
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-51
Date:   Thu Aug 17 12:17:55 2023
Arch:   x86_64
Pid:    546833
CWD:    /users/home/aes38/Rydberg/new/water/complex/fd/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
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: 16
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: {force_complex_dtype: True,
         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: 318.68 MiB
  Calculator: 149.84 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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

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

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

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

Initialize ...

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

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: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 780.87 MiB
  Calculator: 149.84 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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
                         energy  eigst   dens
iter:   1 12:32:05    -3.529324  +0.68  -4.62c   +0.0000
iter:   2 12:34:16    -4.017204  -0.12  -5.02c   +0.0000
iter:   3 12:36:22    -4.103709  -0.62  -4.59c   -0.0000
iter:   4 12:38:43    -4.225670  -0.13  -4.34c   -0.0000
iter:   5 12:40:57    -4.338504  +0.39  -3.88    -0.0000
iter:   6 12:43:17    -4.371394  +1.10  -4.68c   -0.0000
iter:   7 12:45:34    -4.570565  +1.30  -4.71c   -0.0000
iter:   8 12:48:45    -4.485994  +1.86  -4.85c   +0.0000
iter:   9 12:51:00    -4.700276  +1.05  -4.63c   -0.0000
iter:  10 12:52:55    -4.738258  +0.07  -5.25c   +0.0000
iter:  11 12:55:06    -4.744364  +0.14  -5.15c   +0.0000
iter:  12 12:57:10    -4.743446  +0.53  -5.08c   +0.0000
iter:  13 13:00:50    -4.560238  +1.79  -4.48c   +0.0000
iter:  14 13:03:47    -4.754627  +0.23  -4.53c   +0.0000
iter:  15 13:05:04    -4.760798  -1.16  -4.33c   +0.0000
iter:  16 13:07:27    -4.756357  +0.32  -4.53c   +0.0000
iter:  17 13:09:43    -4.756622  +0.34  -3.69    +0.0000
iter:  18 13:11:53    -4.651610  +1.58  -4.22c   +0.0000
iter:  19 13:14:04    -4.765584  -0.46  -4.47c   +0.0000
iter:  20 13:15:47    -4.767460  -1.22  -4.64c   +0.0000
iter:  21 13:17:50    -4.766557c +0.23  -3.14    -0.0000
iter:  22 13:20:22    -3.720128  +2.60  -3.85    -0.0000
iter:  23 13:22:16    -4.220775  +1.75  -2.98    -0.0000
iter:  24 13:23:54    -4.772796  +1.12  -1.76    +0.0000
iter:  25 13:25:19    -4.603289  +1.09  -3.61    +0.0000
iter:  26 13:26:01    -4.576198  +1.54  -3.64    -0.0000
iter:  27 13:27:00    -4.670362  +1.34  -3.88    +0.0000
iter:  28 13:28:25    -3.623059  +1.74  -2.64    -0.0000
iter:  29 13:29:52    -3.117497  +2.46  -2.42    -0.0000
iter:  30 13:31:56    -4.720448  +0.44  -3.35    -0.0000
iter:  31 13:33:23    -4.731804  +0.77  -2.75    +0.0000
iter:  32 13:34:49    -4.737832  +0.50  -2.86    -0.0000
iter:  33 13:36:16    -4.741256  +0.47  -2.91    -0.0000
iter:  34 13:37:44    -4.741771c +0.74  -2.97    +0.0000
iter:  35 13:39:09    -4.744274c +0.44  -3.02    -0.0000
iter:  36 13:40:36    -4.743012c +0.54  -0.79    -0.0000
iter:  37 13:42:26    -4.768489  -0.99  -2.34    -0.0000
iter:  38 13:43:53    -4.768392  -0.24  -2.54    -0.0000
iter:  39 13:45:17    -4.774264  +0.37  -3.04    +0.0000
iter:  40 13:46:25    -4.774532  +0.40  -2.66    -0.0000
iter:  41 13:47:32    -4.774647c +0.42  -2.90    -0.0000
iter:  42 13:48:38    -4.775511c +0.43  -3.00    +0.0000
iter:  43 13:49:46    -4.776134c +0.44  -2.89    -0.0000
iter:  44 13:50:53    -4.776231c +0.46  -2.58    -0.0000
iter:  45 13:52:05    -4.777383c +0.53  -2.85    -0.0000
iter:  46 13:54:14    -4.747897  -1.08  -2.88    +0.0000
iter:  47 13:55:47    -4.751490  +0.35  -3.78    -0.0000
iter:  48 13:56:43    -4.759190  +0.14  -3.67    -0.0000
iter:  49 13:57:47    -4.761024  +0.47  -3.16    -0.0000
iter:  50 13:58:51    -4.775467  -0.41  -4.01c   -0.0000
iter:  51 14:00:08    -4.768595  -1.05  -4.52c   -0.0000
iter:  52 14:00:57    -4.776863  -0.62  -4.11c   -0.0000
iter:  53 14:01:38    -4.777529  -0.69  -3.76    -0.0000
iter:  54 14:01:52    -4.777047c -0.39  -3.45    +0.0000
iter:  55 14:02:09    -4.778619c -0.85  -4.58c   +0.0000
iter:  56 14:02:25    -4.776040c +0.12  -4.36c   +0.0000
iter:  57 14:02:41    -4.778593c -0.38  -4.53c   +0.0000
iter:  58 14:02:55    -4.779313c -0.57  -4.10c   +0.0000
iter:  59 14:03:11    -4.779147c -0.31  -3.27    -0.0000
iter:  60 14:03:28    -4.777113c +0.12  -4.44c   -0.0000
iter:  61 14:03:38    -4.780079c -0.52  -4.30c   -0.0000
iter:  62 14:03:55    -4.780837c -1.02  -3.44    -0.0000
iter:  63 14:04:08    -4.780580c -0.64  -3.64    -0.0000
iter:  64 14:04:27    -4.777138c +0.18  -3.74    -0.0000
iter:  65 14:04:46    -4.777502c +0.11  -4.33c   -0.0000
iter:  66 14:05:04    -4.776761c +0.16  -4.01c   -0.0000
iter:  67 14:05:23    -4.772234  +0.54  -4.62c   -0.0000
iter:  68 14:05:41    -4.778086  +0.27  -4.73c   -0.0000
iter:  69 14:06:04    -4.777329  +0.28  -4.29c   -0.0000
iter:  70 14:06:20    -4.782817  -0.64  -4.41c   -0.0000
iter:  71 14:06:36    -4.783054  -0.72  -4.32c   -0.0000
iter:  72 14:06:53    -4.778871  +0.25  -4.16c   -0.0000
iter:  73 14:07:06    -4.782609  -0.31  -3.51    -0.0000
iter:  74 14:07:20    -4.783996  -1.36  -3.63    -0.0000
iter:  75 14:07:36    -4.784141c -1.74  -5.01c   -0.0000
iter:  76 14:07:55    -4.783990c -1.12  -4.45c   -0.0000
iter:  77 14:08:08    -4.784021c -1.18  -3.53    -0.0000
iter:  78 14:08:24    -4.784130c -1.30  -3.87    -0.0000
iter:  79 14:08:38    -4.784176c -1.41  -2.57    -0.0000
iter:  80 14:08:52    -4.783965c -0.87  -3.17    -0.0000
iter:  81 14:09:05    -4.784031c -0.94  -3.11    -0.0000
iter:  82 14:09:18    -4.784315c -1.79  -4.00c   -0.0000
iter:  83 14:09:28    -4.784361c -2.91  -4.46c   -0.0000
iter:  84 14:09:36    -4.784363c -2.48  -4.00c   -0.0000
iter:  85 14:09:48    -4.784332c -1.77  -3.70    -0.0000
iter:  86 14:10:04    -4.784321c -1.60  -3.92    -0.0000
iter:  87 14:10:12    -4.784390c -2.82  -4.04c   -0.0000
iter:  88 14:10:26    -4.784390c -2.46  -4.04c   -0.0000
iter:  89 14:10:34    -4.784388c -2.25  -4.43c   -0.0000
iter:  90 14:10:43    -4.784337c -1.62  -4.17c   -0.0000
iter:  91 14:10:54    -4.784405c -3.39  -3.74    -0.0000
iter:  92 14:11:03    -4.784407c -4.12  -4.53c   -0.0000
iter:  93 14:11:11    -4.784408c -3.60  -4.18c   -0.0000
iter:  94 14:11:25    -4.784296c -1.39  -4.78c   -0.0000
iter:  95 14:11:33    -4.784398c -2.32  -4.69c   -0.0000
iter:  96 14:11:42    -4.784410c -2.65  -4.28c   -0.0000
iter:  97 14:11:51    -4.784402c -2.18  -3.96    -0.0000
iter:  98 14:12:04    -4.784385c -1.83  -4.08c   -0.0000
iter:  99 14:12:18    -4.784316c -1.63  -2.85    -0.0000
iter: 100 14:12:37    -4.779686  +0.11  -4.69c   -0.0000
iter: 101 14:13:06    -3.928769  +1.29  -2.49    -0.0000
iter: 102 14:13:50    -4.516883  +1.53  -4.78c   -0.0000
