34c   -0.0000           7
iter: 282 23:22:42    -4.573044  +0.37  -4.33c   -0.0000           7
iter: 283 23:22:47    -4.577930  +0.38  -4.68c   -0.0000           8
iter: 284 23:22:52    -4.513648  +0.41  -4.61c   -0.0000           8
iter: 285 23:22:55    -4.412648  +0.44  -4.45c   -0.0000           7
iter: 286 23:22:59    -4.303086  +0.44  -4.43c   -0.0000           7
iter: 287 23:23:04    -4.209709  +0.42  -4.50c   -0.0000           8
iter: 288 23:23:08    -4.136294  +0.42  -3.91    -0.0000           7
iter: 289 23:23:13    -4.078625  +0.44  -4.53c   -0.0000           9
iter: 290 23:23:17    -4.033160  +0.48  -4.76c   -0.0000           7
iter: 291 23:23:21    -3.998321  +0.54  -3.68    -0.0000           7
iter: 292 23:23:24    -3.975548  +0.59  -4.01c   -0.0000           6
iter: 293 23:23:29    -3.971168  +0.66  -4.49c   -0.0000           8
iter: 294 23:23:33    -4.000234  +0.72  -4.22c   -0.0000           8
iter: 295 23:23:38    -4.081874  +0.77  -4.33c   -0.0000           8
iter: 296 23:23:42    -4.218291  +0.80  -4.03c   -0.0000           7
iter: 297 23:23:46    -4.363343  +0.81  -4.48c   -0.0000           8
iter: 298 23:23:50    -4.450717  +0.81  -4.21c   -0.0000           7
iter: 299 23:23:55    -4.454079  +0.81  -3.72    -0.0000           7
iter: 300 23:23:59    -4.381209  +0.81  -3.60    -0.0000           7
iter: 301 23:24:03    -4.260680  +0.80  -3.74    -0.0000           7
iter: 302 23:24:07    -4.125731  +0.77  -4.18c   -0.0000           8
iter: 303 23:24:12    -4.008431  +0.72  -4.92c   -0.0000           8
iter: 304 23:24:16    -3.923737  +0.66  -4.60c   -0.0000           8
iter: 305 23:24:21    -3.865316  +0.60  -4.86c   -0.0000           8
iter: 306 23:24:25    -3.825221  +0.55  -3.61    -0.0000           7
iter: 307 23:24:29    -3.799639  +0.53  -4.26c   -0.0000           8
iter: 308 23:24:34    -3.788233  +0.53  -4.37c   -0.0000           7
iter: 309 23:24:38    -3.794652  +0.57  -4.44c   -0.0000           8
iter: 310 23:24:42    -3.834509  +0.64  -6.06c   -0.0000           8
iter: 311 23:24:49    -3.956958  +0.71  -4.66c   -0.0000          10
iter: 312 23:24:54    -4.166264  +0.78  -2.84    -0.0000           8
iter: 313 23:25:00    -4.370802  +0.80  -4.96c   -0.0000          10
iter: 314 23:25:05    -4.488315  +0.81  -4.58c   -0.0000           8
iter: 315 23:25:10    -4.483179  +0.80  -4.63c   -0.0000           8
iter: 316 23:25:16    -4.368883  +0.80  -4.46c   -0.0000           9
iter: 317 23:25:21    -4.190251  +0.80  -4.07c   -0.0000           9
iter: 318 23:25:25    -4.001038  +0.81  -4.15c   -0.0000           8
iter: 319 23:25:30    -3.860959  +0.82  -4.31c   -0.0000           8
iter: 320 23:25:34    -3.770508  +0.83  -4.90c   -0.0000           8
iter: 321 23:25:39    -3.708623  +0.85  -3.19    -0.0000           8
iter: 322 23:25:44    -3.667368  +0.88  -2.94    -0.0000           8
iter: 323 23:25:49    -3.645679  +0.92  -4.97c   -0.0000           9
iter: 324 23:25:55    -3.646175  +0.96  -4.12c   -0.0000           8
iter: 325 23:25:59    -3.675737  +1.00  -4.18c   -0.0000           8
iter: 326 23:26:04    -3.749467  +1.03  -4.36c   -0.0000           8
iter: 327 23:26:08    -3.886960  +1.05  -4.87c   -0.0000           8
iter: 328 23:26:13    -4.077235  +1.05  -5.03c   -0.0000           8
iter: 329 23:26:17    -4.263885  +1.04  -4.33c   -0.0000           7
iter: 330 23:26:21    -4.386530  +1.01  -4.46c   -0.0000           7
