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

User:   aes38@compute-30
Date:   Fri Oct 13 14:25:25 2023
Arch:   x86_64
Pid:    793614
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fourthext/spinflip
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:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../triplet.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: TPSS

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 127.81 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 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: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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

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

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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

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

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 187.70 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 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: 4
Number of atomic orbitals: 49
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
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 14:25:50   -13.694828  -0.65  -4.11c   -0.0000           6
iter:   2 14:26:01   -13.699473  +0.17  -4.39c   -0.0000           8
iter:   3 14:26:11   -13.704605  +0.25  -4.22c   -0.0000           7
iter:   4 14:26:19   -13.711709  -0.44  -3.94    -0.0000           5
iter:   5 14:26:26   -13.712918  -0.27  -3.87    -0.0000           5
iter:   6 14:26:33   -13.713463c -0.23  -4.44c   -0.0000           5
iter:   7 14:26:41   -13.715536c -0.31  -4.26c   -0.0000           5
iter:   8 14:26:49   -13.716310c -0.50  -4.42c   -0.0000           5
iter:   9 14:26:54   -13.716424c -0.66  -3.04    -0.0000           4
iter:  10 14:27:02   -13.714998c -0.56  -4.44c   -0.0000           5
iter:  11 14:27:12   -13.713303c -0.41  -4.51c   -0.0000           5
iter:  12 14:27:18   -13.714390c -0.74  -4.02c   -0.0000           4
iter:  13 14:27:25   -13.714488c -0.87  -3.82    -0.0000           4
iter:  14 14:27:30   -13.713561c -0.87  -3.59    -0.0000           4
iter:  15 14:27:36   -13.712610c -0.78  -3.65    -0.0000           4
iter:  16 14:27:43   -13.712736c -0.96  -4.32c   -0.0000           4
iter:  17 14:27:48   -13.712941c -0.90  -3.85    -0.0000           3
iter:  18 14:27:53   -13.712115c -0.85  -4.48c   -0.0000           4
iter:  19 14:27:59   -13.711938c -1.22  -4.32c   -0.0000           4
iter:  20 14:28:06   -13.711518c -0.93  -4.18c   -0.0000           4
iter:  21 14:28:10   -13.711456c -1.29  -3.79    -0.0000           3
iter:  22 14:28:16   -13.711496c -1.48  -4.44c   -0.0000           4
iter:  23 14:28:21   -13.711386c -1.49  -3.65    -0.0000           3
iter:  24 14:28:23   -13.711215c -1.49  -4.13c   -0.0000           1
iter:  25 14:28:24   -13.711058c -1.41  -4.21c   -0.0000           1
iter:  26 14:28:26   -13.710869c -1.20  -4.19c   -0.0000           1
iter:  27 14:28:31   -13.710957c -1.46  -2.96    -0.0000           3
iter:  28 14:28:32   -13.711047c -1.75  -4.72c   -0.0000           1
iter:  29 14:28:34   -13.710991c -1.66  -4.54c   -0.0000           1
iter:  30 14:28:39   -13.710806c -1.54  -3.20    -0.0000           3
iter:  31 14:28:41   -13.710740c -1.66  -4.60c   -0.0000           1
iter:  32 14:28:42   -13.710606c -1.34  -4.29c   -0.0000           1
iter:  33 14:28:44   -13.710557c -1.49  -4.45c   -0.0000           1
iter:  34 14:28:46   -13.710615c -1.83  -4.59c   -0.0000           1
iter:  35 14:28:52   -13.710577c -1.78  -4.40c   -0.0000           4
iter:  36 14:28:53   -13.710402c -1.42  -4.30c   -0.0000           1
iter:  37 14:28:55   -13.710405c -1.81  -4.94c   -0.0000           1
iter:  38 14:29:01   -13.710407c -1.79  -4.42c   -0.0000           4
iter:  39 14:29:03   -13.710253c -1.47  -4.41c   -0.0000           1
iter:  40 14:29:05   -13.710272c -1.92  -4.93c   -0.0000           1
iter:  41 14:29:06   -13.710300c -1.98  -4.85c   -0.0000           1
iter:  42 14:29:08   -13.710216c -1.71  -4.58c   -0.0000           1
iter:  43 14:29:10   -13.710026c -1.50  -4.32c   -0.0000           1
iter:  44 14:29:12   -13.710148c -2.00  -4.79c   -0.0000           1
iter:  45 14:29:14   -13.710142c -1.97  -4.84c   -0.0000           1
iter:  46 14:29:15   -13.710060c -1.64  -4.52c   -0.0000           1
iter:  47 14:29:23   -13.710061c -2.08  -4.60c   -0.0000           4
iter:  48 14:29:25   -13.710027c -1.92  -4.81c   -0.0000           1
iter:  49 14:29:26   -13.710017c -2.16  -5.11c   -0.0000           1
iter:  50 14:29:28   -13.710003c -2.13  -4.94c   -0.0000           1
iter:  51 14:29:30   -13.710001c -2.40  -5.16c   -0.0000           1
iter:  52 14:29:32   -13.709966c -2.07  -4.76c   -0.0000           1
iter:  53 14:29:33   -13.709965c -2.24  -5.07c   -0.0000           1
iter:  54 14:29:35   -13.709963c -2.22  -4.82c   -0.0000           1
iter:  55 14:29:40   -13.709962c -2.38  -2.64    -0.0000           3
iter:  56 14:29:42   -13.709956c -2.35  -4.78c   -0.0000           1
iter:  57 14:29:43   -13.709961c -2.36  -4.87c   -0.0000           1
iter:  58 14:29:47   -13.709959c -2.48  -4.92c   -0.0000           1
iter:  59 14:29:52   -13.709941c -2.18  -2.65    -0.0000           3
iter:  60 14:29:57   -13.709791c -1.53  -2.67    -0.0000           3
iter:  61 14:29:59   -13.709906c -2.18  -4.61c   -0.0000           1
iter:  62 14:30:01   -13.709905c -2.30  -5.01c   -0.0000           1
iter:  63 14:30:02   -13.709860c -2.27  -4.54c   -0.0000           1
iter:  64 14:30:08   -13.709687c -1.68  -4.51c   -0.0000           4
iter:  65 14:30:13   -13.709609c -1.78  -2.60    -0.0000           3
iter:  66 14:30:17   -13.709528c -1.60  -2.29    -0.0000           3
iter:  67 14:30:22   -13.709494c -1.52  -2.32    -0.0000           3
iter:  68 14:30:29   -13.709233c -1.14  -4.23c   -0.0000           5
iter:  69 14:30:36   -13.708694c -0.78  -4.05c   -0.0000           5
iter:  70 14:30:44   -13.706871c -0.38  -3.93    -0.0000           5
iter:  71 14:30:54   -13.692562  +0.38  -4.37c   -0.0000           7
iter:  72 14:31:04   -13.574568  +1.24  -4.34c   -0.0000           7
iter:  73 14:31:15   -13.705373  -0.08  -4.22c   -0.0000           8
iter:  74 14:31:27   -13.669160  +0.80  -3.37    -0.0000           8
iter:  75 14:32:06   -12.157472  +2.18  -3.72    -0.0000          27
iter:  76 14:32:28    -8.688766  +2.81  -4.47c   -0.0000          15
iter:  77 14:34:48   -12.174650  +1.83  -1.62    -0.0000         101
iter:  78 14:37:37   -13.167874  +1.14  -4.04c   -0.0000          13
iter:  79 14:37:52   -13.209790  +1.21  -2.60    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  80 14:38:12   -13.721287  +0.48  -4.52c   -0.0000           6
iter:  81 14:38:21   -13.734449  +0.73  -4.61c   +0.0000           6
iter:  82 14:38:29   -13.744938  +0.63  -3.95    -0.0000           5
iter:  83 14:38:37   -13.719501  +0.80  -4.23c   -0.0000           6
iter:  84 14:38:47   -13.538422  +1.29  -3.44    +0.0000           7
iter:  85 14:39:02   -13.256831  +1.58  -3.79    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  86 14:39:48   -12.779656  +1.47  -3.80    +0.0000          26
iter:  87 14:40:14   -12.927090  +1.53  -3.46    +0.0000          18
iter:  88 14:40:29   -13.158863  +0.78  -1.82    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  89 14:40:47   -13.286469  +0.15  -4.38c   +0.0000           4