iter: 103 14:15:00    -4.659036  +1.27  -4.63c   -0.0000
iter: 104 14:16:17    -4.760315  +0.23  -3.93    -0.0000
iter: 105 14:17:28    -4.768746  -0.04  -4.32c   -0.0000
iter: 106 14:18:52    -4.772538  -0.86  -5.03c   -0.0000
iter: 107 14:19:40    -4.776658  -1.02  -3.06    -0.0000
iter: 108 14:20:24    -4.776694  -0.73  -3.16    +0.0000
iter: 109 14:21:10    -4.775584c -0.20  -3.22    -0.0000
iter: 110 14:22:01    -4.775596c -0.09  -4.38c   -0.0000
iter: 111 14:22:46    -4.777687c -0.47  -3.49    -0.0000
iter: 112 14:23:32    -4.778765c -1.40  -3.22    -0.0000
iter: 113 14:24:19    -4.778680c -1.05  -2.96    -0.0000
iter: 114 14:25:12    -4.776873c -0.30  -4.37c   -0.0000
iter: 115 14:26:17    -4.763230  +0.46  -3.32    -0.0000
iter: 116 14:27:31    -4.730824  +0.79  -3.94    -0.0000
iter: 117 14:28:55    -4.597321  +0.76  -3.97    -0.0000
iter: 118 14:29:49    -4.669804  +0.62  -4.43c   +0.0000
iter: 119 14:30:47    -4.704994  +1.26  -4.03c   -0.0000
iter: 120 14:31:45    -4.668312  +1.55  -4.35c   -0.0000
iter: 121 14:32:36    -4.742204  +0.94  -4.00    -0.0000
iter: 122 14:33:27    -4.762812  +0.37  -4.31c   -0.0000
iter: 123 14:34:13    -4.762583  +0.58  -3.49    -0.0000
iter: 124 14:35:05    -4.701209  +1.42  -3.97    -0.0000
iter: 125 14:35:56    -4.752638  +0.98  -3.40    -0.0000
iter: 126 14:36:48    -4.780892  -0.82  -3.35    -0.0000
iter: 127 14:37:27    -4.781576  -1.80  -4.40c   -0.0000
iter: 128 14:38:18    -4.781342c -0.61  -3.47    -0.0000
iter: 129 14:39:04    -4.778005c +0.21  -3.46    -0.0000
iter: 130 14:39:49    -4.782362  -0.91  -3.37    -0.0000
iter: 131 14:40:34    -4.782815  -1.41  -3.64    -0.0000
iter: 132 14:41:21    -4.782943c -1.24  -3.56    -0.0000
iter: 133 14:42:07    -4.780390c -0.06  -3.74    -0.0000
iter: 134 14:42:46    -4.783059c -1.18  -4.07c   -0.0000
iter: 135 14:43:31    -4.783251c -2.00  -3.91    -0.0000
iter: 136 14:44:08    -4.783115c -1.18  -4.43c   +0.0000
iter: 137 14:44:47    -4.783148c -1.11  -4.00c   +0.0000
iter: 138 14:45:31    -4.782662c -0.58  -4.32c   +0.0000
iter: 139 14:46:12    -4.783309c -1.19  -3.95    +0.0000
iter: 140 14:46:50    -4.783372c -1.20  -3.87    +0.0000
iter: 141 14:47:34    -4.783124c -0.73  -4.00    +0.0000
iter: 142 14:48:25    -4.780531c +0.02  -2.57    +0.0000
iter: 143 14:49:04    -4.783459c -0.90  -4.01c   +0.0000
iter: 144 14:49:49    -4.783883c -2.82  -3.02    +0.0000
iter: 145 14:50:34    -4.783862c -1.69  -3.69    +0.0000
iter: 146 14:51:18    -4.783268c -0.58  -4.50c   +0.0000
iter: 147 14:52:04    -4.783929c -1.38  -4.06c   +0.0000
iter: 148 14:52:44    -4.784064c -1.86  -3.84    +0.0000
iter: 149 14:53:36    -4.783624c -0.75  -3.89    +0.0000
iter: 150 14:54:27    -4.782177c -0.17  -3.21    +0.0000
iter: 151 14:55:05    -4.783520c -0.67  -3.97    +0.0000
iter: 152 14:55:45    -4.784145c -1.41  -4.07c   +0.0000
iter: 153 14:56:37    -4.783146c -0.39  -3.66    +0.0000
iter: 154 14:57:15    -4.784076c -1.03  -4.01c   +0.0000
iter: 155 14:57:54    -4.784239c -1.35  -4.19c   +0.0000
iter: 156 14:58:33    -4.784352c -2.14  -4.23c   +0.0000
iter: 157 14:59:11    -4.784377c -2.73  -4.11c   +0.0000
iter: 158 14:59:51    -4.784339c -1.70  -4.32c   +0.0000
iter: 159 15:00:28    -4.784278c -1.31  -4.13c   +0.0000
iter: 160 15:01:26    -4.783823c -0.69  -4.08c   +0.0000
iter: 161 15:02:04    -4.784418c -2.86  -4.05c   +0.0000
iter: 162 15:02:41    -4.784409c -2.21  -4.05c   +0.0000
iter: 163 15:03:26    -4.784412c -2.22  -4.02c   +0.0000
iter: 164 15:04:05    -4.784255c -1.18  -4.00    +0.0000
iter: 165 15:04:44    -4.784430c -2.77  -4.16c   +0.0000
iter: 166 15:05:22    -4.784436c -4.22  -4.14c   +0.0000
iter: 167 15:06:01    -4.784436c -3.82  -4.49c   +0.0000
iter: 168 15:06:46    -4.784435c -3.23  -4.15c   +0.0000
iter: 169 15:07:24    -4.784427c -2.49  -4.65c   +0.0000
iter: 170 15:07:56    -4.784437c -4.41  -4.37c   +0.0000
iter: 171 15:08:35    -4.784436c -3.36  -4.80c   +0.0000
iter: 172 15:09:06    -4.784436c -3.33  -4.54c   +0.0000
iter: 173 15:09:38    -4.784437c -3.50  -4.61c   +0.0000
iter: 174 15:10:09    -4.784437c -3.56  -4.26c   +0.0000
iter: 175 15:10:48    -4.784434c -3.12  -4.59c   +0.0000
iter: 176 15:11:20    -4.784436c -3.45  -4.67c   +0.0000
iter: 177 15:11:58    -4.784430c -2.83  -4.20c   +0.0000
iter: 178 15:12:36    -4.784437c -3.78  -4.54c   +0.0000
iter: 179 15:13:15    -4.784437c -3.49  -4.51c   +0.0000
iter: 180 15:13:46    -4.784438c -6.16  -4.44c   +0.0000
iter: 181 15:14:12    -4.784438c -5.85  -6.11c   +0.0000
iter: 182 15:14:44    -4.784438c -4.73  -4.25c   +0.0000
iter: 183 15:15:16    -4.784438c -4.81  -4.13c   +0.0000
iter: 184 15:15:48    -4.784438c -4.42  -4.05c   +0.0000
iter: 185 15:16:20    -4.784438c -5.18  -3.96    +0.0000
iter: 186 15:16:58    -4.784438c -5.08  -4.14c   +0.0000
iter: 187 15:17:31    -4.784438c -4.59  -4.59c   +0.0000
iter: 188 15:18:03    -4.784438c -5.46  -4.73c   +0.0000
iter: 189 15:18:34    -4.784438c -5.05  -4.72c   +0.0000
iter: 190 15:19:06    -4.784438c -4.78  -4.56c   +0.0000
iter: 191 15:19:38    -4.784438c -4.91  -4.49c   +0.0000
iter: 192 15:20:23    -4.784438c -4.91  -3.91    +0.0000
iter: 193 15:20:54    -4.784438c -4.72  -4.79c   +0.0000
iter: 194 15:21:26    -4.784438c -5.80  -4.77c   +0.0000
iter: 195 15:21:57    -4.784438c -6.00  -5.24c   +0.0000
iter: 196 15:22:30    -4.784438c -5.27  -4.95c   +0.0000
iter: 197 15:22:55    -4.784438c -6.01  -5.88c   +0.0000
iter: 198 15:23:20    -4.784438c -5.48  -5.61c   +0.0000
iter: 199 15:23:47    -4.784438c -5.57  -5.80c   +0.0000
iter: 200 15:24:13    -4.784438c -6.17  -5.36c   +0.0000
iter: 201 15:24:46    -4.784438c -4.79  -4.54c   +0.0000
iter: 202 15:25:13    -4.784438c -5.38  -5.77c   +0.0000
iter: 203 15:25:39    -4.784438c -5.37  -5.72c   +0.0000
iter: 204 15:26:04    -4.784438c -5.28  -5.89c   +0.0000
iter: 205 15:26:30    -4.784438c -5.14  -5.32c   +0.0000
iter: 206 15:27:02    -4.784438c -4.84  -4.06c   +0.0000
iter: 207 15:27:28    -4.784438c -4.70  -5.38c   +0.0000
iter: 208 15:28:07    -4.784436c -3.28  -3.91    +0.0000
iter: 209 15:28:39    -4.784438c -4.20  -4.13c   +0.0000
iter: 210 15:29:11    -4.784438c -5.08  -4.14c   +0.0000
iter: 211 15:30:04    -4.782748c -0.24  -4.75c   +0.0000
iter: 212 15:30:57    -4.784438c -4.13  -4.78c   +0.0000
iter: 213 15:31:23    -4.784438c -4.94  -5.73c   +0.0000
iter: 214 15:31:49    -4.784438c -5.06  -5.89c   +0.0000
iter: 215 15:32:22    -4.784438c -4.38  -4.78c   +0.0000
iter: 216 15:32:54    -4.784438c -4.60  -4.46c   +0.0000
iter: 217 15:33:20    -4.784438c -5.00  -5.72c   +0.0000
iter: 218 15:33:45    -4.784438c -4.79  -5.78c   +0.0000
iter: 219 15:34:11    -4.784438c -4.86  -5.23c   +0.0000
iter: 220 15:34:43    -4.784438c -4.83  -4.09c   +0.0000
iter: 221 15:35:16    -4.784438c -4.20  -3.93    +0.0000
iter: 222 15:35:55    -4.784438c -5.56  -4.12c   +0.0000
iter: 223 15:36:21    -4.784438c -6.11  -6.12c   +0.0000