iter: 331 23:26:25    -4.415051  +0.95  -4.44c   -0.0000           7
iter: 332 23:26:29    -4.359562  +0.87  -3.69    -0.0000           7
iter: 333 23:26:34    -4.253765  +0.80  -3.17    -0.0000           7
iter: 334 23:26:38    -4.130520  +0.76  -3.92    -0.0000           7
iter: 335 23:26:43    -4.028977  +0.76  -5.12c   -0.0000           9
iter: 336 23:26:48    -3.970097  +0.81  -3.63    -0.0000           8
iter: 337 23:26:52    -3.947894  +0.88  -4.41c   -0.0000           7
iter: 338 23:26:56    -3.954350  +0.97  -4.63c   -0.0000           8
iter: 339 23:27:00    -3.984902  +1.04  -3.93    -0.0000           7
iter: 340 23:27:04    -4.035686  +1.09  -3.80    -0.0000           7
iter: 341 23:27:08    -4.101391  +1.12  -3.92    -0.0000           7
iter: 342 23:27:12    -4.174116  +1.13  -4.57c   -0.0000           8
iter: 343 23:27:17    -4.242919  +1.11  -4.68c   -0.0000           8
iter: 344 23:27:22    -4.296731  +1.07  -3.85    -0.0000           8
iter: 345 23:27:28    -4.332482  +1.02  -4.90c   -0.0000           8
iter: 346 23:27:35    -4.365793  +0.97  -3.35    -0.0000          10
iter: 347 23:27:40    -4.405227  +0.92  -4.20c   -0.0000           8
iter: 348 23:27:44    -4.434309  +0.90  -4.43c   -0.0000           8
iter: 349 23:27:49    -4.459053  +0.92  -4.85c   -0.0000           8
iter: 350 23:27:53    -4.472924  +0.94  -4.87c   -0.0000           8
iter: 351 23:27:57    -4.463221  +0.95  -4.81c   -0.0000           8
iter: 352 23:28:02    -4.425336  +0.95  -4.58c   -0.0000           8
iter: 353 23:28:06    -4.360279  +0.95  -4.43c   -0.0000           7
iter: 354 23:28:10    -4.270753  +0.96  -4.40c   -0.0000           7
iter: 355 23:28:14    -4.160526  +0.99  -4.54c   -0.0000           7
iter: 356 23:28:18    -4.034864  +1.05  -4.78c   -0.0000           7
iter: 357 23:28:23    -3.900643  +1.11  -5.06c   -0.0000           8
iter: 358 23:28:27    -3.766848  +1.18  -3.07    -0.0000           8
iter: 359 23:28:32    -3.646381  +1.25  -3.59    -0.0000           9
iter: 360 23:28:39    -3.571889  +1.32  -4.67c   -0.0000           9
iter: 361 23:28:46    -3.714493  +1.37  -3.66    -0.0000          13
iter: 362 23:28:52    -3.958828  +1.37  -4.76c   -0.0000           9
iter: 363 23:28:56    -4.119248  +1.36  -4.36c   -0.0000           8
iter: 364 23:29:01    -4.156900  +1.34  -4.42c   -0.0000           9
iter: 365 23:29:06    -4.074546  +1.30  -4.75c   -0.0000           9
iter: 366 23:29:12    -3.892263  +1.25  -4.83c   -0.0000          10
iter: 367 23:29:19    -3.626493  +1.19  -4.57c   -0.0000          12
iter: 368 23:29:27    -3.301766  +1.16  -4.11c   -0.0000          14
iter: 369 23:29:37    -2.964152  +1.14  -4.15c   -0.0000          19
iter: 370 23:30:28    -2.679130  +1.35  -1.68    -0.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter: 371 23:31:31    -3.235742  +0.83  -3.66    +0.0000           8
iter: 372 23:31:36    -3.586881  +0.34  -4.83c   +0.0000           9
iter: 373 23:31:41    -3.760530  +0.11  -3.94    +0.0000           8
iter: 374 23:31:46    -3.877083  -0.06  -4.54c   -0.0000           9
iter: 375 23:31:51    -3.947413  -0.29  -3.90    -0.0000          10
iter: 376 23:31:57    -3.993181  -0.36  -4.16c   -0.0000           9
iter: 377 23:32:02    -4.034066  -0.32  -4.17c   -0.0000           9
iter: 378 23:32:07    -4.074903  -0.34  -4.16c   -0.0000           9
iter: 379 23:32:13    -4.113321  -0.44  -4.58c   -0.0000          10