iter:  90 14:40:58   -13.130102  +1.52  -4.07c   +0.0000           7
iter:  91 14:41:10   -12.897404  +2.02  -3.70    -0.0000           8
iter:  92 14:41:22   -12.950966  +1.94  -3.49    +0.0000           8
iter:  93 14:41:36   -13.028483  +1.90  -4.12c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  94 14:41:57   -13.724017  +0.94  -4.26c   +0.0000           7
iter:  95 14:42:07   -13.770456  +1.42  -4.28c   +0.0000           7
iter:  96 14:42:18   -13.852990  +1.30  -3.74    +0.0000           8
iter:  97 14:42:31   -13.752456  +1.63  -3.93    +0.0000           9
iter:  98 14:42:44   -13.899813  +1.00  -3.62    +0.0000           9
iter:  99 14:42:56   -13.983002  +0.74  -4.72c   +0.0000           8
iter: 100 14:43:10   -13.813111  +1.54  -4.26c   +0.0000           8
iter: 101 14:43:23   -13.888613  +1.53  -3.40    +0.0000           8
iter: 102 14:43:36   -14.070824  +0.40  -4.61c   +0.0000           9
iter: 103 14:43:50   -14.091634  -0.17  -3.80    +0.0000           9
iter: 104 14:44:04   -14.094076  +0.25  -4.12c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 105 14:46:42   -12.433148  +1.87  -1.69    +0.0000         101
iter: 106 14:49:08   -12.632468  +2.05  -1.80    +0.0000         101
iter: 107 14:51:46   -13.401407  +1.13  -3.88    -0.0000           8
iter: 108 14:51:59   -13.255372  +1.54  -4.14c   +0.0000           8
iter: 109 14:52:13   -13.493499  +1.01  -3.66    -0.0000           9
iter: 110 14:52:26   -13.542893  +1.27  -3.99    -0.0000           9
iter: 111 14:52:39   -13.507688  +1.64  -4.09c   -0.0000           9
iter: 112 14:52:51   -13.671255  +0.55  -4.14c   -0.0000           9
iter: 113 14:53:06   -13.693714  +0.51  -4.82c   -0.0000          10
iter: 114 14:53:19   -13.698222  +0.47  -3.92    +0.0000           9
iter: 115 14:53:29   -13.705221  +0.08  -4.11c   -0.0000           7
iter: 116 14:53:41   -13.702594  +0.36  -3.90    -0.0000           8
iter: 117 14:53:51   -13.708424  +0.23  -4.34c   -0.0000           7
iter: 118 14:54:04   -13.712274  -0.02  -4.28c   -0.0000           9
iter: 119 14:54:19   -13.711167c +0.09  -3.69    -0.0000          10
iter: 120 14:54:33   -13.711920c +0.02  -4.13c   -0.0000          10
iter: 121 14:54:45   -13.714171c -0.08  -3.76    -0.0000           8
iter: 122 14:55:01   -13.713805c -0.03  -4.39c   -0.0000          11
iter: 123 14:55:13   -13.715211c -0.19  -4.69c   -0.0000           8
iter: 124 14:55:22   -13.715995c -0.22  -3.92    -0.0000           6
iter: 125 14:55:36   -13.714656c -0.07  -3.97    -0.0000          10
iter: 126 14:55:47   -13.714708c -0.18  -4.80c   -0.0000           7
iter: 127 14:55:55   -13.714768c -0.11  -4.36c   -0.0000           6
iter: 128 14:56:04   -13.712689c +0.03  -3.96    -0.0000           6
iter: 129 14:56:14   -13.713086c +0.00  -4.65c   -0.0000           7
iter: 130 14:56:26   -13.713544c +0.10  -4.35c   -0.0000           7
iter: 131 14:56:36   -13.711273c +0.20  -4.26c   -0.0000           7
iter: 132 14:56:51   -13.711076c +0.20  -4.32c   -0.0000          10
iter: 133 14:57:04   -13.707379c +0.34  -4.18c   -0.0000           9
iter: 134 14:57:18   -13.694990  +0.55  -4.06c   -0.0000          10
iter: 135 14:57:31   -13.677975  +0.74  -4.37c   -0.0000           9
iter: 136 14:57:44   -13.593689  +1.14  -4.55c   -0.0000           9
iter: 137 14:57:57   -13.484937  +1.38  -4.25c   -0.0000           9
iter: 138 14:58:10   -13.385532  +1.52  -4.25c   -0.0000           9
iter: 139 14:58:20   -13.378477  +1.53  -4.66c   -0.0000           7
iter: 140 14:58:32   -13.528007  +1.41  -3.97    -0.0000           7
iter: 141 14:58:52   -13.635154  +1.49  -3.81    -0.0000          13
iter: 142 14:59:13   -13.742853  +1.39  -4.04c   -0.0000          14
iter: 143 14:59:34   -13.566811  +2.05  -4.93c   -0.0000          14
iter: 144 15:00:03   -13.835384  +1.25  -3.93    -0.0000          19
iter: 145 15:00:28   -13.935521  +1.02  -4.34c   -0.0000          18
iter: 146 15:00:56   -13.956874  +1.10  -4.89c   -0.0000          18
iter: 147 15:01:18   -14.006916  +0.88  -4.28c   -0.0000          16
iter: 148 15:01:44   -13.739181  +1.87  -3.89    -0.0000          17
iter: 149 15:02:03   -14.070664  +0.14  -4.74c   -0.0000          14
iter: 150 15:02:29   -14.027293  +1.14  -4.57c   -0.0000          17
iter: 151 15:02:55   -14.089780  +0.06  -4.63c   -0.0000          17
iter: 152 15:03:19   -14.083603  +0.57  -3.63    -0.0000          16
iter: 153 15:03:42   -14.081569  +0.80  -5.52c   -0.0000          16
iter: 154 15:04:00   -14.089550  +0.70  -4.82c   -0.0000          13
iter: 155 15:04:22   -14.108886  -0.43  -3.79    -0.0000          15
iter: 156 15:04:42   -14.110363  -0.61  -4.62c   -0.0000          14
iter: 157 15:05:03   -14.110843c -0.30  -4.45c   -0.0000          13
iter: 158 15:05:27   -14.090501  +0.78  -5.33c   -0.0000          16
iter: 159 15:05:48   -14.113335  -0.83  -5.26c   -0.0000          15
iter: 160 15:06:03   -14.114067  -1.30  -5.39c   -0.0000           9
iter: 161 15:06:23   -14.113822c -0.67  -3.26    -0.0000          13
iter: 162 15:06:46   -14.110547c +0.08  -4.59c   -0.0000          16
iter: 163 15:07:08   -14.114599  -0.87  -5.02c   -0.0000          15
iter: 164 15:07:26   -14.115120  -1.24  -5.11c   -0.0000          13
iter: 165 15:07:43   -14.114975c -0.79  -4.59c   -0.0000          11
iter: 166 15:08:01   -14.108939  +0.28  -5.11c   -0.0000          13
iter: 167 15:08:21   -14.115385  -0.79  -4.44c   -0.0000          13
iter: 168 15:08:32   -14.116031  -1.68  -4.71c   -0.0000           8
iter: 169 15:08:49   -14.115802c -0.97  -4.64c   -0.0000          12
iter: 170 15:09:06   -14.115333c -0.55  -4.82c   -0.0000          12
iter: 171 15:09:31   -14.113740c -0.13  -4.75c   -0.0000          17
iter: 172 15:09:57   -14.116416c -1.69  -5.04c   -0.0000          16
iter: 173 15:10:17   -14.116506c -1.72  -4.18c   -0.0000          12
iter: 174 15:10:33   -14.116512c -1.46  -4.16c   -0.0000          11
iter: 175 15:10:52   -14.115643c -0.61  -5.01c   -0.0000          14
iter: 176 15:11:09   -14.116626c -1.94  -4.99c   -0.0000          12
iter: 177 15:11:22   -14.116685c -2.60  -4.51c   -0.0000           8
iter: 178 15:11:33   -14.116637c -1.72  -3.50    -0.0000           8
iter: 179 15:11:49   -14.116626c -1.66  -5.17c   -0.0000          11
iter: 180 15:12:02   -14.116643c -1.76  -5.06c   -0.0000           9
iter: 181 15:12:19   -14.116720c -2.55  -4.47c   -0.0000          12
iter: 182 15:12:28   -14.116725c -2.55  -3.84    -0.0000           5
iter: 183 15:12:36   -14.116712c -2.26  -5.00c   -0.0000           6
iter: 184 15:12:38   -14.116721c -2.40  -4.03c   -0.0000           1
iter: 185 15:12:45   -14.116738c -3.07  -4.29c   -0.0000           5
iter: 186 15:12:53   -14.116740c -3.20  -3.70    -0.0000           5
iter: 187 15:13:01   -14.116738c -2.95  -4.95c   -0.0000           6
iter: 188 15:13:10   -14.116739c -3.15  -4.67c   -0.0000           5
iter: 189 15:13:18   -14.116741c -3.41  -4.36c   -0.0000           5
iter: 190 15:13:25   -14.116743c -3.64  -3.70    -0.0000           5
iter: 191 15:13:34   -14.116744c -3.52  -3.73    -0.0000           5
iter: 192 15:13:41   -14.116744c -3.50  -4.08c   -0.0000           5
iter: 193 15:13:43   -14.116745c -3.87  -4.80c   -0.0000           1
iter: 194 15:13:45   -14.116745c -4.05  -4.84c   -0.0000           1
iter: 195 15:13:47   -14.116745c -4.04  -4.86c   -0.0000           1