iter: 224 15:36:46    -4.784438c -5.32  -5.86c   +0.0000
iter: 225 15:37:11    -4.784438c -5.48  -5.64c   +0.0000
iter: 226 15:37:37    -4.784438c -6.18  -5.66c   +0.0000
iter: 227 15:38:03    -4.784438c -6.58  -6.06c   +0.0000
iter: 228 15:38:28    -4.784438c -5.88  -5.55c   +0.0000
iter: 229 15:38:54    -4.784438c -5.22  -5.62c   +0.0000
iter: 230 15:39:19    -4.784438c -5.94  -5.96c   +0.0000
iter: 231 15:39:45    -4.784438c -6.26  -5.60c   +0.0000
iter: 232 15:40:10    -4.784438c -5.88  -5.85c   +0.0000
iter: 233 15:40:37    -4.784438c -5.66  -5.02c   +0.0000
iter: 234 15:41:15    -4.784438c -4.94  -4.13c   +0.0000
iter: 235 15:41:48    -4.784438c -5.14  -4.45c   +0.0000
iter: 236 15:42:12    -4.784438c -3.83  -5.03c   +0.0000
iter: 237 15:42:39    -4.784438c -4.90  -5.47c   +0.0000
iter: 238 15:43:04    -4.784438c -5.73  -5.27c   +0.0000
iter: 239 15:43:30    -4.784438c -5.16  -5.34c   +0.0000
iter: 240 15:44:01    -4.784438c -4.69  -4.05c   +0.0000
iter: 241 15:44:39    -4.784438c -4.66  -4.10c   +0.0000
iter: 242 15:45:06    -4.784438c -3.81  -5.10c   +0.0000
iter: 243 15:45:31    -4.784438c -5.33  -5.82c   +0.0000
iter: 244 15:45:57    -4.784438c -5.91  -5.54c   +0.0000
iter: 245 15:46:24    -4.784438c -4.96  -5.08c   +0.0000
iter: 246 15:46:56    -4.784438c -4.97  -4.06c   +0.0000
iter: 247 15:47:21    -4.784438c -5.22  -5.16c   +0.0000
iter: 248 15:48:00    -4.784438c -4.33  -3.65    +0.0000
iter: 249 15:48:40    -4.784438c -3.90  -4.04c   +0.0000
iter: 250 15:49:19    -4.784420c -2.29  -3.94    +0.0000
iter: 251 15:49:59    -4.784438c -6.17  -4.05c   +0.0000
iter: 252 15:50:24    -4.784438c -7.02  -5.61c   +0.0000
iter: 253 15:50:52    -4.784438c -4.48  -5.09c   +0.0000
iter: 254 15:51:17    -4.784438c -6.01  -5.66c   +0.0000
iter: 255 15:51:42    -4.784438c -5.05  -5.62c   +0.0000
iter: 256 15:52:14    -4.784438c -4.69  -4.76c   +0.0000
iter: 257 15:52:45    -4.784438c -4.77  -3.99    +0.0000
iter: 258 15:53:22    -4.784438c -4.51  -3.99    +0.0000
iter: 259 15:53:55    -4.784436c -3.17  -4.52c   +0.0000
iter: 260 15:54:26    -4.784438c -4.96  -4.18c   +0.0000
iter: 261 15:54:53    -4.784438c -5.39  -5.52c   +0.0000
iter: 262 15:55:24    -4.784438c -4.76  -3.95    +0.0000
iter: 263 15:56:02    -4.784438c -6.30  -4.09c   +0.0000
iter: 264 15:56:28    -4.784438c -5.95  -5.65c   +0.0000
iter: 265 15:56:59    -4.784438c -4.73  -4.30c   +0.0000
iter: 266 15:57:31    -4.784438c -5.62  -4.07c   +0.0000
iter: 267 15:57:55    -4.784438c -5.40  -5.41c   +0.0000
iter: 268 15:58:33    -4.784438c -5.22  -3.92    +0.0000
iter: 269 15:59:05    -4.784438c -4.33  -4.11c   +0.0000
iter: 270 15:59:37    -4.784435c -2.98  -4.17c   +0.0000
iter: 271 16:00:08    -4.784438c -5.21  -4.12c   +0.0000
iter: 272 16:00:34    -4.784438c -4.67  -5.26c   +0.0000
iter: 273 16:00:59    -4.784438c -5.35  -6.23c   +0.0000
iter: 274 16:01:31    -4.784438c -5.09  -3.90    +0.0000
iter: 275 16:02:09    -4.784438c -4.07  -4.05c   +0.0000
iter: 276 16:02:41    -4.784438c -5.41  -5.72c   +0.0000
iter: 277 16:03:06    -4.784438c -5.13  -5.52c   +0.0000
iter: 278 16:03:32    -4.784438c -4.74  -5.31c   +0.0000
iter: 279 16:03:58    -4.784438c -5.32  -5.98c   +0.0000
iter: 280 16:04:23    -4.784438c -4.99  -5.50c   +0.0000
iter: 281 16:04:48    -4.784438c -5.28  -5.83c   +0.0000
iter: 282 16:05:13    -4.784438c -5.29  -5.43c   +0.0000
iter: 283 16:05:39    -4.784438c -5.45  -5.93c   +0.0000
iter: 284 16:06:04    -4.784438c -5.09  -5.37c   +0.0000
iter: 285 16:06:36    -4.784438c -5.73  -4.05c   +0.0000
iter: 286 16:07:01    -4.784438c -5.83  -5.59c   +0.0000
iter: 287 16:07:40    -4.784438c -4.33  -3.98    +0.0000
iter: 288 16:08:12    -4.784438c -3.92  -4.73c   +0.0000
iter: 289 16:08:38    -4.784438c -5.02  -5.26c   +0.0000
iter: 290 16:09:10    -4.784438c -6.01  -4.62c   +0.0000
iter: 291 16:09:37    -4.784438c -5.42  -5.56c   +0.0000
iter: 292 16:10:03    -4.784438c -5.46  -5.25c   +0.0000
iter: 293 16:10:36    -4.784438c -5.61  -4.08c   +0.0000
iter: 294 16:11:02    -4.784438c -5.61  -5.34c   +0.0000
iter: 295 16:11:43    -4.784437c -3.34  -3.86    +0.0000
iter: 296 16:12:15    -4.784437c -3.51  -4.23c   +0.0000
iter: 297 16:12:42    -4.784438c -5.14  -5.23c   +0.0000
iter: 298 16:13:08    -4.784438c -6.26  -6.09c   +0.0000
iter: 299 16:13:33    -4.784438c -5.08  -5.56c   +0.0000
iter: 300 16:13:59    -4.784438c -5.06  -5.88c   +0.0000
iter: 301 16:14:32    -4.784438c -5.69  -5.12c   +0.0000
iter: 302 16:15:05    -4.784438c -6.15  -4.68c   +0.0000
iter: 303 16:15:31    -4.784438c -5.24  -5.78c   +0.0000
iter: 304 16:16:04    -4.784438c -4.99  -4.28c   +0.0000
iter: 305 16:16:31    -4.784438c -5.80  -5.57c   +0.0000
iter: 306 16:17:11    -4.784438c -4.66  -4.12c   +0.0000
iter: 307 16:17:43    -4.784438c -5.49  -4.38c   +0.0000
iter: 308 16:18:07    -4.784438c -5.64  -6.09c   +0.0000
iter: 309 16:18:34    -4.784438c -5.46  -6.42c   +0.0000
iter: 310 16:18:59    -4.784438c -5.30  -5.72c   +0.0000
iter: 311 16:19:25    -4.784438c -5.53  -5.63c   +0.0000
iter: 312 16:19:56    -4.784438c -4.38  -4.11c   +0.0000
iter: 313 16:20:27    -4.784438c -4.89  -3.95    +0.0000
iter: 314 16:21:05    -4.784438c -4.46  -4.11c   +0.0000
iter: 315 16:21:31    -4.784438c -5.78  -6.18c   +0.0000
iter: 316 16:21:57    -4.784438c -5.74  -6.08c   +0.0000
iter: 317 16:22:28    -4.784438c -4.93  -4.76c   +0.0000
iter: 318 16:22:53    -4.784438c -5.60  -6.03c   +0.0000
iter: 319 16:23:19    -4.784438c -4.98  -5.93c   +0.0000
iter: 320 16:23:45    -4.784438c -4.86  -5.90c   +0.0000
iter: 321 16:24:10    -4.784438c -5.51  -5.42c   +0.0000
iter: 322 16:24:42    -4.784438c -5.12  -4.40c   +0.0000
iter: 323 16:25:07    -4.784438c -4.81  -5.85c   +0.0000
iter: 324 16:25:32    -4.784438c -4.95  -5.88c   +0.0000
iter: 325 16:25:57    -4.784438c -5.07  -5.81c   +0.0000
iter: 326 16:26:29    -4.784438c -5.29  -4.11c   +0.0000
iter: 327 16:26:53    -4.784438c -5.02  -5.46c   +0.0000
iter: 328 16:27:18    -4.784438c -5.47  -5.35c   +0.0000
iter: 329 16:27:44    -4.784438c -5.77  -5.59c   +0.0000
iter: 330 16:28:09    -4.784438c -5.17  -5.38c   +0.0000
iter: 331 16:28:49    -4.784438c -5.06  -4.06c   +0.0000
iter: 332 16:29:15    -4.784438c -5.18  -5.43c   +0.0000
iter: 333 16:29:48    -4.784438c -4.57  -4.39c   +0.0000
iter: 334 16:30:15    -4.784438c -4.36  -5.57c   +0.0000
iter: 335 16:30:39    -4.784438c -5.52  -5.83c   +0.0000
iter: 336 16:31:04    -4.784438c -6.06  -6.24c   +0.0000
iter: 337 16:31:29    -4.784438c -5.04  -5.85c   +0.0000
iter: 338 16:31:55    -4.784438c -4.67  -5.61c   +0.0000
iter: 339 16:32:20    -4.784438c -4.78  -5.59c   +0.0000
iter: 340 16:32:52    -4.784438c -4.37  -4.10c   +0.0000
iter: 341 16:33:18    -4.784438c -5.39  -5.38c   +0.0000
iter: 342 16:33:56    -4.784438c -5.09  -4.07c   +0.0000
iter: 343 16:34:21    -4.784438c -5.10  -5.18c   +0.0000
iter: 344 16:34:46    -4.784438c -5.13  -5.28c   +0.0000
iter: 345 16:35:12    -4.784438c -6.37  -6.20c   +0.0000