iter: 380 23:32:18    -4.150580  -0.45  -4.39c   +0.0000           9
iter: 381 23:32:23    -4.192051  -0.32  -4.54c   -0.0000          10
iter: 382 23:32:29    -4.239312  -0.24  -3.74    -0.0000           9
iter: 383 23:32:34    -4.287573  -0.31  -4.95c   -0.0000          10
iter: 384 23:32:40    -4.333557  -0.36  -3.73    -0.0000          10
iter: 385 23:32:45    -4.378423  -0.25  -4.39c   -0.0000          10
iter: 386 23:32:51    -4.422130  -0.13  -5.02c   -0.0000          11
iter: 387 23:32:57    -4.462588  -0.14  -4.83c   -0.0000          11
iter: 388 23:33:05    -4.496744  -0.21  -4.75c   -0.0000          11
iter: 389 23:33:11    -4.519200  -0.15  -5.35c   -0.0000          11
iter: 390 23:33:18    -4.523995  -0.03  -4.69c   -0.0000          13
iter: 391 23:33:24    -4.513239  -0.04  -4.74c   -0.0000          11
iter: 392 23:33:29    -4.492487  -0.18  -3.86    -0.0000          10
iter: 393 23:33:36    -4.462440  -0.23  -4.10c   -0.0000          10
iter: 394 23:33:42    -4.424231  -0.14  -4.19c   -0.0000          10
iter: 395 23:33:48    -4.381882  -0.09  -4.09c   -0.0000          10
iter: 396 23:33:54    -4.337073  -0.11  -4.19c   -0.0000          10
iter: 397 23:34:00    -4.287820  -0.11  -4.61c   -0.0000          11
iter: 398 23:34:07    -4.233433  -0.00  -4.66c   -0.0000          11
iter: 399 23:34:13    -4.178268  +0.09  -4.71c   -0.0000          11
iter: 400 23:34:19    -4.128400  +0.10  -4.13c   -0.0000          11
iter: 401 23:34:25    -4.088523  +0.08  -4.22c   -0.0000          11
iter: 402 23:34:30    -4.061838  +0.10  -4.32c   -0.0000          10
iter: 403 23:34:36    -4.050134  +0.14  -4.02c   -0.0000          11
iter: 404 23:34:45    -4.057060  +0.13  -5.17c   -0.0000          12
iter: 405 23:34:51    -4.106319  +0.06  -3.92    -0.0000          12
iter: 406 23:34:58    -4.233468  +0.03  -4.68c   -0.0000          13
iter: 407 23:35:06    -4.382003  -0.04  -3.71    -0.0000          12
iter: 408 23:35:14    -4.465732  -0.27  -5.01c   -0.0000          13
iter: 409 23:35:20    -4.507784  -0.55  -4.88c   -0.0000          12
iter: 410 23:35:26    -4.532373  -0.64  -4.28c   -0.0000          11
iter: 411 23:35:33    -4.550102  -0.54  -4.65c   -0.0000          13
iter: 412 23:35:41    -4.565358  -0.48  -3.87    -0.0000          12
iter: 413 23:35:47    -4.579517  -0.49  -4.50c   -0.0000          12
iter: 414 23:35:54    -4.592830  -0.51  -4.53c   -0.0000          12
iter: 415 23:36:00    -4.605840  -0.50  -4.33c   -0.0000          12
iter: 416 23:36:08    -4.619076  -0.49  -4.65c   -0.0000          12
iter: 417 23:36:18    -4.632246  -0.51  -4.54c   -0.0000          12
iter: 418 23:36:25    -4.644148  -0.55  -4.33c   -0.0000          12
iter: 419 23:36:31    -4.653918  -0.58  -4.31c   -0.0000          12
iter: 420 23:36:39    -4.661669  -0.62  -4.68c   -0.0000          13
iter: 421 23:36:46    -4.667840  -0.67  -4.42c   -0.0000          12
iter: 422 23:36:52    -4.672543  -0.70  -4.66c   -0.0000          12
iter: 423 23:36:58    -4.675927  -0.67  -3.67    -0.0000          11
iter: 424 23:37:05    -4.678635  -0.65  -3.97    -0.0000          11
iter: 425 23:37:12    -4.681279  -0.71  -3.77    -0.0000          11
iter: 426 23:37:19    -4.683422  -0.79  -4.40c   -0.0000          12
iter: 427 23:37:28    -4.684352c -0.82  -4.56c   -0.0000          14
iter: 428 23:37:36    -4.684212c -0.81  -4.64c   -0.0000          15
iter: 429 23:37:45    -4.683582c -0.82  -3.80    -0.0000          14