iter: 196 15:13:48   -14.116746c -4.31  -5.03c   -0.0000           1
iter: 197 15:13:50   -14.116746c -4.36  -5.07c   -0.0000           1
iter: 198 15:13:52   -14.116746c -4.52  -5.07c   -0.0000           1
iter: 199 15:13:54   -14.116746c -4.43  -5.04c   -0.0000           1
iter: 200 15:14:01   -14.116745c -4.30  -2.70    -0.0000           5
iter: 201 15:14:03   -14.116746c -4.53  -5.19c   -0.0000           1
iter: 202 15:14:05   -14.116746c -4.55  -5.11c   -0.0000           1
iter: 203 15:14:12   -14.116746c -4.38  -4.78c   -0.0000           5
iter: 204 15:14:21   -14.116746c -4.31  -4.67c   -0.0000           5
iter: 205 15:14:28   -14.116746c -4.39  -4.85c   -0.0000           5
iter: 206 15:14:36   -14.116746c -4.29  -4.74c   -0.0000           5
iter: 207 15:14:43   -14.116745c -4.12  -4.36c   -0.0000           5
iter: 208 15:14:50   -14.116745c -4.08  -4.29c   -0.0000           5
iter: 209 15:14:59   -14.116745c -4.20  -3.97    -0.0000           5
iter: 210 15:15:00   -14.116746c -4.28  -5.14c   -0.0000           1
iter: 211 15:15:02   -14.116746c -4.59  -5.24c   -0.0000           1
iter: 212 15:15:04   -14.116746c -4.91  -5.45c   -0.0000           1
iter: 213 15:15:06   -14.116746c -4.88  -5.40c   -0.0000           1
iter: 214 15:15:08   -14.116746c -4.80  -5.37c   -0.0000           1
iter: 215 15:15:15   -14.116746c -5.14  -4.32c   -0.0000           5
iter: 216 15:15:17   -14.116746c -5.33  -5.53c   -0.0000           1
iter: 217 15:15:18   -14.116746c -4.95  -5.26c   -0.0000           1
iter: 218 15:15:26   -14.116746c -4.78  -3.79    -0.0000           5
iter: 219 15:15:33   -14.116746c -4.91  -2.94    -0.0000           5
iter: 220 15:15:35   -14.116746c -4.93  -5.29c   -0.0000           1
iter: 221 15:15:42   -14.116746c -5.12  -4.73c   -0.0000           5
iter: 222 15:15:44   -14.116746c -5.23  -5.50c   -0.0000           1
iter: 223 15:15:53   -14.116746c -5.23  -3.93    -0.0000           5
iter: 224 15:15:55   -14.116746c -5.32  -5.66c   -0.0000           1
iter: 225 15:15:56   -14.116746c -5.30  -5.65c   -0.0000           1
iter: 226 15:15:58   -14.116746c -5.08  -5.47c   -0.0000           1
iter: 227 15:16:01   -14.116746c -4.78  -4.86c   -0.0000           2
iter: 228 15:16:07   -14.116746c -4.68  -5.05c   -0.0000           4
iter: 229 15:16:09   -14.116746c -4.83  -5.45c   -0.0000           1
iter: 230 15:16:11   -14.116746c -5.15  -5.74c   -0.0000           1
iter: 231 15:16:13   -14.116746c -5.32  -5.74c   -0.0000           1
iter: 232 15:16:14   -14.116746c -5.09  -5.65c   -0.0000           1
iter: 233 15:16:19   -14.116746c -4.68  -5.01c   -0.0000           3
iter: 234 15:16:21   -14.116746c -4.77  -5.63c   -0.0000           1
iter: 235 15:16:25   -14.116746c -4.44  -4.49c   -0.0000           3
iter: 236 15:16:27   -14.116746c -4.93  -5.86c   -0.0000           1
iter: 237 15:16:29   -14.116746c -5.06  -5.62c   -0.0000           1
iter: 238 15:16:39   -14.116745c -3.99  -4.50c   -0.0000           6
iter: 239 15:16:41   -14.116746c -4.70  -5.33c   -0.0000           1
iter: 240 15:16:51   -14.116746c -4.88  -4.99c   -0.0000           7
iter: 241 15:16:58   -14.116746c -5.27  -4.82c   -0.0000           4
iter: 242 15:17:01   -14.116745c -4.21  -4.82c   -0.0000           2
iter: 243 15:17:08   -14.116745c -4.11  -4.24c   -0.0000           5
iter: 244 15:17:14   -14.116745c -4.33  -4.90c   -0.0000           4
iter: 245 15:17:22   -14.116746c -4.48  -4.45c   -0.0000           5
iter: 246 15:17:28   -14.116745c -4.23  -4.78c   -0.0000           4
iter: 247 15:17:38   -14.116744c -3.74  -3.85    -0.0000           7
iter: 248 15:17:49   -14.116745c -4.11  -4.84c   -0.0000           7
iter: 249 15:17:57   -14.116746c -4.68  -5.04c   -0.0000           6
iter: 250 15:18:03   -14.116746c -4.66  -4.84c   -0.0000           4
iter: 251 15:18:14   -14.116743c -3.63  -4.60c   -0.0000           7
iter: 252 15:18:25   -14.116746c -4.65  -4.81c   -0.0000           7
iter: 253 15:18:35   -14.116746c -4.51  -4.58c   -0.0000           7
iter: 254 15:18:36   -14.116746c -4.80  -5.34c   -0.0000           1
iter: 255 15:18:47   -14.116745c -3.91  -4.41c   -0.0000           7
iter: 256 15:18:57   -14.116745c -4.28  -4.39c   -0.0000           7
iter: 257 15:19:05   -14.116746c -4.81  -4.85c   -0.0000           6
iter: 258 15:19:18   -14.116745c -3.48  -4.27c   -0.0000           9
iter: 259 15:19:25   -14.116746c -4.47  -4.13c   -0.0000           5
iter: 260 15:19:39   -14.116733c -2.52  -5.01c   -0.0000          10
iter: 261 15:19:52   -14.116746c -4.07  -4.59c   -0.0000           9
iter: 262 15:20:02   -14.116746c -4.94  -4.79c   -0.0000           6
iter: 263 15:20:23   -14.111644  +0.08  -4.34c   -0.0000          15
iter: 264 15:20:44   -14.116745  -3.73  -3.53    -0.0000          15
iter: 265 15:20:54   -14.116746  -5.56  -5.05c   -0.0000           7
iter: 266 15:21:00   -14.116746c -5.31  -4.85c   -0.0000           4
iter: 267 15:21:23   -13.886400  +1.63  -4.50c   -0.0000          16
iter: 268 15:21:50   -13.180908  +2.13  -4.76c   -0.0000          17
iter: 269 15:22:05   -12.281423  +2.18  -1.54    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 270 15:22:31   -10.694544  +2.60  -4.33c   -0.0000          14
iter: 271 15:23:22   -12.139989  +1.90  -3.91    -0.0000          36
iter: 272 15:24:34   -12.161242  +1.65  -3.23    -0.0000          49
iter: 273 15:26:58   -12.405807  +1.80  -1.80    -0.0000         101
iter: 274 15:28:30   -11.629483  +2.11  -2.09    -0.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter: 275 15:28:56   -11.394726  +2.45  -4.31c   -0.0000          14
iter: 276 15:29:11   -11.963742  +1.78  -1.68    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 277 15:29:42   -12.316423  +0.93  -1.77    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 278 15:32:28   -12.447066  +0.38  -2.89    +0.0000          12
iter: 279 15:32:56   -12.366183  +1.06  -1.69    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 280 15:33:12   -12.099456  +1.95  -0.76    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 281 15:33:28   -12.309141  +1.42  -0.80    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 282 15:33:44   -11.858135  +2.19  -0.77    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 283 15:34:17   -12.441519  +0.44  -3.67    -0.0000           9
iter: 284 15:34:41   -10.088738  +2.66  -4.09c   -0.0000          17
iter: 285 15:34:56   -10.107136  +2.62  -2.21    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 286 15:35:32   -12.522884  +0.54  -3.46    -0.0000           8
iter: 287 15:35:42   -12.489923  +1.18  -3.88    -0.0000           7
iter: 288 15:35:59   -12.458880  +1.32  -4.15c   -0.0000          12
iter: 289 15:37:39   -12.421170  +1.31  -1.68    -0.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 290 15:38:03   -12.661860  +1.63  -2.98    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 291 15:38:23   -12.466952  +1.97  -0.83    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 292 15:38:55   -12.708160  +0.80  -3.95    -0.0000          12
iter: 293 15:39:05   -12.767198  +0.53  -3.43    -0.0000           6
iter: 294 15:39:20   -12.502870  +1.39  -3.16    -0.0000          10
iter: 295 15:39:36   -12.702839  +1.04  -5.29c   +0.0000          10
iter: 296 15:39:52   -12.688870  +0.99  -4.39c   +0.0000          11
iter: 297 15:40:10   -12.708481  +1.01  -6.25c   -0.0000          12
iter: 298 15:40:30   -12.851085  +0.48  -5.37c   -0.0000          14