iter: 346 16:35:39    -4.784438c -5.56  -6.09c   +0.0000
iter: 347 16:36:06    -4.784438c -5.35  -6.16c   +0.0000
iter: 348 16:36:32    -4.784438c -5.14  -5.48c   +0.0000
iter: 349 16:36:59    -4.784438c -4.48  -5.39c   +0.0000
iter: 350 16:37:25    -4.784438c -5.18  -5.77c   +0.0000
iter: 351 16:37:57    -4.784438c -5.80  -4.26c   +0.0000
iter: 352 16:38:23    -4.784438c -4.43  -5.44c   +0.0000
iter: 353 16:38:49    -4.784438c -4.60  -5.35c   +0.0000
iter: 354 16:39:28    -4.784438c -4.16  -4.20c   +0.0000
iter: 355 16:40:01    -4.784438c -4.58  -4.28c   +0.0000
iter: 356 16:40:33    -4.784438c -4.38  -4.45c   +0.0000
iter: 357 16:40:58    -4.784438c -5.53  -5.91c   +0.0000
iter: 358 16:41:24    -4.784438c -5.49  -6.07c   +0.0000
iter: 359 16:41:50    -4.784438c -5.28  -5.47c   +0.0000
iter: 360 16:42:23    -4.784438c -5.40  -4.12c   +0.0000
iter: 361 16:42:48    -4.784438c -5.30  -5.65c   +0.0000
iter: 362 16:43:27    -4.784438c -4.83  -4.09c   +0.0000
iter: 363 16:43:59    -4.784438c -5.42  -4.76c   +0.0000
iter: 364 16:44:24    -4.784438c -5.63  -5.71c   +0.0000
iter: 365 16:44:49    -4.784438c -5.27  -5.59c   +0.0000
iter: 366 16:45:15    -4.784438c -5.74  -5.83c   +0.0000
iter: 367 16:45:40    -4.784438c -5.79  -5.45c   +0.0000
iter: 368 16:46:07    -4.784438c -5.71  -5.90c   +0.0000
iter: 369 16:46:31    -4.784438c -5.57  -5.78c   +0.0000
iter: 370 16:46:56    -4.784438c -5.55  -5.85c   +0.0000
iter: 371 16:47:21    -4.784438c -5.64  -5.42c   +0.0000
iter: 372 16:47:53    -4.784438c -5.31  -4.01c   +0.0000
iter: 373 16:48:32    -4.784438c -4.78  -4.19c   +0.0000
iter: 374 16:49:24    -4.784433c -3.12  -4.75c   +0.0000
iter: 375 16:50:14    -4.784436c -3.20  -4.74c   +0.0000
iter: 376 16:50:46    -4.784432c -2.72  -4.97c   +0.0000
iter: 377 16:51:17    -4.784438c -6.46  -4.66c   +0.0000
iter: 378 16:51:43    -4.784438c -6.32  -6.10c   +0.0000
iter: 379 16:52:15    -4.784438c -4.69  -4.96c   +0.0000
iter: 380 16:52:47    -4.784438c -4.96  -4.86c   +0.0000
iter: 381 16:53:34    -4.784435c -3.28  -3.83    +0.0000
iter: 382 16:54:20    -4.784438c -4.51  -4.18c   +0.0000
iter: 383 16:54:53    -4.784438c -3.60  -4.29c   +0.0000
iter: 384 16:55:25    -4.784438c -6.77  -4.11c   +0.0000
iter: 385 16:55:50    -4.784438c -6.77  -6.20c   +0.0000
iter: 386 16:56:29    -4.784438c -4.95  -4.05c   +0.0000
iter: 387 16:56:55    -4.784438c -5.02  -5.14c   +0.0000
iter: 388 16:57:34    -4.784438c -4.71  -4.15c   +0.0000
iter: 389 16:58:07    -4.784438c -4.85  -4.20c   +0.0000
iter: 390 16:58:33    -4.784438c -4.71  -5.81c   +0.0000
iter: 391 16:58:57    -4.784438c -4.95  -5.86c   +0.0000
iter: 392 16:59:38    -4.784438c -5.32  -4.07c   +0.0000
iter: 393 17:00:03    -4.784438c -5.53  -5.16c   +0.0000
iter: 394 17:00:42    -4.784438c -3.79  -4.00    +0.0000
iter: 395 17:01:15    -4.784438c -3.94  -4.04c   +0.0000
iter: 396 17:01:48    -4.784438c -5.22  -3.91    +0.0000
iter: 397 17:02:27    -4.784437c -3.35  -4.07c   +0.0000
iter: 398 17:03:00    -4.784438c -4.66  -5.37c   +0.0000
iter: 399 17:03:26    -4.784438c -6.53  -6.34c   +0.0000
iter: 400 17:03:52    -4.784438c -7.09  -6.43c   +0.0000
iter: 401 17:04:19    -4.784438c -5.91  -5.76c   +0.0000
iter: 402 17:04:44    -4.784438c -6.13  -6.13c   +0.0000
iter: 403 17:05:09    -4.784438c -5.96  -5.90c   +0.0000
iter: 404 17:05:34    -4.784438c -6.46  -6.27c   +0.0000
iter: 405 17:05:58    -4.784438c -6.73  -6.05c   +0.0000
iter: 406 17:06:23    -4.784438c -6.44  -6.07c   +0.0000
iter: 407 17:06:49    -4.784438c -5.77  -5.67c   +0.0000
iter: 408 17:07:14    -4.784438c -5.23  -5.29c   +0.0000
iter: 409 17:07:46    -4.784438c -5.03  -3.95    +0.0000
iter: 410 17:08:24    -4.784438c -4.83  -3.99    +0.0000
iter: 411 17:08:57    -4.784435c -3.03  -4.25c   +0.0000
iter: 412 17:09:30    -4.784438c -4.18  -4.37c   +0.0000
iter: 413 17:10:02    -4.784438c -3.66  -4.76c   +0.0000
iter: 414 17:10:49    -4.784437c -4.18  -4.11c   +0.0000
iter: 415 17:11:21    -4.784438c -4.75  -4.01c   +0.0000
iter: 416 17:12:14    -4.784404c -1.95  -4.25c   +0.0000
iter: 417 17:12:45    -4.784438c -3.65  -4.34c   +0.0000
iter: 418 17:13:31    -4.784436c -3.37  -3.42    +0.0000
iter: 419 17:14:03    -4.784438c -4.68  -4.30c   +0.0000
iter: 420 17:14:48    -4.784434c -3.31  -2.68    +0.0000
iter: 421 17:15:35    -4.784435c -2.98  -4.01c   +0.0000
iter: 422 17:16:06    -4.784417c -2.12  -4.30c   +0.0000
iter: 423 17:16:39    -4.784438c -4.27  -4.34c   +0.0000
iter: 424 17:17:05    -4.784438c -4.94  -5.33c   +0.0000
iter: 425 17:17:31    -4.784438c -4.60  -5.50c   +0.0000
iter: 426 17:18:04    -4.784438c -4.49  -4.69c   +0.0000
iter: 427 17:18:30    -4.784438c -5.13  -5.20c   +0.0000
iter: 428 17:19:04    -4.784438c -4.59  -4.51c   +0.0000
iter: 429 17:19:37    -4.784438c -4.39  -4.13c   +0.0000
iter: 430 17:20:09    -4.784437c -3.40  -4.04c   +0.0000
iter: 431 17:20:40    -4.784438c -5.15  -3.89    +0.0000
iter: 432 17:21:31    -4.784354c -1.62  -3.90    +0.0000
iter: 433 17:22:22    -4.784438c -4.42  -3.48    +0.0000
iter: 434 17:22:48    -4.784438c -4.57  -5.75c   +0.0000
iter: 435 17:23:14    -4.784438c -5.16  -5.78c   +0.0000
iter: 436 17:23:41    -4.784438c -4.70  -5.10c   +0.0000
iter: 437 17:24:12    -4.784438c -4.43  -4.35c   +0.0000
iter: 438 17:24:45    -4.784438c -4.16  -4.22c   +0.0000
iter: 439 17:25:36    -4.784419c -3.18  -2.77    +0.0000
iter: 440 17:26:28    -4.784435c -2.94  -3.73    +0.0000
iter: 441 17:27:01    -4.784370c -1.61  -4.30c   +0.0000
iter: 442 17:27:33    -4.784438c -6.20  -3.98    +0.0000
iter: 443 17:28:00    -4.784438c -6.55  -5.92c   +0.0000
iter: 444 17:28:38    -4.784438c -5.63  -4.12c   +0.0000
iter: 445 17:29:10    -4.784438c -5.31  -4.44c   +0.0000
iter: 446 17:29:42    -4.784438c -3.83  -4.48c   +0.0000
iter: 447 17:30:15    -4.784438c -4.10  -4.50c   +0.0000
iter: 448 17:30:47    -4.784437c -3.55  -4.29c   +0.0000
iter: 449 17:31:13    -4.784438c -4.92  -5.28c   +0.0000
iter: 450 17:31:39    -4.784438c -5.11  -5.53c   +0.0000
iter: 451 17:32:05    -4.784438c -4.72  -5.58c   +0.0000
iter: 452 17:32:44    -4.784438c -4.76  -4.12c   +0.0000
iter: 453 17:33:09    -4.784438c -5.01  -5.36c   +0.0000
iter: 454 17:33:41    -4.784438c -5.39  -4.14c   +0.0000
iter: 455 17:34:07    -4.784438c -5.39  -5.27c   +0.0000
iter: 456 17:34:45    -4.784438c -5.02  -4.02c   +0.0000
iter: 457 17:35:18    -4.784438c -5.49  -4.46c   +0.0000
iter: 458 17:35:42    -4.784438c -4.59  -5.66c   +0.0000
iter: 459 17:36:07    -4.784438c -5.48  -6.10c   +0.0000
iter: 460 17:36:33    -4.784438c -7.10  -6.06c   +0.0000
iter: 461 17:36:58    -4.784438c -5.88  -6.19c   +0.0000
iter: 462 17:37:23    -4.784438c -5.52  -5.91c   +0.0000
iter: 463 17:37:50    -4.784438c -5.16  -5.77c   +0.0000
iter: 464 17:38:16    -4.784438c -6.57  -5.87c   +0.0000
iter: 465 17:38:41    -4.784438c -5.76  -6.01c   +0.0000
iter: 466 17:39:07    -4.784438c -5.74  -5.88c   +0.0000