iter: 430 23:37:53    -4.682696c -0.80  -4.89c   -0.0000          15
iter: 431 23:38:02    -4.681700c -0.72  -4.37c   -0.0000          15
iter: 432 23:38:10    -4.681043c -0.66  -4.84c   -0.0000          15
iter: 433 23:38:17    -4.680976c -0.67  -4.97c   -0.0000          13
iter: 434 23:38:23    -4.681210c -0.68  -3.68    -0.0000          12
iter: 435 23:38:30    -4.681583c -0.62  -3.62    -0.0000          12
iter: 436 23:38:37    -4.682816c -0.52  -3.53    -0.0000          13
iter: 437 23:38:44    -4.685991  -0.48  -4.20c   -0.0000          12
iter: 438 23:38:51    -4.691100  -0.50  -3.68    -0.0000          12
iter: 439 23:38:57    -4.696457  -0.53  -4.54c   -0.0000          11
iter: 440 23:39:04    -4.699902  -0.54  -4.61c   -0.0000          14
iter: 441 23:39:11    -4.700269c -0.55  -4.38c   -0.0000          13
iter: 442 23:39:18    -4.697239c -0.57  -4.61c   -0.0000          12
iter: 443 23:39:26    -4.691190  -0.56  -4.45c   -0.0000          12
iter: 444 23:39:33    -4.682983  -0.55  -4.67c   -0.0000          11
iter: 445 23:39:40    -4.672818  -0.54  -4.21c   -0.0000          12
iter: 446 23:39:46    -4.659978  -0.53  -4.46c   -0.0000          12
iter: 447 23:39:53    -4.643733  -0.51  -4.13c   -0.0000          12
iter: 448 23:40:00    -4.623381  -0.46  -3.54    -0.0000          12
iter: 449 23:40:07    -4.596884  -0.40  -4.87c   -0.0000          13
iter: 450 23:40:13    -4.560397  -0.30  -4.21c   -0.0000          12
iter: 451 23:40:21    -4.508853  -0.18  -4.76c   -0.0000          13
iter: 452 23:40:28    -4.436241  -0.04  -5.12c   -0.0000          13
iter: 453 23:40:35    -4.335163  +0.10  -4.77c   -0.0000          13
iter: 454 23:40:42    -4.210675  +0.23  -4.84c   -0.0000          13
iter: 455 23:40:49    -4.114854  +0.30  -4.05c   -0.0000          13
iter: 456 23:40:57    -4.077777  +0.30  -4.89c   -0.0000          15
iter: 457 23:41:07    -4.116691  +0.26  -4.17c   -0.0000          15
iter: 458 23:41:15    -4.218124  +0.23  -4.05c   -0.0000          15
iter: 459 23:41:22    -4.335581  +0.21  -4.13c   -0.0000          14
iter: 460 23:41:31    -4.417945  +0.16  -4.74c   -0.0000          15
iter: 461 23:41:38    -4.443821  +0.09  -4.11c   -0.0000          14
iter: 462 23:41:46    -4.434950  +0.07  -5.03c   -0.0000          13
iter: 463 23:41:53    -4.392633  +0.18  -4.77c   -0.0000          14
iter: 464 23:42:01    -4.306705  +0.32  -4.56c   -0.0000          14
iter: 465 23:42:09    -4.200417  +0.39  -4.06c   -0.0000          14
iter: 466 23:42:17    -4.101759  +0.38  -4.28c   -0.0000          14
iter: 467 23:42:25    -4.036013  +0.34  -4.59c   -0.0000          15
iter: 468 23:42:33    -4.020911  +0.31  -3.73    -0.0000          15
iter: 469 23:42:43    -4.059817  +0.28  -4.82c   -0.0000          16
iter: 470 23:42:52    -4.144146  +0.25  -4.58c   -0.0000          17
iter: 471 23:43:03    -4.252814  +0.26  -4.13c   -0.0000          19
iter: 472 23:43:13    -4.350295  +0.30  -3.36    -0.0000          18
iter: 473 23:43:18    -4.395425  +0.75  -1.71    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 474 23:43:28    -2.988338  +0.39  -4.08c   -0.0000          12
iter: 475 23:43:34    -3.080161  -0.23  -1.84    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 476 23:43:47    -3.331682  -0.02  -3.78    -0.0000           8
iter: 477 23:43:52    -3.477696  -0.37  -4.30c   -0.0000           9
iter: 478 23:43:57    -3.579334  -0.72  -3.83    -0.0000           9