iter: 299 15:40:50   -12.894437  +0.44  -4.77c   +0.0000          14
iter: 300 15:41:29   -12.887156  +0.93  -4.95c   +0.0000          26
iter: 301 15:43:50   -12.944818  +1.16  -1.74    +0.0000         101
iter: 302 15:44:22    -6.285579  +2.75  -1.82    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 303 15:44:48   -12.754119  +1.64  -4.42c   +0.0000          10
iter: 304 15:45:17   -12.772089  +1.98  -2.95    -0.0000          20
iter: 305 15:45:37   -13.121389  +1.03  -4.06c   -0.0000          14
iter: 306 15:46:15   -13.129506  +1.46  -4.67c   -0.0000          26
iter: 307 15:46:38   -11.573389  +2.60  -4.87c   +0.0000          16
iter: 308 15:47:21   -12.605262  +2.28  -1.71    +0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 309 15:47:44   -13.416529  +1.37  -1.72    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 310 15:48:16   -13.358210  +0.80  -4.79c   -0.0000          13
iter: 311 15:48:30   -13.368695  +1.16  -5.06c   -0.0000          10
iter: 312 15:48:44    -9.765913  +3.01  -1.65    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 313 15:49:02   -13.376499  +1.31  -4.38c   -0.0000           8
iter: 314 15:49:13   -13.507944  +0.83  -5.21c   -0.0000           8
iter: 315 15:49:25   -13.530669  +1.10  -4.78c   -0.0000           7
iter: 316 15:49:40   -13.524045  +1.61  -4.81c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 317 15:50:05   -12.963407  +2.18  -3.95    -0.0000          12
iter: 318 15:50:22   -13.431167  +1.00  -3.50    -0.0000          12
iter: 319 15:50:42   -13.479686  +1.17  -3.94    -0.0000          14
iter: 320 15:53:05   -13.532361  +0.70  -3.06    -0.0000         101
iter: 321 15:54:01   -13.568693  +0.48  -3.78    -0.0000          39
iter: 322 15:54:58   -13.602335  +0.49  -4.42c   -0.0000          40
iter: 323 15:55:43   -13.580367  +0.95  -5.12c   -0.0000          32
iter: 324 15:56:28   -13.647876  +0.64  -3.13    -0.0000          31
iter: 325 15:58:19   -13.663171  +1.26  -1.64    +0.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter: 326 15:58:46   -13.727367  +0.74  -4.82c   -0.0000           9
iter: 327 15:58:59   -13.737425  +1.07  -5.80c   -0.0000           8
iter: 328 15:59:15   -13.429553  +1.82  -1.87    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 329 15:59:36   -13.424147  +1.55  -4.77c   +0.0000           7
iter: 330 15:59:56   -13.534946  +1.27  -3.96    +0.0000          12
iter: 331 16:00:10   -13.542917  +1.19  -4.24c   +0.0000          10
iter: 332 16:00:28   -13.565060  +1.42  -4.22c   +0.0000          11
iter: 333 16:00:45   -13.518068  +1.50  -4.28c   +0.0000          12
iter: 334 16:01:01   -13.634461  +0.73  -3.58    +0.0000          11
iter: 335 16:01:15   -13.602898  +1.29  -4.13c   +0.0000          10
iter: 336 16:01:35   -13.654755  +0.57  -4.83c   +0.0000          14
iter: 337 16:01:53   -13.579527  +1.42  -5.07c   +0.0000          13
iter: 338 16:02:11   -13.671347  +0.62  -5.08c   -0.0000          11
iter: 339 16:02:32   -13.684119  +0.45  -3.51    -0.0000          15
iter: 340 16:02:52   -13.676526  +0.70  -4.37c   +0.0000          14
iter: 341 16:03:10   -13.681634  +0.63  -4.08c   +0.0000          13
iter: 342 16:03:32   -13.694914  +0.51  -4.73c   -0.0000          15
iter: 343 16:03:54   -13.708876  +0.74  -4.41c   +0.0000          16
iter: 344 16:06:22   -13.172531  +1.89  -2.27    +0.0000         101
iter: 345 16:07:04   -13.609373  +1.47  -2.96    +0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 346 16:07:31   -13.611360  +1.20  -4.85c   -0.0000          13
iter: 347 16:07:49   -13.687369  +0.47  -5.47c   -0.0000          11
iter: 348 16:08:06   -13.684484  +0.66  -5.14c   -0.0000          12
iter: 349 16:08:20   -13.691127  +0.59  -5.20c   -0.0000          10
iter: 350 16:08:37   -13.702508  +0.24  -3.69    -0.0000          12
iter: 351 16:08:57   -13.678153  +1.02  -4.52c   -0.0000          13
iter: 352 16:09:18   -13.680263  +0.63  -4.19c   -0.0000          15
iter: 353 16:09:34   -13.703537  +0.23  -4.37c   -0.0000          11
iter: 354 16:09:47   -13.704189  +0.28  -4.06c   -0.0000           9
iter: 355 16:10:04   -13.712504  -0.34  -4.35c   -0.0000          11
iter: 356 16:10:16   -13.678846  +0.91  -3.58    -0.0000           9
iter: 357 16:10:33   -13.703286  +0.30  -5.42c   -0.0000          10
iter: 358 16:10:48   -13.707464  +0.19  -4.20c   -0.0000          11
iter: 359 16:11:02   -13.713723  -0.46  -4.04c   -0.0000          10
iter: 360 16:11:19   -13.714128  -0.22  -4.00    -0.0000          11
iter: 361 16:11:34   -13.712408c +0.01  -4.24c   -0.0000          10
iter: 362 16:11:49   -13.713295c -0.20  -4.20c   -0.0000          11
iter: 363 16:12:10   -13.707451  +0.11  -4.22c   -0.0000          15
iter: 364 16:12:29   -13.712797  -0.28  -4.53c   -0.0000          13
iter: 365 16:12:46   -13.713807  -0.49  -3.34    -0.0000          12
iter: 366 16:13:07   -13.711758c +0.07  -4.17c   -0.0000          15
iter: 367 16:13:19   -13.707550  +0.00  -3.41    -0.0000           9
iter: 368 16:13:35   -13.709640  +0.01  -3.79    -0.0000          11
iter: 369 16:13:56   -13.705846c +0.26  -4.51c   -0.0000          15
iter: 370 16:14:19   -13.711097  -0.15  -5.76c   -0.0000          16
iter: 371 16:14:36   -13.709875  +0.20  -4.79c   -0.0000          12
iter: 372 16:14:53   -13.712969c -0.25  -4.94c   -0.0000          12
iter: 373 16:15:14   -13.710183c +0.12  -3.61    -0.0000          14
iter: 374 16:15:30   -13.712943c -0.33  -5.24c   -0.0000          11
iter: 375 16:15:51   -13.712690c -0.08  -5.16c   -0.0000          14
iter: 376 16:16:06   -13.713458c -0.66  -4.47c   -0.0000          10
iter: 377 16:16:32   -13.712509c -0.28  -4.91c   -0.0000          16
iter: 378 16:16:48   -13.713189c -0.67  -4.93c   -0.0000          10
iter: 379 16:17:06   -13.713259c -0.63  -5.17c   -0.0000          13
iter: 380 16:17:18   -13.713212c -1.16  -3.83    -0.0000           8
iter: 381 16:17:35   -13.712334c -0.55  -3.65    -0.0000          12
iter: 382 16:17:39   -13.711947c -0.50  -4.30c   -0.0000           3
iter: 383 16:17:55   -13.702937  +0.05  -4.60c   -0.0000          11
iter: 384 16:18:10   -13.709992  -0.19  -3.80    -0.0000           9
iter: 385 16:18:21   -13.712006  -0.49  -4.58c   -0.0000           7
iter: 386 16:18:31   -13.712066c -0.77  -5.12c   -0.0000           7
iter: 387 16:18:41   -13.711551c -0.57  -4.39c   -0.0000           7
iter: 388 16:18:57   -13.711170c -0.54  -4.58c   -0.0000          11
iter: 389 16:19:07   -13.710930c -0.56  -4.75c   -0.0000           7
iter: 390 16:19:17   -13.711329c -0.53  -4.23c   -0.0000           7
iter: 391 16:19:33   -13.712208c -0.71  -4.53c   -0.0000          11
iter: 392 16:19:48   -13.712510c -0.82  -4.62c   -0.0000          11
iter: 393 16:20:02   -13.712188c -0.87  -2.92    -0.0000           9
iter: 394 16:20:18   -13.711142c -0.67  -4.42c   -0.0000          11
iter: 395 16:20:28   -13.710638c -0.80  -3.31    -0.0000           7
iter: 396 16:20:39   -13.710766c -0.93  -3.85    -0.0000           6
iter: 397 16:20:49   -13.710997c -1.02  -4.05c   -0.0000           6
iter: 398 16:20:59   -13.711130c -1.09  -5.10c   -0.0000           7
iter: 399 16:21:15   -13.711146c -1.24  -5.00c   -0.0000          11
iter: 400 16:21:29   -13.711327c -1.38  -4.50c   -0.0000          10
iter: 401 16:21:42   -13.711206c -1.23  -4.11c   -0.0000           9
iter: 402 16:21:57   -13.711255c -1.45  -5.46c   -0.0000          11