iter: 467 17:39:33    -4.784438c -4.85  -5.54c   +0.0000
iter: 468 17:39:58    -4.784438c -5.47  -5.83c   +0.0000
iter: 469 17:40:22    -4.784438c -5.57  -5.47c   +0.0000
iter: 470 17:40:47    -4.784438c -4.71  -5.34c   +0.0000
iter: 471 17:41:32    -4.784437c -4.21  -3.41    +0.0000
iter: 472 17:41:57    -4.784438c -4.64  -5.07c   +0.0000
iter: 473 17:42:48    -4.783699c -2.01  -3.43    +0.0000
iter: 474 17:43:38    -4.784436c -3.37  -3.68    +0.0000
iter: 475 17:44:30    -4.784379c -1.73  -4.14c   +0.0000
iter: 476 17:45:02    -4.784437c -3.47  -4.59c   +0.0000
iter: 477 17:45:27    -4.784439c -4.27  -4.91c   +0.0000
iter: 478 17:46:20    -4.784320c -2.00  -4.13c   +0.0000
iter: 479 17:47:11    -4.784437c -3.88  -4.17c   +0.0000
iter: 480 17:47:57    -4.784427c -2.46  -3.17    +0.0000
iter: 481 17:48:28    -4.784438c -3.86  -4.81c   +0.0000
iter: 482 17:49:01    -4.784438c -5.49  -4.74c   +0.0000
iter: 483 17:49:32    -4.784438c -5.40  -4.72c   +0.0000
iter: 484 17:50:05    -4.784438c -4.89  -4.51c   +0.0000
iter: 485 17:50:31    -4.784438c -5.25  -5.98c   +0.0000
iter: 486 17:51:15    -4.784437c -4.00  -3.81    +0.0000
iter: 487 17:52:02    -4.784438c -4.77  -3.71    +0.0000
iter: 488 17:52:34    -4.784437c -3.61  -4.42c   +0.0000
iter: 489 17:53:06    -4.784438c -5.82  -4.16c   +0.0000
iter: 490 17:53:32    -4.784438c -6.36  -6.20c   +0.0000
iter: 491 17:54:04    -4.784438c -4.49  -3.97    +0.0000
iter: 492 17:54:28    -4.784438c -5.76  -5.46c   +0.0000
iter: 493 17:55:06    -4.784438c -4.10  -3.96    +0.0000
iter: 494 17:55:37    -4.784438c -5.23  -4.54c   +0.0000
iter: 495 17:56:03    -4.784438c -5.37  -5.55c   +0.0000
iter: 496 17:56:28    -4.784438c -5.49  -5.49c   +0.0000
iter: 497 17:56:54    -4.784438c -6.19  -5.86c   +0.0000
iter: 498 17:57:19    -4.784438c -6.11  -5.49c   +0.0000
iter: 499 17:57:45    -4.784438c -5.72  -5.57c   +0.0000
iter: 500 17:58:09    -4.784438c -6.21  -5.64c   +0.0000
iter: 501 17:58:35    -4.784438c -5.76  -5.56c   +0.0000
iter: 502 17:59:01    -4.784438c -5.35  -5.48c   +0.0000
iter: 503 17:59:33    -4.784438c -5.81  -4.25c   +0.0000
iter: 504 17:59:58    -4.784438c -5.19  -5.29c   +0.0000
iter: 505 18:00:43    -4.784435c -3.41  -4.08c   +0.0000
iter: 506 18:01:29    -4.784437c -3.38  -1.92    +0.0000
iter: 507 18:02:15    -4.784430c -2.58  -3.70    +0.0000
iter: 508 18:02:47    -4.784438c -4.92  -4.21c   +0.0000
iter: 509 18:03:27    -4.784438c -4.60  -4.78c   +0.0000
iter: 510 18:04:00    -4.784438c -4.60  -4.40c   +0.0000
iter: 511 18:04:45    -4.784385c -1.78  -3.43    +0.0000
iter: 512 18:05:31    -4.784437c -3.64  -4.15c   +0.0000
iter: 513 18:06:02    -4.784438c -4.79  -4.06c   +0.0000
iter: 514 18:06:40    -4.784438c -3.93  -4.60c   +0.0000
iter: 515 18:07:11    -4.784438c -5.26  -3.98    +0.0000
iter: 516 18:08:03    -4.780456c +0.09  -2.38    +0.0000
iter: 517 18:08:53    -4.784438c -3.97  -2.86    +0.0000
iter: 518 18:09:18    -4.784438c -4.23  -5.78c   +0.0000
iter: 519 18:09:51    -4.784438c -4.94  -4.37c   +0.0000
iter: 520 18:10:16    -4.784438c -5.30  -5.17c   +0.0000
iter: 521 18:10:55    -4.784438c -4.52  -4.05c   +0.0000
iter: 522 18:11:26    -4.784438c -5.11  -4.28c   +0.0000
iter: 523 18:11:57    -4.784438c -5.76  -4.32c   +0.0000
iter: 524 18:12:50    -4.783848c -0.86  -3.86    +0.0000
iter: 525 18:13:41    -4.784438c -5.27  -4.03c   +0.0000
iter: 526 18:14:13    -4.784438c -4.20  -4.28c   +0.0000
iter: 527 18:14:45    -4.784437c -3.58  -4.18c   +0.0000
iter: 528 18:15:17    -4.784438c -5.60  -4.10c   +0.0000
iter: 529 18:16:02    -4.784426c -2.39  -3.98    +0.0000
iter: 530 18:16:40    -4.784438c -4.25  -4.99c   +0.0000
iter: 531 18:17:05    -4.784438c -5.77  -5.92c   +0.0000
iter: 532 18:17:31    -4.784438c -5.04  -6.04c   +0.0000
iter: 533 18:17:56    -4.784438c -5.39  -6.18c   +0.0000
iter: 534 18:18:27    -4.784438c -5.10  -4.69c   +0.0000
iter: 535 18:18:59    -4.784438c -4.41  -4.53c   +0.0000
iter: 536 18:20:25    -1.100168  +2.87  -2.48    +0.0000
iter: 537 18:22:15     2.116547  +2.37  -3.89    +0.0000
iter: 538 18:24:09    -4.357596  +1.56  -3.30    -0.0000
iter: 539 18:25:16    -4.603180  +1.12  -4.12c   -0.0000
iter: 540 18:26:06    -4.546318  +1.75  -3.88    -0.0000
iter: 541 18:27:05    -4.651571  +1.46  -4.13c   -0.0000
iter: 542 18:28:05    -4.693006  +1.23  -3.73    -0.0000
iter: 543 18:29:04    -4.719239  +1.15  -4.51c   -0.0000
iter: 544 18:30:03    -4.764034  +0.53  -4.21c   -0.0000
iter: 545 18:31:08    -4.778695  -0.15  -4.61c   +0.0000
iter: 546 18:31:53    -4.778038  +0.14  -4.04c   -0.0000
iter: 547 18:32:58    -4.782146  -0.71  -4.40c   -0.0000
iter: 548 18:33:56    -4.782859  -0.63  -4.72c   -0.0000
iter: 549 18:34:40    -4.782799c -0.54  -4.22c   -0.0000
iter: 550 18:35:38    -4.782732c -0.57  -4.36c   -0.0000
iter: 551 18:36:23    -4.783755c -1.64  -4.56c   -0.0000
iter: 552 18:37:22    -4.783936c -1.22  -4.39c   +0.0000
iter: 553 18:38:12    -4.783129c -0.47  -4.72c   -0.0000
iter: 554 18:39:00    -4.784137c -1.78  -4.94c   -0.0000
iter: 555 18:39:38    -4.784196c -3.30  -4.74c   -0.0000
iter: 556 18:40:18    -4.784161c -1.79  -4.31c   -0.0000
iter: 557 18:41:10    -4.784164c -1.71  -4.76c   -0.0000
iter: 558 18:41:56    -4.784226c -2.07  -4.69c   -0.0000
iter: 559 18:42:53    -4.783967c -1.05  -4.47c   -0.0000
iter: 560 18:43:44    -4.784242c -2.24  -4.69c   -0.0000
iter: 561 18:44:37    -4.784246c -1.82  -4.60c   -0.0000
iter: 562 18:45:22    -4.784289c -2.32  -4.67c   -0.0000
iter: 563 18:46:14    -4.784273c -1.95  -4.65c   -0.0000
iter: 564 18:46:54    -4.784272c -1.81  -4.10c   -0.0000
iter: 565 18:47:45    -4.784295c -2.02  -5.04c   -0.0000
iter: 566 18:48:31    -4.784324c -2.54  -5.04c   -0.0000
iter: 567 18:49:30    -4.784206c -1.40  -4.70c   -0.0000
iter: 568 18:50:15    -4.784223c -1.40  -4.66c   -0.0000
iter: 569 18:51:06    -4.784319c -1.74  -4.90c   -0.0000
iter: 570 18:51:52    -4.784256c -1.36  -4.88c   -0.0000
iter: 571 18:52:30    -4.784350c -1.94  -4.73c   -0.0000
iter: 572 18:53:23    -4.784385c -2.89  -5.17c   -0.0000
iter: 573 18:54:02    -4.784392c -2.86  -4.51c   -0.0000
iter: 574 18:54:47    -4.784331c -1.59  -5.03c   -0.0000
iter: 575 18:55:26    -4.784344c -1.67  -4.11c   -0.0000
iter: 576 18:56:04    -4.784409c -2.72  -4.32c   -0.0000
iter: 577 18:56:43    -4.784413c -2.67  -4.61c   -0.0000
iter: 578 18:57:23    -4.784407c -2.30  -4.52c   -0.0000
iter: 579 18:58:07    -4.784412c -2.35  -4.93c   -0.0000
iter: 580 18:58:45    -4.784392c -1.92  -4.69c   -0.0000
iter: 581 18:59:17    -4.784425c -3.13  -4.90c   -0.0000
iter: 582 18:59:56    -4.784427c -3.73  -5.12c   -0.0000
iter: 583 19:00:34    -4.784427c -3.37  -4.88c   -0.0000
iter: 584 19:01:13    -4.784427c -3.16  -4.77c   -0.0000
iter: 585 19:01:51    -4.784425c -2.83  -4.40c   -0.0000
iter: 586 19:02:29    -4.784429c -3.55  -4.89c   -0.0000
iter: 587 19:03:08    -4.784430c -3.54  -4.67c   -0.0000
iter: 588 19:03:41    -4.784430c -3.26  -5.02c   -0.0000