iter: 479 23:44:02    -3.644953  -0.72  -3.43    -0.0000           9
iter: 480 23:44:08    -3.695771  -0.65  -4.61c   -0.0000          10
iter: 481 23:44:14    -3.742708  -0.71  -4.56c   -0.0000          11
iter: 482 23:44:19    -3.789590  -0.74  -3.67    +0.0000          10
iter: 483 23:44:25    -3.837796  -0.77  -3.72    -0.0000          10
iter: 484 23:44:31    -3.887706  -0.83  -4.66c   -0.0000          12
iter: 485 23:44:38    -3.939308  -0.81  -3.53    -0.0000          12
iter: 486 23:44:44    -3.992637  -0.75  -4.02c   -0.0000          12
iter: 487 23:44:51    -4.047392  -0.74  -2.59    -0.0000          12
iter: 488 23:44:57    -4.102173  -0.72  -3.87    -0.0000          12
iter: 489 23:45:05    -4.154784  -0.68  -3.85    -0.0000          13
iter: 490 23:45:10    -4.201630  -0.70  -2.98    +0.0000          10
iter: 491 23:45:15    -4.238787  -0.69  -3.11    +0.0000           9
iter: 492 23:45:21    -4.263552  -0.67  -4.24c   +0.0000          12
iter: 493 23:45:28    -4.273795  -0.70  -3.61    +0.0000          12
iter: 494 23:45:34    -4.267990  -0.69  -4.27c   +0.0000          12
iter: 495 23:45:40    -4.243634  -0.66  -2.76    +0.0000          11
iter: 496 23:45:46    -4.194996  -0.64  -3.62    +0.0000          11
iter: 497 23:45:53    -4.112022  -0.55  -4.70c   +0.0000          12
iter: 498 23:45:58    -3.992433  -0.43  -4.14c   +0.0000          10
iter: 499 23:46:05    -3.862299  -0.35  -5.06c   +0.0000          11
iter: 500 23:46:11    -3.738335  -0.31  -4.48c   +0.0000          11
iter: 501 23:46:16    -3.635985  -0.15  -3.65    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 502 23:46:23    -4.477536  -0.05  -4.04c   -0.0000           5
iter: 503 23:46:26    -4.569073  -0.39  -4.36c   +0.0000           6
iter: 504 23:46:30    -4.628253  -0.56  -3.88    +0.0000           6
iter: 505 23:46:33    -4.667787  -0.75  -4.05c   +0.0000           5
iter: 506 23:46:38    -4.696003  -0.89  -4.04c   +0.0000           9
iter: 507 23:46:41    -4.717118  -0.99  -4.41c   -0.0000           7
iter: 508 23:46:45    -4.732856  -1.12  -4.29c   +0.0000           7
iter: 509 23:46:49    -4.744293  -1.33  -3.58    +0.0000           7
iter: 510 23:46:54    -4.752385  -1.49  -3.59    +0.0000           8
iter: 511 23:46:58    -4.758325  -1.54  -3.82    -0.0000           7
iter: 512 23:47:02    -4.763029  -1.61  -4.37c   -0.0000           7
iter: 513 23:47:05    -4.766480  -1.70  -4.19c   +0.0000           6
iter: 514 23:47:08    -4.769003  -1.92  -3.99    +0.0000           6
iter: 515 23:47:12    -4.770839  -2.06  -4.27c   +0.0000           6
iter: 516 23:47:15    -4.772318c -2.14  -4.02c   +0.0000           6
iter: 517 23:47:18    -4.773523c -2.12  -3.93    +0.0000           6
iter: 518 23:47:21    -4.774602c -2.23  -4.14c   +0.0000           5
iter: 519 23:47:25    -4.775525c -2.33  -4.09c   +0.0000           6
iter: 520 23:47:28    -4.776294c -2.41  -4.29c   +0.0000           4
iter: 521 23:47:33    -4.776910c -2.38  -4.13c   -0.0000           7
iter: 522 23:47:35    -4.777424c -2.52  -5.01c   +0.0000           4
iter: 523 23:47:38    -4.777861c -2.62  -4.56c   +0.0000           6
iter: 524 23:47:41    -4.778237c -2.64  -4.36c   +0.0000           4
iter: 525 23:47:44    -4.778554c -2.69  -4.46c   +0.0000           6
iter: 526 23:47:46    -4.778819c -2.78  -2.78    +0.0000           3
iter: 527 23:47:48    -4.779058c -2.90  -4.43c   +0.0000           4