iter: 403 16:22:06   -13.711280c -1.73  -4.68c   -0.0000           6
iter: 404 16:22:22   -13.711107c -1.59  -4.72c   -0.0000          10
iter: 405 16:22:36   -13.711100c -1.76  -4.15c   -0.0000           9
iter: 406 16:22:44   -13.711100c -1.91  -3.81    -0.0000           5
iter: 407 16:22:52   -13.710978c -1.77  -4.40c   -0.0000           6
iter: 408 16:23:10   -13.711050c -1.86  -5.43c   -0.0000          13
iter: 409 16:23:25   -13.711001c -1.57  -3.89    -0.0000          10
iter: 410 16:23:40   -13.710988c -2.10  -4.42c   -0.0000          11
iter: 411 16:23:49   -13.710969c -2.26  -5.08c   -0.0000           6
iter: 412 16:23:59   -13.710981c -1.87  -4.73c   -0.0000           7
iter: 413 16:24:05   -13.710952c -1.79  -4.27c   -0.0000           4
iter: 414 16:24:20   -13.710802c -1.66  -4.77c   -0.0000          11
iter: 415 16:24:36   -13.710902c -2.17  -4.82c   -0.0000          11
iter: 416 16:24:43   -13.710912c -2.54  -3.71    -0.0000           5
iter: 417 16:25:00   -13.710957c -1.65  -4.64c   -0.0000          11
iter: 418 16:25:07   -13.710920c -2.02  -3.66    -0.0000           5
iter: 419 16:25:17   -13.710778c -1.63  -4.26c   -0.0000           7
iter: 420 16:25:31   -13.710819c -2.23  -3.68    -0.0000          10
iter: 421 16:25:39   -13.710826c -2.38  -3.75    -0.0000           5
iter: 422 16:25:54   -13.710875c -2.11  -5.27c   -0.0000          11
iter: 423 16:26:03   -13.710853c -2.30  -4.30c   -0.0000           6
iter: 424 16:26:22   -13.710792c -2.17  -4.26c   -0.0000          12
iter: 425 16:26:33   -13.710801c -2.53  -3.45    -0.0000           8
iter: 426 16:26:38   -13.710804c -2.70  -4.80c   -0.0000           3
iter: 427 16:26:55   -13.710876c -1.37  -4.43c   -0.0000          11
iter: 428 16:27:11   -13.710833c -2.57  -4.46c   -0.0000          11
iter: 429 16:27:20   -13.710802c -3.01  -4.86c   -0.0000           6
iter: 430 16:27:27   -13.710803c -2.86  -4.23c   -0.0000           5
iter: 431 16:27:42   -13.710735c -2.04  -4.32c   -0.0000          11
iter: 432 16:27:50   -13.710761c -2.31  -3.59    -0.0000           5
iter: 433 16:28:05   -13.710829c -2.03  -3.79    -0.0000          11
iter: 434 16:28:10   -13.710845c -2.09  -5.13c   -0.0000           3
iter: 435 16:28:23   -13.710804c -1.78  -4.00    -0.0000           9
iter: 436 16:28:33   -13.710802c -2.43  -4.91c   -0.0000           7
iter: 437 16:28:46   -13.710877c -1.86  -3.30    -0.0000           9
iter: 438 16:29:01   -13.710826c -2.84  -5.02c   -0.0000          10
iter: 439 16:29:08   -13.710819c -3.02  -3.52    -0.0000           5
iter: 440 16:29:13   -13.710810c -3.02  -5.05c   -0.0000           3
iter: 441 16:29:22   -13.710771c -2.36  -4.36c   -0.0000           6
iter: 442 16:29:31   -13.710798c -2.63  -5.39c   -0.0000           6
iter: 443 16:29:40   -13.710839c -2.58  -3.25    -0.0000           6
iter: 444 16:29:47   -13.710821c -2.70  -4.27c   -0.0000           5
iter: 445 16:30:04   -13.710771c -2.40  -4.12c   -0.0000          11
iter: 446 16:30:15   -13.710790c -2.70  -5.36c   -0.0000           7
iter: 447 16:30:19   -13.710795c -2.82  -5.17c   -0.0000           3
iter: 448 16:30:35   -13.710826c -1.99  -3.14    -0.0000          11
iter: 449 16:30:39   -13.710849c -2.24  -4.62c   -0.0000           3
iter: 450 16:30:56   -13.710703c -0.76  -3.80    -0.0000          12
iter: 451 16:31:12   -13.710779c -1.99  -4.79c   -0.0000          11
iter: 452 16:31:29   -13.710849c -1.87  -4.54c   -0.0000          12
iter: 453 16:31:38   -13.710799c -3.06  -3.55    -0.0000           6
iter: 454 16:31:42   -13.710803c -3.18  -5.05c   -0.0000           3
iter: 455 16:31:47   -13.710812c -2.85  -4.51c   -0.0000           3
iter: 456 16:32:00   -13.710805c -2.51  -4.44c   -0.0000           9
iter: 457 16:32:04   -13.710767c -1.63  -4.49c   -0.0000           3
iter: 458 16:32:09   -13.710814c -2.34  -4.83c   -0.0000           3
iter: 459 16:32:20   -13.710817c -2.96  -2.75    -0.0000           8
iter: 460 16:32:23   -13.710815c -3.07  -4.95c   -0.0000           2
iter: 461 16:32:39   -13.710863c -2.08  -4.18c   -0.0000          11
iter: 462 16:32:49   -13.710820c -3.38  -4.29c   -0.0000           7
iter: 463 16:32:55   -13.710825c -3.42  -3.80    -0.0000           4
iter: 464 16:32:59   -13.710821c -3.62  -4.86c   -0.0000           3
iter: 465 16:33:08   -13.710790c -2.49  -4.05c   -0.0000           6
iter: 466 16:33:17   -13.710804c -3.16  -3.96    -0.0000           6
iter: 467 16:33:25   -13.710816c -3.51  -4.41c   -0.0000           6
iter: 468 16:33:38   -13.710822c -3.13  -3.66    -0.0000           9
iter: 469 16:33:43   -13.710821c -3.24  -5.02c   -0.0000           3
iter: 470 16:34:00   -13.710787c -1.41  -4.51c   -0.0000          12
iter: 471 16:34:14   -13.710804c -3.36  -4.11c   -0.0000          10
iter: 472 16:34:18   -13.710806c -3.44  -5.02c   -0.0000           3
iter: 473 16:34:35   -13.710929c -1.50  -4.27c   -0.0000          12
iter: 474 16:34:51   -13.710823c -3.26  -4.08c   -0.0000          10
iter: 475 16:35:05   -13.710802c -3.67  -4.13c   -0.0000           8
iter: 476 16:35:13   -13.710807c -3.90  -5.31c   -0.0000           6
iter: 477 16:35:18   -13.710807c -4.04  -4.73c   -0.0000           3
iter: 478 16:35:36   -13.710858c -2.07  -4.22c   -0.0000          13
iter: 479 16:35:46   -13.710825c -3.01  -4.30c   -0.0000           7
iter: 480 16:35:55   -13.710802c -3.32  -4.36c   -0.0000           6
iter: 481 16:36:09   -13.710793c -2.54  -4.31c   -0.0000          10
iter: 482 16:36:25   -13.710799c -3.45  -4.45c   -0.0000          11
iter: 483 16:36:29   -13.710799c -3.54  -5.12c   -0.0000           3
iter: 484 16:36:48   -13.710924c -1.33  -4.06c   -0.0000          12
iter: 485 16:37:03   -13.710818c -3.19  -4.08c   -0.0000          10
iter: 486 16:37:15   -13.710795c -3.50  -4.97c   -0.0000           8
iter: 487 16:37:19   -13.710797c -3.54  -5.23c   -0.0000           3
iter: 488 16:37:35   -13.710901c -1.42  -2.98    -0.0000          11
iter: 489 16:37:52   -13.710814c -3.28  -4.84c   -0.0000          12
iter: 490 16:38:00   -13.710793c -3.58  -4.24c   -0.0000           6
iter: 491 16:38:08   -13.710796c -3.81  -4.26c   -0.0000           5
iter: 492 16:38:25   -13.710823c -2.51  -3.95    -0.0000          12
iter: 493 16:38:30   -13.710831c -2.62  -4.64c   -0.0000           3
iter: 494 16:38:52   -13.710561c -0.68  -4.60c   -0.0000          14
iter: 495 16:39:08   -13.710806c -2.03  -3.83    -0.0000          11
iter: 496 16:39:26   -13.710826c -1.57  -5.21c   -0.0000          13
iter: 497 16:39:36   -13.710818c -2.92  -3.85    -0.0000           7
iter: 498 16:39:50   -13.710780c -2.82  -4.47c   -0.0000          10
iter: 499 16:40:03   -13.710791c -3.53  -3.09    -0.0000           8
iter: 500 16:40:06   -13.710793c -3.66  -4.88c   -0.0000           2
iter: 501 16:40:20   -13.710891c -1.67  -4.50c   -0.0000          10
iter: 502 16:40:33   -13.710809c -3.48  -3.99    -0.0000           9
iter: 503 16:40:40   -13.710803c -3.86  -4.58c   -0.0000           5
iter: 504 16:40:49   -13.710788c -3.38  -3.98    -0.0000           6
iter: 505 16:40:59   -13.710794c -3.64  -5.39c   -0.0000           7
iter: 506 16:41:15   -13.710830c -2.54  -4.30c   -0.0000          10
iter: 507 16:41:25   -13.710801c -3.76  -3.91    -0.0000           7
iter: 508 16:41:31   -13.710804c -4.06  -3.85    -0.0000           4
iter: 509 16:41:47   -13.710774c -2.49  -4.17c   -0.0000          10