iter: 589 19:04:20    -4.784429c -3.08  -4.74c   -0.0000
iter: 590 19:04:59    -4.784432c -4.37  -4.88c   -0.0000
iter: 591 19:05:38    -4.784431c -3.39  -4.67c   -0.0000
iter: 592 19:06:17    -4.784431c -3.17  -5.01c   -0.0000
iter: 593 19:06:57    -4.784431c -2.97  -4.40c   -0.0000
iter: 594 19:07:36    -4.784434c -3.67  -4.63c   -0.0000
iter: 595 19:08:16    -4.784434c -3.58  -4.76c   -0.0000
iter: 596 19:08:55    -4.784433c -3.08  -4.28c   -0.0000
iter: 597 19:09:34    -4.784426c -2.60  -4.06c   -0.0000
iter: 598 19:10:13    -4.784429c -2.90  -4.15c   -0.0000
iter: 599 19:10:58    -4.784415c -2.88  -4.77c   -0.0000
iter: 600 19:11:51    -4.784188c -1.08  -5.00c   -0.0000
iter: 601 19:12:43    -4.784414c -2.13  -4.82c   -0.0000
iter: 602 19:13:34    -4.784437c -4.44  -4.84c   -0.0000
iter: 603 19:14:14    -4.784437c -4.17  -4.76c   -0.0000
iter: 604 19:15:01    -4.784435c -3.65  -5.29c   -0.0000
iter: 605 19:15:42    -4.784434c -3.24  -4.33c   -0.0000
iter: 606 19:16:23    -4.784432c -2.99  -4.67c   -0.0000
iter: 607 19:17:09    -4.784407c -2.05  -5.01c   -0.0000
iter: 608 19:17:56    -4.784281c -1.41  -4.50c   -0.0000
iter: 609 19:18:41    -4.784389c -2.04  -4.96c   -0.0000
iter: 610 19:19:28    -4.784412c -2.12  -4.73c   -0.0000
iter: 611 19:20:14    -4.784407c -2.42  -4.57c   -0.0000
iter: 612 19:21:00    -4.784386c -1.85  -4.90c   -0.0000
iter: 613 19:21:58    -4.784349c -1.75  -4.97c   -0.0000
iter: 614 19:22:53    -4.784358c -1.61  -4.50c   -0.0000
iter: 615 19:23:47    -4.784435c -3.78  -4.94c   -0.0000
iter: 616 19:24:26    -4.784437c -3.84  -4.24c   -0.0000
iter: 617 19:25:11    -4.784436c -3.81  -5.12c   -0.0000
iter: 618 19:25:51    -4.784438c -4.24  -4.27c   -0.0000
iter: 619 19:26:37    -4.784435c -3.61  -5.05c   -0.0000
iter: 620 19:27:17    -4.784438c -4.44  -4.16c   -0.0000
iter: 621 19:28:04    -4.784435c -3.56  -5.06c   -0.0000
iter: 622 19:28:45    -4.784438c -4.13  -4.23c   -0.0000
iter: 623 19:29:30    -4.784434c -3.46  -5.02c   -0.0000
iter: 624 19:30:15    -4.784438c -4.32  -5.27c   -0.0000
iter: 625 19:30:54    -4.784437c -3.75  -4.19c   -0.0000
iter: 626 19:31:33    -4.784437c -4.34  -4.37c   -0.0000
iter: 627 19:32:13    -4.784437c -3.85  -4.63c   -0.0000
iter: 628 19:32:58    -4.784397c -2.26  -4.62c   -0.0000
iter: 629 19:33:43    -4.784438c -4.77  -4.71c   -0.0000
iter: 630 19:34:22    -4.784438c -4.83  -4.69c   -0.0000
iter: 631 19:35:02    -4.784438c -4.49  -4.38c   -0.0000
iter: 632 19:35:41    -4.784438c -4.84  -4.75c   -0.0000
iter: 633 19:36:20    -4.784437c -4.34  -4.17c   -0.0000
iter: 634 19:36:58    -4.784438c -4.62  -4.35c   -0.0000
iter: 635 19:37:35    -4.784438c -3.98  -4.51c   -0.0000
iter: 636 19:38:13    -4.784438c -5.17  -4.86c   -0.0000
iter: 637 19:38:53    -4.784437c -3.90  -4.24c   -0.0000
iter: 638 19:39:31    -4.784438c -4.55  -4.48c   -0.0000
iter: 639 19:40:11    -4.784437c -3.97  -4.27c   -0.0000
iter: 640 19:40:50    -4.784438c -4.89  -4.50c   -0.0000
iter: 641 19:41:28    -4.784438c -4.38  -4.26c   -0.0000
iter: 642 19:42:08    -4.784438c -4.27  -4.47c   -0.0000
iter: 643 19:42:53    -4.784436c -3.60  -5.24c   -0.0000
iter: 644 19:43:32    -4.784438c -4.21  -4.12c   -0.0000
iter: 645 19:44:12    -4.784435c -3.07  -4.25c   -0.0000
iter: 646 19:44:43    -4.784438c -4.39  -4.47c   -0.0000
iter: 647 19:45:30    -4.784397c -1.90  -5.08c   -0.0000
iter: 648 19:46:15    -4.784437c -3.46  -5.25c   -0.0000
iter: 649 19:46:54    -4.784438c -4.69  -5.09c   -0.0000
iter: 650 19:47:19    -4.784438c -5.90  -5.48c   -0.0000
iter: 651 19:47:59    -4.784438c -3.77  -5.18c   -0.0000
iter: 652 19:48:32    -4.784438c -4.93  -4.84c   -0.0000
iter: 653 19:49:13    -4.784438c -3.81  -4.95c   -0.0000
iter: 654 19:49:47    -4.784438c -4.55  -4.78c   -0.0000
iter: 655 19:50:28    -4.784431c -2.67  -4.43c   -0.0000
iter: 656 19:51:09    -4.784438c -4.70  -4.55c   -0.0000
iter: 657 19:51:49    -4.784438c -4.62  -5.11c   -0.0000
iter: 658 19:52:15    -4.784438c -5.11  -5.26c   -0.0000
iter: 659 19:52:54    -4.784438c -4.23  -5.07c   -0.0000
iter: 660 19:53:20    -4.784438c -4.64  -5.09c   -0.0000
iter: 661 19:53:47    -4.784438c -5.15  -5.76c   -0.0000
iter: 662 19:54:13    -4.784438c -5.11  -5.68c   -0.0000
iter: 663 19:54:52    -4.784438c -5.22  -5.13c   -0.0000
iter: 664 19:55:18    -4.784438c -5.16  -5.62c   -0.0000
iter: 665 19:55:44    -4.784438c -5.21  -5.26c   -0.0000
iter: 666 19:56:18    -4.784438c -5.22  -4.86c   -0.0000
iter: 667 19:56:58    -4.784438c -4.98  -5.00c   -0.0000
iter: 668 19:57:37    -4.784438c -4.82  -5.20c   -0.0000
iter: 669 19:58:17    -4.784438c -4.46  -4.65c   -0.0000
iter: 670 19:58:57    -4.784436c -3.97  -4.24c   -0.0000
iter: 671 19:59:56    -4.784298c -2.04  -4.48c   -0.0000
iter: 672 20:00:57    -4.784420c -3.03  -4.63c   -0.0000
iter: 673 20:01:42    -4.784435c -3.72  -5.02c   -0.0000
iter: 674 20:02:48    -4.784103c -1.79  -5.03c   -0.0000
iter: 675 20:03:53    -4.784438c -4.49  -4.88c   -0.0000
iter: 676 20:04:39    -4.784436c -3.94  -5.00c   -0.0000
iter: 677 20:05:44    -4.784065c -1.79  -4.94c   -0.0000
iter: 678 20:06:49    -4.784422c -3.15  -4.95c   -0.0000
iter: 679 20:07:34    -4.784438c -4.37  -4.83c   -0.0000
iter: 680 20:08:47    -4.783651c -1.49  -4.53c   -0.0000
iter: 681 20:09:51    -4.784433c -3.65  -4.65c   -0.0000
iter: 682 20:10:50    -4.784434c -3.73  -4.79c   -0.0000
iter: 683 20:11:16    -4.784434c -3.73  -5.50c   -0.0000
iter: 684 20:12:20    -4.781190c -0.43  -4.71c   -0.0000
iter: 685 20:13:24    -4.784431c -3.38  -4.51c   -0.0000
iter: 686 20:14:22    -4.784432c -3.12  -4.77c   -0.0000
iter: 687 20:15:07    -4.784437c -3.44  -4.96c   -0.0000
iter: 688 20:15:45    -4.784437c -3.68  -4.43c   -0.0000
iter: 689 20:16:11    -4.784438c -4.48  -5.80c   -0.0000
iter: 690 20:16:51    -4.784438c -4.20  -4.80c   -0.0000
iter: 691 20:17:30    -4.784438c -4.79  -4.74c   -0.0000
iter: 692 20:18:09    -4.784438c -4.10  -4.52c   -0.0000
iter: 693 20:18:40    -4.784438c -4.65  -4.95c   -0.0000
iter: 694 20:19:19    -4.784438c -4.05  -4.66c   -0.0000
iter: 695 20:19:58    -4.784438c -4.28  -4.98c   -0.0000
iter: 696 20:20:37    -4.784438c -5.36  -4.87c   -0.0000
iter: 697 20:21:09    -4.784438c -5.01  -5.08c   -0.0000
iter: 698 20:21:47    -4.784438c -4.06  -4.70c   -0.0000
iter: 699 20:22:26    -4.784438c -4.64  -4.57c   -0.0000
iter: 700 20:23:07    -4.784437c -3.56  -4.75c   -0.0000
iter: 701 20:23:39    -4.784438c -5.12  -4.39c   -0.0000
iter: 702 20:24:17    -4.784438c -4.74  -4.73c   -0.0000
iter: 703 20:24:56    -4.784438c -3.69  -4.77c   -0.0000
iter: 704 20:25:35    -4.784438c -4.63  -4.70c   -0.0000
iter: 705 20:26:15    -4.784438c -4.50  -4.70c   -0.0000
iter: 706 20:26:54    -4.784438c -4.54  -4.60c   -0.0000
iter: 707 20:27:33    -4.784438c -4.66  -4.75c   -0.0000
iter: 708 20:28:05    -4.784438c -3.84  -4.74c   -0.0000
iter: 709 20:28:38    -4.784438c -5.46  -4.81c   -0.0000