iter: 528 23:47:53    -4.779272c -2.79  -4.16c   +0.0000           6
iter: 529 23:47:56    -4.779485c -2.87  -4.27c   +0.0000           6
iter: 530 23:48:00    -4.779675c -2.79  -4.42c   +0.0000           6
iter: 531 23:48:03    -4.779865c -2.91  -4.61c   +0.0000           4
iter: 532 23:48:06    -4.780037c -2.93  -4.25c   +0.0000           6
iter: 533 23:48:09    -4.780201c -2.95  -4.74c   +0.0000           4
iter: 534 23:48:12    -4.780353c -2.98  -4.61c   +0.0000           6
iter: 535 23:48:14    -4.780494c -2.99  -2.80    +0.0000           3
iter: 536 23:48:16    -4.780633c -3.07  -3.95    +0.0000           5
iter: 537 23:48:19    -4.780764c -2.94  -3.85    +0.0000           5
iter: 538 23:48:22    -4.780913c -3.04  -2.70    +0.0000           3
iter: 539 23:48:25    -4.781058c -2.81  -3.89    +0.0000           5
iter: 540 23:48:27    -4.781223c -2.80  -2.60    +0.0000           3
iter: 541 23:48:31    -4.781402c -2.83  -4.45c   +0.0000           6
iter: 542 23:48:34    -4.781589c -2.69  -3.92    +0.0000           5
iter: 543 23:48:37    -4.781821c -2.84  -3.73    +0.0000           5
iter: 544 23:48:40    -4.782041c -2.63  -4.40c   +0.0000           6
iter: 545 23:48:42    -4.782308c -2.71  -4.32c   +0.0000           4
iter: 546 23:48:46    -4.782569c -2.63  -3.98    +0.0000           6
iter: 547 23:48:49    -4.782818c -2.57  -4.14c   +0.0000           5
iter: 548 23:48:51    -4.783083c -2.78  -3.63    -0.0000           5
iter: 549 23:48:54    -4.783295c -2.59  -3.55    -0.0000           5
iter: 550 23:48:57    -4.783517c -2.73  -4.30c   -0.0000           4
iter: 551 23:49:00    -4.783688c -2.66  -4.24c   -0.0000           6
iter: 552 23:49:03    -4.783834c -2.72  -4.57c   +0.0000           4
iter: 553 23:49:07    -4.783961c -2.88  -4.42c   +0.0000           6
iter: 554 23:49:10    -4.784047c -2.86  -5.00c   -0.0000           6
iter: 555 23:49:13    -4.784130c -3.10  -4.30c   +0.0000           6
iter: 556 23:49:17    -4.784181c -3.05  -4.34c   +0.0000           6
iter: 557 23:49:19    -4.784226c -3.25  -4.60c   +0.0000           4
iter: 558 23:49:22    -4.784257c -3.25  -4.52c   -0.0000           6
iter: 559 23:49:24    -4.784281c -3.38  -4.58c   -0.0000           4
iter: 560 23:49:27    -4.784301c -3.49  -4.09c   -0.0000           5
iter: 561 23:49:30    -4.784315c -3.53  -3.96    -0.0000           4
iter: 562 23:49:31    -4.784330c -3.59  -3.18    -0.0000           3
iter: 563 23:49:34    -4.784341c -3.56  -3.58    -0.0000           4
iter: 564 23:49:35    -4.784350c -3.66  -3.32    -0.0000           3
iter: 565 23:49:38    -4.784357c -3.73  -3.71    -0.0000           4
iter: 566 23:49:40    -4.784362c -3.95  -3.61    -0.0000           3
iter: 567 23:49:42    -4.784366c -3.98  -3.71    -0.0000           3
iter: 568 23:49:44    -4.784370c -4.18  -3.89    -0.0000           3
iter: 569 23:49:46    -4.784372c -3.95  -3.80    -0.0000           4
iter: 570 23:49:48    -4.784374c -3.96  -4.18c   -0.0000           3
iter: 571 23:49:50    -4.784374c -3.83  -3.57    -0.0000           4
iter: 572 23:49:51    -4.784372c -3.70  -4.55c   -0.0000           2
iter: 573 23:49:54    -4.784370c -3.73  -3.91    -0.0000           6
iter: 574 23:49:56    -4.784368c -4.00  -4.27c   -0.0000           2
iter: 575 23:49:59    -4.784364c -3.51  -4.45c   -0.0000           5
iter: 576 23:50:01    -4.784357c -3.23  -3.96    -0.0000           3
iter: 577 23:50:03    -4.784344c -3.22  -3.37    -0.0000           4