iter: 510 16:42:01   -13.710793c -3.53  -4.35c   -0.0000          10
iter: 511 16:42:05   -13.710794c -3.61  -5.29c   -0.0000           3
iter: 512 16:42:18   -13.710940c -1.43  -4.19c   -0.0000           9
iter: 513 16:42:31   -13.710805c -3.46  -4.18c   -0.0000           9
iter: 514 16:42:41   -13.710809c -3.51  -4.15c   -0.0000           7
iter: 515 16:42:55   -13.710768c -2.49  -3.72    -0.0000          10
iter: 516 16:43:04   -13.710789c -2.97  -5.25c   -0.0000           6
iter: 517 16:43:19   -13.710819c -2.75  -3.89    -0.0000          11
iter: 518 16:43:26   -13.710819c -2.83  -4.81c   -0.0000           3
iter: 519 16:43:41   -13.710696c -0.79  -6.07c   -0.0000          11
iter: 520 16:43:55   -13.710800c -2.42  -4.42c   -0.0000           9
iter: 521 16:44:09   -13.710807c -2.27  -3.33    -0.0000          10
iter: 522 16:44:22   -13.710801c -4.02  -3.44    -0.0000           9
iter: 523 16:44:26   -13.710802c -4.22  -5.18c   -0.0000           3
iter: 524 16:44:42   -13.710786c -2.09  -3.38    -0.0000          11
iter: 525 16:44:59   -13.710796c -3.97  -4.58c   -0.0000          11
iter: 526 16:45:03   -13.710796c -4.08  -5.38c   -0.0000           3
iter: 527 16:45:20   -13.710872c -1.84  -4.36c   -0.0000          11
iter: 528 16:45:37   -13.710804c -3.88  -4.72c   -0.0000          12
iter: 529 16:45:51   -13.710795c -4.29  -4.23c   -0.0000          10
iter: 530 16:45:54   -13.710795c -4.32  -6.25c   -0.0000           1
iter: 531 16:46:09   -13.710855c -2.03  -4.37c   -0.0000          10
iter: 532 16:46:23   -13.710803c -3.78  -4.55c   -0.0000          10
iter: 533 16:46:25   -13.710801c -3.91  -6.05c   -0.0000           1
iter: 534 16:46:32   -13.710733c -2.17  -4.02c   -0.0000           5
iter: 535 16:46:41   -13.710780c -3.54  -5.02c   -0.0000           6
iter: 536 16:46:49   -13.710788c -4.25  -4.58c   -0.0000           6
iter: 537 16:46:58   -13.710795c -3.49  -3.79    -0.0000           6
iter: 538 16:47:02   -13.710794c -3.58  -5.55c   -0.0000           3
iter: 539 16:47:18   -13.710666c -1.25  -4.80c   -0.0000          11
iter: 540 16:47:35   -13.710773c -3.68  -5.64c   -0.0000          12
iter: 541 16:47:38   -13.710774c -3.81  -5.42c   -0.0000           2
iter: 542 16:47:54   -13.710852c -1.95  -4.98c   -0.0000          11
iter: 543 16:48:03   -13.710808c -2.57  -4.90c   -0.0000           6
iter: 544 16:48:17   -13.710761c -1.92  -4.51c   -0.0000          10
iter: 545 16:48:31   -13.710769c -2.92  -4.01c   -0.0000          10
iter: 546 16:48:41   -13.710772c -3.94  -4.17c   -0.0000           7
iter: 547 16:48:48   -13.710784c -3.77  -4.40c   -0.0000           5
iter: 548 16:48:51   -13.710784c -3.88  -5.09c   -0.0000           2
iter: 549 16:49:08   -13.710710c -1.99  -3.97    -0.0000          11
iter: 550 16:49:24   -13.710778c -3.80  -4.90c   -0.0000          11
iter: 551 16:49:28   -13.710779c -4.04  -5.02c   -0.0000           3
iter: 552 16:49:44   -13.710781c -2.15  -3.87    -0.0000          11
iter: 553 16:50:00   -13.710776c -4.14  -4.15c   -0.0000          11
iter: 554 16:50:05   -13.710776c -4.36  -5.20c   -0.0000           3
iter: 555 16:50:19   -13.710805c -2.42  -3.35    -0.0000          10
iter: 556 16:50:33   -13.710780c -4.20  -4.11c   -0.0000          10
iter: 557 16:50:38   -13.710780c -4.37  -5.37c   -0.0000           3
iter: 558 16:50:52   -13.710755c -2.09  -3.10    -0.0000          10
iter: 559 16:51:08   -13.710774c -4.29  -3.79    -0.0000          10
iter: 560 16:51:12   -13.710775c -4.28  -5.34c   -0.0000           3
iter: 561 16:51:28   -13.710846c -2.00  -3.37    -0.0000          11
iter: 562 16:51:42   -13.710783c -4.02  -3.99    -0.0000          10
iter: 563 16:51:54   -13.710776c -4.83  -5.58c   -0.0000           8
iter: 564 16:51:55   -13.710776c -4.74  -6.57c   -0.0000           1
iter: 565 16:52:04   -13.710831c -2.16  -4.37c   -0.0000           6
iter: 566 16:52:13   -13.710792c -3.46  -4.06c   -0.0000           5
iter: 567 16:52:20   -13.710768c -3.62  -3.84    -0.0000           5
iter: 568 16:52:29   -13.710779c -3.99  -4.48c   -0.0000           6
iter: 569 16:52:43   -13.710805c -2.92  -5.26c   -0.0000          10
iter: 570 16:52:51   -13.710791c -3.51  -4.54c   -0.0000           6
iter: 571 16:53:00   -13.710772c -3.29  -4.70c   -0.0000           6
iter: 572 16:53:03   -13.710775c -3.28  -5.13c   -0.0000           2
iter: 573 16:53:21   -13.710896c -1.17  -4.73c   -0.0000          12
iter: 574 16:53:38   -13.710796c -3.16  -4.52c   -0.0000          12
iter: 575 16:53:48   -13.710776c -3.75  -4.64c   -0.0000           7
iter: 576 16:53:54   -13.710780c -3.84  -3.96    -0.0000           4
iter: 577 16:53:59   -13.710775c -3.26  -5.31c   -0.0000           3
iter: 578 16:54:03   -13.710773c -3.12  -4.81c   -0.0000           3
iter: 579 16:54:06   -13.710770c -3.53  -5.09c   -0.0000           2
iter: 580 16:54:11   -13.710771c -3.77  -5.45c   -0.0000           3
iter: 581 16:54:14   -13.710777c -4.04  -5.20c   -0.0000           2
iter: 582 16:54:19   -13.710782c -3.90  -5.22c   -0.0000           3
iter: 583 16:54:23   -13.710784c -3.78  -5.51c   -0.0000           3
iter: 584 16:54:28   -13.710783c -3.73  -5.71c   -0.0000           3
iter: 585 16:54:31   -13.710782c -4.05  -5.80c   -0.0000           2
iter: 586 16:54:35   -13.710782c -4.15  -5.76c   -0.0000           3
iter: 587 16:54:40   -13.710783c -4.07  -5.73c   -0.0000           3
iter: 588 16:54:44   -13.710785c -4.11  -5.61c   -0.0000           3
iter: 589 16:54:46   -13.710785c -4.13  -5.62c   -0.0000           1
iter: 590 16:54:48   -13.710784c -4.15  -5.59c   -0.0000           1
iter: 591 16:54:52   -13.710782c -4.22  -5.73c   -0.0000           3
iter: 592 16:54:58   -13.710781c -4.39  -5.96c   -0.0000           3
iter: 593 16:55:01   -13.710782c -4.73  -6.20c   -0.0000           2
iter: 594 16:55:06   -13.710784c -4.43  -6.47c   -0.0000           3
iter: 595 16:55:10   -13.710786c -4.42  -6.24c   -0.0000           3
iter: 596 16:55:12   -13.710786c -4.71  -6.51c   -0.0000           1
iter: 597 16:55:16   -13.710785c -4.76  -6.15c   -0.0000           3
iter: 598 16:55:21   -13.710785c -4.97  -6.09c   -0.0000           3
iter: 599 16:55:25   -13.710785c -4.66  -6.10c   -0.0000           3
iter: 600 16:55:30   -13.710785c -4.35  -5.91c   -0.0000           3
iter: 601 16:55:35   -13.710785c -4.46  -5.99c   -0.0000           3
iter: 602 16:55:39   -13.710785c -4.59  -5.84c   -0.0000           3
iter: 603 16:55:44   -13.710785c -4.59  -5.80c   -0.0000           3
iter: 604 16:55:48   -13.710784c -4.35  -5.70c   -0.0000           3
iter: 605 16:55:51   -13.710785c -4.67  -5.73c   -0.0000           2
iter: 606 16:55:56   -13.710785c -4.56  -5.87c   -0.0000           3
iter: 607 16:56:00   -13.710786c -4.56  -6.07c   -0.0000           3
iter: 608 16:56:05   -13.710786c -4.54  -6.23c   -0.0000           3
iter: 609 16:56:07   -13.710786c -4.76  -6.43c   -0.0000           1
iter: 610 16:56:10   -13.710786c -4.60  -5.97c   -0.0000           2
iter: 611 16:56:14   -13.710787c -4.41  -6.33c   -0.0000           3
iter: 612 16:56:16   -13.710787c -4.34  -6.66c   -0.0000           1
iter: 613 16:56:21   -13.710787c -4.05  -5.83c   -0.0000           3
iter: 614 16:56:22   -13.710787c -4.76  -6.36c   -0.0000           1
iter: 615 16:56:26   -13.710788c -4.69  -6.54c   -0.0000           2
iter: 616 16:56:30   -13.710788c -4.26  -6.10c   -0.0000           3