iter: 710 20:29:12    -4.784438c -4.20  -4.73c   -0.0000
iter: 711 20:29:45    -4.784438c -4.86  -4.70c   -0.0000
iter: 712 20:30:25    -4.784436c -3.31  -4.60c   -0.0000
iter: 713 20:31:05    -4.784438c -5.22  -4.66c   -0.0000
iter: 714 20:31:37    -4.784438c -5.41  -4.65c   -0.0000
iter: 715 20:32:10    -4.784438c -4.44  -4.83c   -0.0000
iter: 716 20:32:43    -4.784438c -4.72  -5.09c   -0.0000
iter: 717 20:33:22    -4.784437c -3.62  -4.65c   -0.0000
iter: 718 20:34:00    -4.784438c -5.01  -4.74c   -0.0000
iter: 719 20:34:32    -4.784438c -4.13  -4.62c   -0.0000
iter: 720 20:35:04    -4.784438c -5.46  -5.10c   -0.0000
iter: 721 20:35:36    -4.784438c -4.19  -4.73c   -0.0000
iter: 722 20:36:13    -4.784438c -3.81  -5.03c   -0.0000
iter: 723 20:36:45    -4.784438c -4.78  -4.69c   -0.0000
iter: 724 20:37:24    -4.784438c -3.90  -4.80c   +0.0000
iter: 725 20:38:03    -4.784438c -4.49  -4.86c   +0.0000
iter: 726 20:38:41    -4.784438c -4.04  -4.90c   +0.0000
iter: 727 20:39:12    -4.784438c -5.29  -4.56c   +0.0000
iter: 728 20:39:56    -4.784425c -2.43  -4.86c   -0.0000
iter: 729 20:40:36    -4.784438c -4.59  -4.42c   -0.0000
iter: 730 20:41:15    -4.784438c -3.92  -4.74c   -0.0000
iter: 731 20:41:45    -4.784438c -4.27  -4.77c   -0.0000
iter: 732 20:42:24    -4.784438c -4.07  -5.16c   -0.0000
iter: 733 20:43:01    -4.784438c -4.92  -5.18c   -0.0000
iter: 734 20:43:33    -4.784438c -5.13  -4.83c   -0.0000
iter: 735 20:44:46    -4.779347  +0.24  -3.75    -0.0000
iter: 736 20:45:55    -4.784437  -3.75  -4.20c   -0.0000
iter: 737 20:46:37    -4.784435  -3.12  -4.75c   -0.0000
iter: 738 20:47:23    -4.784438c -5.94  -4.99c   -0.0000
iter: 739 20:47:55    -4.784438c -6.57  -5.26c   -0.0000
iter: 740 20:49:06    -4.769988  +0.59  -3.95    -0.0000
iter: 741 20:50:23    -4.784438  -4.16  -3.59    -0.0000
iter: 742 20:50:54    -4.784438  -3.89  -4.58c   -0.0000
iter: 743 20:51:31    -4.784438c -4.93  -5.09c   -0.0000
iter: 744 20:52:03    -4.784438c -5.19  -5.00c   -0.0000
iter: 745 20:52:35    -4.784438c -4.41  -4.82c   -0.0000
iter: 746 20:53:33    -4.783827c -0.84  -4.13c   -0.0000
iter: 747 20:54:38    -4.784438c -3.97  -5.04c   -0.0000
iter: 748 20:55:17    -4.784437c -3.45  -4.62c   -0.0000
iter: 749 20:55:55    -4.784438c -3.78  -4.89c   -0.0000
iter: 750 20:56:34    -4.784437c -3.48  -4.81c   -0.0000
iter: 751 20:57:05    -4.784438c -5.40  -4.64c   -0.0000
iter: 752 20:57:43    -4.784422c -2.29  -4.26c   -0.0000
iter: 753 20:58:23    -4.784438c -3.95  -4.34c   -0.0000
iter: 754 20:59:02    -4.784438c -4.52  -4.79c   -0.0000
iter: 755 20:59:29    -4.784438c -4.89  -6.36c   -0.0000
iter: 756 21:00:08    -4.784438c -3.76  -5.02c   -0.0000
iter: 757 21:00:41    -4.784438c -5.52  -4.65c   -0.0000
iter: 758 21:01:25    -4.784188c -1.11  -4.29c   -0.0000
iter: 759 21:02:11    -4.784438c -4.06  -4.30c   -0.0000
iter: 760 21:02:43    -4.784438c -5.42  -4.61c   -0.0000
iter: 761 21:03:29    -4.784427c -2.47  -4.84c   -0.0000
iter: 762 21:04:15    -4.784437c -3.49  -4.66c   -0.0000
iter: 763 21:04:55    -4.784438c -6.28  -4.80c   -0.0000
iter: 764 21:05:33    -4.784438c -4.18  -4.93c   -0.0000
iter: 765 21:06:05    -4.784438c -4.42  -5.09c   -0.0000
iter: 766 21:06:37    -4.784438c -4.84  -4.84c   -0.0000
iter: 767 21:07:10    -4.784438c -5.77  -4.85c   -0.0000
iter: 768 21:07:42    -4.784437c -3.43  -4.57c   -0.0000
iter: 769 21:08:21    -4.784438c -5.17  -5.02c   -0.0000
iter: 770 21:08:59    -4.784438c -4.27  -5.10c   -0.0000
iter: 771 21:09:45    -4.784429c -2.56  -4.94c   -0.0000
iter: 772 21:10:23    -4.784438c -5.64  -4.20c   -0.0000
iter: 773 21:11:03    -4.784437c -3.61  -4.85c   -0.0000
iter: 774 21:11:43    -4.784438c -5.84  -5.02c   -0.0000
iter: 775 21:12:16    -4.784438c -5.96  -5.17c   -0.0000
iter: 776 21:12:55    -4.784438c -4.18  -4.99c   -0.0000
iter: 777 21:13:27    -4.784438c -4.79  -4.80c   -0.0000
iter: 778 21:13:59    -4.784438c -5.56  -4.87c   -0.0000
iter: 779 21:14:37    -4.784438c -4.40  -5.02c   -0.0000
iter: 780 21:15:15    -4.784436c -3.27  -4.64c   -0.0000
iter: 781 21:15:54    -4.784438c -5.12  -4.57c   -0.0000
iter: 782 21:16:33    -4.784435c -3.08  -4.39c   -0.0000
iter: 783 21:17:12    -4.784438c -4.00  -4.73c   -0.0000
iter: 784 21:18:11    -4.784235c -1.22  -4.59c   -0.0000
iter: 785 21:19:07    -4.784438c -3.68  -4.50c   -0.0000
iter: 786 21:19:46    -4.784438c -4.68  -4.98c   -0.0000
iter: 787 21:20:24    -4.784438c -4.29  -4.94c   -0.0000
iter: 788 21:20:56    -4.784438c -4.78  -5.32c   -0.0000
iter: 789 21:21:29    -4.784438c -5.51  -4.74c   -0.0000
iter: 790 21:22:06    -4.784438c -4.18  -4.96c   -0.0000
iter: 791 21:22:44    -4.784430c -2.66  -4.52c   -0.0000
iter: 792 21:23:22    -4.784438c -5.27  -4.40c   -0.0000
iter: 793 21:23:47    -4.784438c -6.01  -5.87c   -0.0000
iter: 794 21:24:31    -4.784429c -2.87  -5.12c   -0.0000
iter: 795 21:25:10    -4.784438c -4.81  -3.93    -0.0000
iter: 796 21:25:55    -4.784436c -3.81  -5.03c   -0.0000
iter: 797 21:26:33    -4.784438c -4.50  -4.21c   -0.0000
iter: 798 21:27:10    -4.784436c -3.57  -3.94    -0.0000
iter: 799 21:27:49    -4.784437c -3.89  -4.45c   -0.0000
iter: 800 21:28:48    -4.784411c -2.25  -4.82c   -0.0000
iter: 801 21:29:41    -4.784438c -4.73  -4.70c   -0.0000
iter: 802 21:30:20    -4.784438c -4.50  -4.75c   -0.0000
iter: 803 21:30:58    -4.784438c -4.77  -4.64c   -0.0000
iter: 804 21:31:29    -4.784438c -4.65  -5.00c   -0.0000
iter: 805 21:32:09    -4.784438c -4.42  -4.52c   -0.0000
iter: 806 21:32:48    -4.784438c -4.96  -5.07c   -0.0000
iter: 807 21:33:27    -4.784438c -3.84  -4.68c   -0.0000
iter: 808 21:34:05    -4.784438c -4.13  -5.05c   -0.0000
iter: 809 21:34:44    -4.784434c -3.07  -4.14c   -0.0000
iter: 810 21:35:24    -4.784438c -4.96  -4.27c   -0.0000
iter: 811 21:36:02    -4.784438c -4.73  -4.75c   -0.0000
iter: 812 21:36:40    -4.784438c -5.93  -5.23c   -0.0000
iter: 813 21:37:19    -4.784438c -4.36  -4.75c   -0.0000
iter: 814 21:37:58    -4.784438c -5.48  -5.05c   -0.0000
iter: 815 21:38:37    -4.784438c -4.69  -4.80c   -0.0000
iter: 816 21:39:16    -4.784438c -6.34  -5.06c   -0.0000
iter: 817 21:40:02    -4.784436c -3.49  -5.10c   -0.0000
iter: 818 21:40:48    -4.784438c -5.78  -5.15c   -0.0000
iter: 819 21:41:26    -4.784438c -6.06  -5.04c   -0.0000
iter: 820 21:42:05    -4.784438c -5.19  -5.15c   -0.0000
iter: 821 21:42:37    -4.784438c -5.54  -4.98c   -0.0000
iter: 822 21:43:16    -4.784434c -3.10  -4.22c   -0.0000
iter: 823 21:43:56    -4.784438c -4.47  -4.29c   -0.0000
iter: 824 21:44:35    -4.784438c -3.83  -4.93c   -0.0000
iter: 825 21:45:06    -4.784438c -5.40  -4.56c   -0.0000
iter: 826 21:45:32    -4.784438c -5.03  -5.94c   -0.0000
iter: 827 21:45:57    -4.784438c -5.49  -6.17c   -0.0000
iter: 828 21:46:23    -4.784438c -5.83  -6.10c   -0.0000
iter: 829 21:46:56    -4.784438c -5.44  -4.98c   -0.0000
iter: 830 21:47:35    -4.784438c -4.39  -5.04c   -0.0000
iter: 831 21:48:15    -4.784438c -5.53  -5.27c   -0.0000