iter: 578 23:50:06    -4.784305c -2.74  -4.59c   -0.0000           6
iter: 579 23:50:09    -4.784163c -2.12  -4.63c   +0.0000           4
iter: 580 23:50:12    -4.783784c -1.99  -3.14    -0.0000           6
iter: 581 23:50:16    -4.782192c -1.71  -3.88    -0.0000           6
iter: 582 23:50:20    -4.764351  -0.52  -4.55c   -0.0000           7
iter: 583 23:50:23    -4.624577  +0.42  -3.95    -0.0000           5
iter: 584 23:50:26    -4.376613  +0.80  -4.27c   -0.0000           5
iter: 585 23:50:29    -4.081600  +0.99  -3.79    +0.0000           5
iter: 586 23:50:33    -3.862339  +0.88  -4.41c   +0.0000           8
iter: 587 23:50:37    -3.729604  +0.73  -4.25c   +0.0000           7
iter: 588 23:50:41    -3.632074  +0.62  -4.24c   +0.0000           6
iter: 589 23:50:44    -3.550500  +0.58  -4.07c   +0.0000           6
iter: 590 23:50:49    -3.476686  +0.60  -4.65c   +0.0000           8
iter: 591 23:50:53    -3.411456  +0.68  -4.62c   -0.0000           8
iter: 592 23:50:59    -3.390073  +0.92  -2.59    +0.0000          11
iter: 593 23:51:07    -3.542799  +1.02  -3.90    +0.0000          13
iter: 594 23:51:10    -3.799690  +0.93  -3.54    -0.0000           6
iter: 595 23:51:15    -4.039564  +0.86  -4.17c   -0.0000           7
iter: 596 23:51:19    -4.208622  +0.85  -3.44    -0.0000           7
iter: 597 23:51:27    -4.268947  +0.94  -5.14c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 598 23:51:33    -8.738591  +1.45  -5.19c   +0.0000           5
iter: 599 23:51:36   -10.693394  +1.20  -5.09c   +0.0000           6
iter: 600 23:51:41   -12.354835  +1.08  -4.71c   +0.0000           8
iter: 601 23:51:45   -13.523341  +0.94  -3.83    +0.0000           8
iter: 602 23:51:50   -14.084787  +0.68  -4.30c   +0.0000           8
iter: 603 23:51:57   -14.308171  +0.42  -5.59c   +0.0000           9
iter: 604 23:52:01   -14.414857  +0.12  -5.38c   +0.0000           7
iter: 605 23:52:05   -14.466344  -0.29  -5.04c   +0.0000           7
iter: 606 23:52:08   -14.487999  -0.71  -4.66c   +0.0000           7
iter: 607 23:52:12   -14.497475  -1.10  -5.20c   +0.0000           7
iter: 608 23:52:16   -14.502014  -1.39  -4.06c   +0.0000           6
iter: 609 23:52:19   -14.504193  -1.58  -5.48c   +0.0000           6
iter: 610 23:52:22   -14.505266c -1.83  -5.32c   +0.0000           5
iter: 611 23:52:26   -14.505802c -2.16  -5.38c   +0.0000           5
iter: 612 23:52:28   -14.506065c -2.48  -5.46c   +0.0000           4
iter: 613 23:52:30   -14.506194c -2.79  -4.97c   +0.0000           3
iter: 614 23:52:32   -14.506256c -3.17  -4.90c   +0.0000           3
iter: 615 23:52:34   -14.506283c -3.57  -4.94c   +0.0000           3
iter: 616 23:52:35   -14.506296c -3.85  -5.08c   +0.0000           3
iter: 617 23:52:37   -14.506302c -4.06  -5.36c   +0.0000           3
iter: 618 23:52:38   -14.506306c -4.34  -5.53c   +0.0000           2
iter: 619 23:52:40   -14.506307c -4.66  -5.39c   +0.0000           2
iter: 620 23:52:41   -14.506308c -4.96  -5.28c   +0.0000           3
iter: 621 23:52:42   -14.506309c -5.24  -5.28c   +0.0000           1
iter: 622 23:52:43   -14.506309c -5.56  -5.42c   +0.0000           1
iter: 623 23:52:44   -14.506309c -5.94  -5.56c   +0.0000           1
iter: 624 23:52:44   -14.506309c -6.27c -5.71c   +0.0000           1

Occupied states converged after 130 e/g evaluations
Unoccupied states are not converged.

Converged after 624 iterations.