iter: 617 16:56:32   -13.710788c -4.77  -6.69c   -0.0000           1
iter: 618 16:56:36   -13.710788c -5.03  -6.19c   -0.0000           3
iter: 619 16:56:40   -13.710788c -5.15  -6.46c   -0.0000           2
iter: 620 16:56:44   -13.710789c -4.72  -5.85c   -0.0000           3
iter: 621 16:56:49   -13.710789c -4.66  -6.22c   -0.0000           3
iter: 622 16:56:52   -13.710789c -4.72  -5.84c   -0.0000           2
iter: 623 16:56:56   -13.710790c -5.27  -6.13c   -0.0000           3
iter: 624 16:57:02   -13.710790c -5.04  -6.17c   -0.0000           3
iter: 625 16:57:06   -13.710790c -4.99  -6.20c   -0.0000           3
iter: 626 16:57:08   -13.710790c -5.19  -6.60c   -0.0000           1
iter: 627 16:57:11   -13.710790c -4.82  -6.34c   -0.0000           2
iter: 628 16:57:13   -13.710790c -4.99  -6.67c   -0.0000           1
iter: 629 16:57:16   -13.710790c -4.70  -5.92c   -0.0000           2
iter: 630 16:57:21   -13.710790c -4.90  -6.49c   -0.0000           3
iter: 631 16:57:25   -13.710790c -4.52  -6.02c   -0.0000           3
iter: 632 16:57:30   -13.710789c -4.63  -6.07c   -0.0000           3
iter: 633 16:57:34   -13.710789c -4.78  -6.37c   -0.0000           3
iter: 634 16:57:39   -13.710789c -4.54  -6.07c   -0.0000           3
iter: 635 16:57:43   -13.710788c -4.78  -5.97c   -0.0000           3
iter: 636 16:57:48   -13.710788c -4.95  -5.81c   -0.0000           3
iter: 637 16:57:52   -13.710789c -4.92  -5.83c   -0.0000           3
iter: 638 16:57:58   -13.710789c -4.68  -5.80c   -0.0000           3
iter: 639 16:58:02   -13.710790c -4.65  -5.90c   -0.0000           3
iter: 640 16:58:05   -13.710791c -4.78  -5.71c   -0.0000           2
iter: 641 16:58:09   -13.710791c -5.16  -5.94c   -0.0000           2
iter: 642 16:58:13   -13.710791c -4.95  -5.94c   -0.0000           3
iter: 643 16:58:18   -13.710792c -5.13  -6.08c   -0.0000           3
iter: 644 16:58:21   -13.710791c -5.47  -6.06c   -0.0000           2
iter: 645 16:58:26   -13.710791c -4.73  -6.66c   -0.0000           3
iter: 646 16:58:28   -13.710791c -5.07  -6.85c   -0.0000           1
iter: 647 16:58:33   -13.710791c -5.14  -6.43c   -0.0000           2
iter: 648 16:58:39   -13.710791c -4.95  -6.27c   -0.0000           3
iter: 649 16:58:40   -13.710791c -5.02  -7.12c   -0.0000           1
iter: 650 16:58:42   -13.710791c -4.98  -6.26c   -0.0000           1
iter: 651 16:58:48   -13.710791c -4.64  -6.04c   -0.0000           3
iter: 652 16:58:53   -13.710790c -4.31  -5.70c   -0.0000           3
iter: 653 16:58:57   -13.710790c -4.75  -6.17c   -0.0000           3
iter: 654 16:59:02   -13.710791c -4.69  -6.42c   -0.0000           3
iter: 655 16:59:06   -13.710791c -5.07  -6.23c   -0.0000           3
iter: 656 16:59:11   -13.710791c -4.83  -6.30c   -0.0000           3
iter: 657 16:59:15   -13.710791c -4.57  -6.33c   -0.0000           3
iter: 658 16:59:18   -13.710791c -5.25  -6.12c   -0.0000           2
iter: 659 16:59:23   -13.710791c -4.83  -6.51c   -0.0000           3
iter: 660 16:59:27   -13.710792c -4.93  -6.51c   -0.0000           3
iter: 661 16:59:29   -13.710792c -5.58  -6.86c   -0.0000           1
iter: 662 16:59:31   -13.710792c -5.12  -6.80c   -0.0000           1
iter: 663 16:59:33   -13.710792c -4.59  -6.59c   -0.0000           1
iter: 664 16:59:36   -13.710792c -5.27  -6.36c   -0.0000           2
iter: 665 16:59:39   -13.710792c -5.39  -6.87c   -0.0000           1
iter: 666 16:59:43   -13.710792c -5.71  -6.31c   -0.0000           2
iter: 667 16:59:47   -13.710793c -5.24  -5.86c   -0.0000           3
iter: 668 16:59:49   -13.710793c -5.62  -6.93c   -0.0000           1
iter: 669 16:59:51   -13.710793c -5.01  -6.44c   -0.0000           1
iter: 670 16:59:53   -13.710793c -5.16  -6.60c   -0.0000           1
iter: 671 16:59:55   -13.710793c -5.52  -7.08c   -0.0000           1
iter: 672 16:59:57   -13.710793c -5.32  -6.57c   -0.0000           1
iter: 673 16:59:59   -13.710793c -5.17  -6.77c   -0.0000           1
iter: 674 17:00:02   -13.710794c -4.74  -5.81c   -0.0000           2
iter: 675 17:00:05   -13.710794c -5.04  -6.03c   -0.0000           2
iter: 676 17:00:09   -13.710794c -5.30  -5.96c   -0.0000           3
iter: 677 17:00:14   -13.710794c -4.65  -5.91c   -0.0000           3
iter: 678 17:00:18   -13.710794c -5.08  -6.01c   -0.0000           3
iter: 679 17:00:21   -13.710794c -5.48  -6.81c   -0.0000           1
iter: 680 17:00:25   -13.710794c -5.42  -6.20c   -0.0000           3
iter: 681 17:00:30   -13.710794c -5.02  -6.25c   -0.0000           3
iter: 682 17:00:34   -13.710794c -4.62  -6.03c   -0.0000           3
iter: 683 17:00:36   -13.710794c -5.13  -6.80c   -0.0000           1
iter: 684 17:00:40   -13.710794c -5.74  -6.75c   -0.0000           3
iter: 685 17:00:45   -13.710794c -5.18  -6.19c   -0.0000           3
iter: 686 17:00:50   -13.710793c -4.74  -5.72c   -0.0000           3
iter: 687 17:00:54   -13.710793c -4.93  -6.27c   -0.0000           3
iter: 688 17:00:59   -13.710794c -4.85  -6.01c   -0.0000           3
iter: 689 17:01:03   -13.710794c -5.40  -6.26c   -0.0000           3
iter: 690 17:01:08   -13.710794c -5.47  -6.49c   -0.0000           3
iter: 691 17:01:12   -13.710794c -4.78  -6.50c   -0.0000           3
iter: 692 17:01:17   -13.710795c -4.69  -6.22c   -0.0000           3
iter: 693 17:01:18   -13.710795c -4.72  -6.77c   -0.0000           1
iter: 694 17:01:21   -13.710795c -5.02  -5.87c   -0.0000           2
iter: 695 17:01:23   -13.710795c -5.06  -7.01c   -0.0000           1
iter: 696 17:01:26   -13.710794c -4.93  -5.89c   -0.0000           2
iter: 697 17:01:28   -13.710795c -5.46  -6.91c   -0.0000           1
iter: 698 17:01:30   -13.710795c -5.48  -7.36c   -0.0000           1
iter: 699 17:01:33   -13.710795c -5.64  -6.42c   -0.0000           2
iter: 700 17:01:35   -13.710795c -5.70  -7.06c   -0.0000           1
iter: 701 17:01:38   -13.710795c -5.55  -6.23c   -0.0000           2
iter: 702 17:01:40   -13.710795c -5.26  -7.42c   -0.0000           1
iter: 703 17:01:47   -13.710794c -5.07  -6.22c   -0.0000           3
iter: 704 17:01:48   -13.710794c -5.66  -7.23c   -0.0000           1
iter: 705 17:01:50   -13.710794c -5.41  -7.10c   -0.0000           1
iter: 706 17:01:52   -13.710794c -5.51  -6.90c   -0.0000           1
iter: 707 17:01:54   -13.710794c -4.99  -6.96c   -0.0000           1
iter: 708 17:01:56   -13.710794c -4.98  -6.49c   -0.0000           1
iter: 709 17:01:57   -13.710794c -5.41  -7.19c   -0.0000           1
iter: 710 17:01:59   -13.710794c -5.58  -7.12c   -0.0000           1
iter: 711 17:02:01   -13.710794c -5.28  -7.01c   -0.0000           1
iter: 712 17:02:03   -13.710794c -5.05  -6.89c   -0.0000           1
iter: 713 17:02:04   -13.710794c -5.59  -6.80c   -0.0000           1
iter: 714 17:02:06   -13.710794c -5.49  -6.89c   -0.0000           1
iter: 715 17:02:08   -13.710794c -5.40  -6.57c   -0.0000           1
iter: 716 17:02:10   -13.710794c -5.56  -6.98c   -0.0000           1
iter: 717 17:02:14   -13.710794c -5.15  -6.33c   -0.0000           3
iter: 718 17:02:16   -13.710794c -5.65  -7.01c   -0.0000           1
iter: 719 17:02:18   -13.710794c -5.96  -6.96c   -0.0000           1
iter: 720 17:02:19   -13.710794c -5.92  -6.66c   -0.0000           1
iter: 721 17:02:21   -13.710793c -5.34  -6.22c   -0.0000           1
iter: 722 17:02:23   -13.710793c -5.70  -6.85c   -0.0000           1
iter: 723 17:02:25   -13.710793c -5.28  -6.54c   -0.0000           1
iter: 724 17:02:27   -13.710793c -5.49  -6.48c   -0.0000           1