Dipole moment: (-0.000003, 0.000000, -0.373310) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.000000)
   1 H  ( 0.000000,  0.000000, -0.000003)
   2 H  ( 0.000000,  0.000000, -0.000004)

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

Kinetic:        +17.031181
Potential:      -18.972643
External:        +0.000000
XC:             -12.915602
Entropy (-ST):   +0.000000
Local:           +0.350755
SIC:             +0.000000
--------------------------
Free energy:    -14.506309
Extrapolated:   -14.506309

Spin contamination: 0.000028 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.38404    1.00000    -25.38404    1.00000
    1    -13.21089    1.00000    -13.21088    1.00000
    2     -9.34347    1.00000     -9.34348    1.00000
    3     -7.26066    1.00000     -7.26068    1.00000
    4      0.33859    0.00000     -0.90863    0.00000
    5      0.74970    0.00000      0.27541    0.00000
    6      0.82839    0.00000      0.41455    0.00000
    7      0.92740    0.00000      0.42616    0.00000
    8      0.93896    0.00000      0.46615    0.00000
    9      1.16829    0.00000      0.73410    0.00000
   10      1.87959    0.00000      0.75760    0.00000
   11      5.33242    0.00000      0.87469    0.00000
   12     11.89385    0.00000      0.88101    0.00000
   13     28.39747    0.00000      0.94480    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.025     0.025   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.464     0.001   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:                                0.039     0.039   0.0% |
 Hartree integrate/restrict:                 0.015     0.015   0.0% |
 Poisson:                                    0.112     0.004   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.023     0.023   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.022     0.022   0.0% |
  FFT 1D:                                    0.005     0.005   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.294     0.294   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3377.118     1.009   0.0% |
 Apply hamiltonian:                          0.031     0.031   0.0% |
 Density:                                    0.021     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.017     0.017   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.002     0.002   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                3374.993    37.005   1.1% |
  Get Search Direction:                     70.309    70.309   2.1% ||
  Inner loop:                             3257.262   100.973   3.0% ||
   Energy and gradients:                   263.459    18.694   0.6% |
    Unitary gradients:                      44.826    44.826   1.3% ||
    e/g grid calculations:                 199.938    16.254   0.5% |
     Apply hamiltonian:                    183.685   183.685   5.4% |-|
   Unitary matrix:                           2.612     2.612   0.1% |
   Update Kohn-Sham energy:               2890.219     0.282   0.0% |
    Density:                               128.127     0.142   0.0% |
     Atomic density matrices:               12.840    12.840   0.4% |
     Mix:                                   94.184    94.184   2.8% ||
     Multipole moments:                      3.282     3.282   0.1% |
     Pseudo density:                        17.679    17.581   0.5% |
      Symmetrize density:                    0.098     0.098   0.0% |
    Hamiltonian:                          2761.809     6.949   0.2% |
     Atomic:                                 1.294     1.275   0.0% |
      XC Correction:                         0.019     0.019   0.0% |
     Calculate atomic Hamiltonians:          1.971     1.971   0.1% |
     Communicate:                          222.271   222.271   6.6% |--|
     Hartree integrate/restrict:            90.794    90.794   2.7% ||
     New Kinetic Energy:                    51.215    51.215   1.5% ||
     Poisson:                              591.096    20.949   0.6% |
      Communicate from 1D:                 139.557   139.557   4.1% |-|
      Communicate from 2D:                 103.890   103.890   3.1% ||
      Communicate to 1D:                   107.410   107.410   3.2% ||
      Communicate to 2D:                   123.485   123.485   3.7% ||
      FFT 1D:                               32.461    32.461   1.0% |
      FFT 2D:                               63.344    63.344   1.9% ||
     XC 3D grid:                          1784.919  1784.919  52.8% |--------------------|
     vbar:                                  11.300    11.300   0.3% |
  Orthonormalize:                           10.417     0.246   0.0% |
   calc_s_matrix:                            1.831     1.831   0.1% |
   inverse-cholesky:                         1.866     1.866   0.1% |
   projections:                              0.170     0.170   0.0% |
   rotate_psi_s:                             6.303     6.303   0.2% |
 Hamiltonian:                                0.418     0.001   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:                               0.035     0.035   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.007     0.007   0.0% |
  Poisson:                                   0.087     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.015     0.015   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.018     0.018   0.0% |
   FFT 1D:                                   0.005     0.005   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.268     0.268   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.019     0.000   0.0% |
  Orthonormalize:                            0.019     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.010     0.010   0.0% |
 Subspace diag:                              0.627     0.003   0.0% |
  calc_h_matrix:                             0.448     0.064   0.0% |
   Apply hamiltonian:                        0.385     0.385   0.0% |
  diagonalize:                               0.042     0.042   0.0% |
  rotate_psi:                                0.133     0.133   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.989     4.989   0.1% |
-------------------------------------------------------------------
Total:                                              3382.598 100.0%

Memory usage: 571.30 MiB
Date: Sun Oct 22 23:52:47 2023