iter: 725 17:02:28   -13.710793c -5.86  -6.86c   -0.0000           1
iter: 726 17:02:30   -13.710793c -4.68  -6.46c   -0.0000           1
iter: 727 17:02:32   -13.710792c -4.95  -6.19c   -0.0000           1
iter: 728 17:02:34   -13.710792c -5.06  -6.62c   -0.0000           1
iter: 729 17:02:35   -13.710793c -4.87  -6.47c   -0.0000           1
iter: 730 17:02:37   -13.710792c -5.82  -6.84c   -0.0000           1
iter: 731 17:02:39   -13.710792c -5.47  -6.62c   -0.0000           1
iter: 732 17:02:41   -13.710792c -5.63  -6.63c   -0.0000           1
iter: 733 17:02:42   -13.710792c -4.95  -6.84c   -0.0000           1
iter: 734 17:02:44   -13.710791c -4.66  -6.23c   -0.0000           1
iter: 735 17:02:46   -13.710792c -5.39  -7.23c   -0.0000           1
iter: 736 17:02:48   -13.710792c -4.93  -6.73c   -0.0000           1
iter: 737 17:02:51   -13.710792c -6.08c -5.87c   -0.0000           2

Occupied states converged after 2255 e/g evaluations
Unoccupied states are not converged.

Converged after 737 iterations.

Dipole moment: (0.000882, 0.000775, -0.309714) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.432666)
   1 H  ( 0.000000,  0.000000, -0.000694)
   2 H  ( 0.000000,  0.000000, -0.000672)
   3 H  ( 0.000000,  0.000000, -0.000674)

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

Kinetic:        +15.656016
Potential:      -15.681179
External:        +0.000000
XC:             -13.933066
Entropy (-ST):   +0.000000
Local:           +0.247437
SIC:             +0.000000
--------------------------
Free energy:    -13.710792
Extrapolated:   -13.710792

Spin contamination: 0.975891 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.78753    1.00000    -28.92883    1.00000
    1    -17.56497    1.00000    -17.96774    1.00000
    2    -17.56292    1.00000    -17.96733    1.00000
    3    -10.42847    0.00000    -14.96583    1.00000
    4     -2.84979    0.00000     -2.57206    0.00000
    5     -1.50342    1.00000     -0.74335    0.00000
    6     -1.05261    0.00000     -0.66750    0.00000
    7     -0.95573    0.00000     -0.15235    0.00000
    8      2.16202    0.00000      0.67809    0.00000
    9      7.25055    0.00000      0.71095    0.00000
   10     33.57354    0.00000      0.87091    0.00000
   11     46.09246    0.00000      2.35130    0.00000
   12     81.62648    0.00000     10.75039    0.00000
   13    555.14015    0.00000     15.69735    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.030     0.030   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.466     0.002   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.233     0.233   0.0% |
 Hartree integrate/restrict:                 0.016     0.016   0.0% |
 Poisson:                                    0.122     0.005   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.023     0.023   0.0% |
  Communicate to 1D:                         0.017     0.017   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.016     0.016   0.0% |
 XC 3D grid:                                 1.087     1.087   0.0% |
 vbar:                                       0.005     0.005   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                9443.831     5.377   0.1% |
 Apply hamiltonian:                          0.144     0.144   0.0% |
 Density:                                    0.023     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.019     0.019   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                9432.379    47.878   0.5% |
  Get Search Direction:                    199.483   199.483   2.1% ||
  Inner loop:                             9171.810   125.022   1.3% ||
   Energy and gradients:                  1077.030    24.425   0.3% |
    Unitary gradients:                      47.384    47.384   0.5% |
    e/g grid calculations:                1005.221    20.227   0.2% |
     Apply hamiltonian:                    984.994   984.994  10.4% |---|
   Unitary matrix:                           3.062     3.062   0.0% |
   Update Kohn-Sham energy:               7966.697     0.300   0.0% |
    Density:                               167.709     0.142   0.0% |
     Atomic density matrices:               15.432    15.432   0.2% |
     Mix:                                  127.918   127.918   1.4% ||
     Multipole moments:                      2.471     2.471   0.0% |
     Pseudo density:                        21.745    21.634   0.2% |
      Symmetrize density:                    0.111     0.111   0.0% |
    Hamiltonian:                          7798.688     7.817   0.1% |
     Atomic:                                 1.500     1.478   0.0% |
      XC Correction:                         0.022     0.022   0.0% |
     Calculate atomic Hamiltonians:          2.267     2.267   0.0% |
     Communicate:                          581.268   581.268   6.2% |-|
     Hartree integrate/restrict:           108.606   108.606   1.1% |
     New Kinetic Energy:                    61.556    61.556   0.7% |
     Poisson:                              660.216    26.813   0.3% |
      Communicate from 1D:                 146.312   146.312   1.5% ||
      Communicate from 2D:                 110.437   110.437   1.2% |
      Communicate to 1D:                   107.003   107.003   1.1% |
      Communicate to 2D:                   133.390   133.390   1.4% ||
      FFT 1D:                               47.663    47.663   0.5% |
      FFT 2D:                               88.598    88.598   0.9% |
     XC 3D grid:                          6363.495  6363.495  67.3% |--------------------------|
     vbar:                                  11.963    11.963   0.1% |
  Orthonormalize:                           13.208     0.306   0.0% |
   calc_s_matrix:                            2.428     2.428   0.0% |
   inverse-cholesky:                         2.394     2.394   0.0% |
   projections:                              0.200     0.200   0.0% |
   rotate_psi_s:                             7.880     7.880   0.1% |
 Hamiltonian:                                1.183     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:                               0.093     0.093   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.009     0.009   0.0% |
  Poisson:                                   0.111     0.004   0.0% |
   Communicate from 1D:                      0.021     0.021   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.021     0.021   0.0% |
   Communicate to 2D:                        0.027     0.027   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.014     0.014   0.0% |
  XC 3D grid:                                0.950     0.950   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:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.011     0.011   0.0% |
 Subspace diag:                              4.705     0.010   0.0% |
  calc_h_matrix:                             4.336     0.145   0.0% |
   Apply hamiltonian:                        4.191     4.191   0.0% |
  diagonalize:                               0.055     0.055   0.0% |
  rotate_psi:                                0.305     0.305   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       3.873     3.873   0.0% |
-------------------------------------------------------------------
Total:                                              9449.200 100.0%

Memory usage: 677.17 MiB
Date: Fri Oct 13 17:02:54 2023