iter: 832 21:48:55    -4.784438c -6.70  -5.35c   -0.0000
iter: 833 21:49:20    -4.784438c -5.60  -6.37c   -0.0000
iter: 834 21:49:47    -4.784438c -6.11  -7.10c   -0.0000
iter: 835 21:50:13    -4.784438c -7.38  -6.83c   -0.0000
iter: 836 21:50:39    -4.784438c -7.41c -6.73c   -0.0000

Occupied states converged after 1015 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  21:50:49   -6.930473     1.7e+01
iter:   2  21:51:02   -7.068626     3.4e+01
iter:   3  21:51:16   -7.449955     8.0e+01
iter:   4  21:51:30   -7.682664     1.3e+02
iter:   5  21:51:44   -7.748256     2.2e+02
iter:   6  21:51:58   -7.676831     2.9e+02
iter:   7  21:52:13   -7.468177     3.8e+02
iter:   8  21:52:28   -7.685529     2.8e+02
iter:   9  21:52:41   -7.772252     1.7e+02
iter:  10  21:52:54   -7.812755     1.0e+02
iter:  11  21:53:08   -7.879024     2.3e+01
iter:  12  21:53:21   -7.838213     3.0e+01
iter:  13  21:53:34   -7.933098     1.5e+01
iter:  14  21:53:47   -8.016277     1.6e+01
iter:  15  21:54:00   -7.985565     6.3e+00
iter:  16  21:54:14   -7.938647     1.3e+01
iter:  17  21:54:27   -7.908604     5.9e+01
iter:  18  21:54:41   -7.895624     4.6e+01
iter:  19  21:54:53   -7.939356     1.8e+01
iter:  20  21:55:07   -7.974353     3.4e+00
iter:  21  21:55:21   -8.009744     2.3e+00
iter:  22  21:55:36   -8.014139     8.1e+01
iter:  23  21:55:50   -8.026643     7.6e+01
iter:  24  21:56:04   -8.060849     6.2e+00
iter:  25  21:56:17   -8.044471     3.9e+00
iter:  26  21:56:30   -8.049191     5.3e-01
iter:  27  21:56:44   -8.053280     4.0e+00
iter:  28  21:56:58   -8.059739     1.0e+00
iter:  29  21:57:12   -8.048868     1.7e+01
iter:  30  21:57:25   -8.054338     1.1e+00
iter:  31  21:57:39   -8.056212     1.5e+00
iter:  32  21:57:53   -8.055363     4.1e-01
iter:  33  21:58:07   -8.052774     6.3e+00
iter:  34  21:58:21   -8.054873     1.4e+00
iter:  35  21:58:34   -8.058968     1.8e+00
iter:  36  21:58:48   -8.061114     4.4e-01
iter:  37  21:59:01   -8.052503     6.5e+00
iter:  38  21:59:14   -8.055736     1.2e+00
iter:  39  21:59:28   -8.058678     4.8e-01
iter:  40  21:59:42   -8.058311     1.7e-01
iter:  41  21:59:54   -8.052690     3.3e+00
iter:  42  22:00:08   -8.052900     5.8e-01
iter:  43  22:00:21   -8.053740     2.4e-01
iter:  44  22:00:34   -8.052996     3.7e-01
iter:  45  22:00:48   -8.049158     1.7e+00
iter:  46  22:01:01   -8.038931     2.0e+01
iter:  47  22:01:15   -8.048865     4.9e-01
iter:  48  22:01:28   -8.049164     8.7e-02
iter:  49  22:01:42   -8.048363     2.9e-01
iter:  50  22:01:55   -8.046950     1.7e-01
iter:  51  22:02:10   -8.044029     2.2e+00
iter:  52  22:02:24   -8.044766     6.2e-02
iter:  53  22:02:37   -8.045033     6.2e-03
iter:  54  22:02:50   -8.044890     3.6e-02
iter:  55  22:03:03   -8.044595     1.2e-01
iter:  56  22:03:16   -8.043562     9.5e-01
iter:  57  22:03:29   -8.044119     2.7e-02
iter:  58  22:03:41   -8.044179     8.1e-03
iter:  59  22:03:50   -8.044103     1.2e-02
iter:  60  22:04:00   -8.043888     3.4e-02
iter:  61  22:04:10   -8.042776     1.1e+00
iter:  62  22:04:20   -8.043174     5.5e-02
iter:  63  22:04:29   -8.043240     5.3e-03
iter:  64  22:04:38   -8.043112     4.0e-02
iter:  65  22:04:47   -8.043079     5.6e-02
iter:  66  22:04:57   -8.042535     3.9e-01
iter:  67  22:05:06   -8.042690     1.9e-02
iter:  68  22:05:16   -8.042642     4.9e-02
iter:  69  22:05:25   -8.041798     2.9e-01
iter:  70  22:05:34   -8.038861     7.5e-01
iter:  71  22:05:43   -8.031111     8.7e-01
iter:  72  22:05:53   -8.020972     1.4e+00
iter:  73  22:06:02   -8.012037     3.9e-01
iter:  74  22:06:12   -8.008408     1.1e+00
iter:  75  22:06:20   -8.012271     2.9e+00
iter:  76  22:06:30   -8.010663     8.1e+00
iter:  77  22:06:39   -8.010693     1.8e+00
iter:  78  22:06:48   -8.014860     3.0e-01
iter:  79  22:06:58   -8.017869     8.0e-01
iter:  80  22:07:08   -8.021760     3.2e-01
iter:  81  22:07:17   -8.023781     1.2e-01
iter:  82  22:07:27   -8.024418     8.1e-01
iter:  83  22:07:36   -8.022140     2.8e+00
iter:  84  22:07:45   -8.022426     6.4e-01
iter:  85  22:07:55   -8.020965     8.3e-01
iter:  86  22:08:04   -8.020414     3.6e-01
iter:  87  22:08:13   -8.007696     2.4e+01
iter:  88  22:08:23   -8.016518     6.1e-01
iter:  89  22:08:32   -8.016924     2.1e+00
iter:  90  22:08:42   -8.016554     2.1e-01
iter:  91  22:08:51   -8.013408     4.0e+00
iter:  92  22:09:00   -8.014429     4.1e-01
iter:  93  22:09:10   -8.014470     7.4e-02
iter:  94  22:09:19   -8.014122     9.5e-02
iter:  95  22:09:29   -8.013540     5.3e-01
iter:  96  22:09:39   -8.010842     5.6e+00
iter:  97  22:09:48   -8.013357     1.3e-01
iter:  98  22:09:58   -8.013392     3.2e-02
iter:  99  22:10:07   -8.012844     1.7e-01
iter: 100  22:10:17   -8.012288     2.0e-01
iter: 101  22:10:27   -8.011048     7.8e-02
iter: 102  22:10:36   -8.010898     9.5e-03
iter: 103  22:10:46   -8.010682     1.7e-02
iter: 104  22:10:55   -8.010141     2.8e-02
iter: 105  22:11:04   -8.008941     9.2e-02
iter: 106  22:11:14   -8.009092     1.3e-02
iter: 107  22:11:24   -8.009106     1.2e-02
iter: 108  22:11:33   -8.008849     1.8e-02
iter: 109  22:11:43   -8.008179     3.7e-01
iter: 110  22:11:53   -8.008082     3.9e-02
iter: 111  22:12:02   -8.008006     1.2e-02
iter: 112  22:12:12   -8.007720     3.5e-02
iter: 113  22:12:21   -8.007343     5.9e-02
iter: 114  22:12:31   -8.006986     2.1e-02
iter: 115  22:12:40   -8.007042     4.7e-03
iter: 116  22:12:49   -8.006971     1.3e-02
iter: 117  22:12:58   -8.006698     1.5e-02
iter: 118  22:13:08   -8.005044     1.4e+00
iter: 119  22:13:17   -8.005426     5.0e-02
iter: 120  22:13:26   -8.005391     1.1e-02
iter: 121  22:13:36   -8.004937     6.0e-02
iter: 122  22:13:45   -8.004576     1.4e-01
iter: 123  22:13:54   -8.004025     6.0e-02
iter: 124  22:14:04   -8.004148     1.2e-02
iter: 125  22:14:13   -8.004166     3.6e-02
iter: 126  22:14:22   -8.003964     2.1e-02
iter: 127  22:14:32   -8.002746     8.9e-01
iter: 128  22:14:41   -8.002817     7.5e-02
iter: 129  22:14:51   -8.002674     1.8e-02
iter: 130  22:15:01   -8.002001     7.9e-02
iter: 131  22:15:11   -8.000828     1.6e-01
iter: 132  22:15:20   -7.997328     4.8e-01
iter: 133  22:15:30   -7.996440     7.7e-02
iter: 134  22:15:39   -7.996885     4.8e-02
iter: 135  22:15:49   -7.995508     6.5e-02
iter: 136  22:15:59   -7.993364     4.7e-01
iter: 137  22:16:08   -7.991053     9.9e-02
iter: 138  22:16:18   -7.991719     5.0e-02
iter: 139  22:16:28   -7.991083     1.5e-01
iter: 140  22:16:37   -7.990083     5.4e-02
iter: 141  22:16:46   -7.989126     5.1e-02
iter: 142  22:16:55   -7.984604     3.7e+00
iter: 143  22:17:05   -7.983356     1.3e+00
iter: 144  22:17:14   -7.985073     1.7e-01
iter: 145  22:17:24   -7.985341     7.8e-02
iter: 146  22:17:33   -7.983670     1.1e+00
iter: 147  22:17:42   -7.980534     8.4e-01
iter: 148  22:17:51   -7.978283     2.5e-01
iter: 149  22:18:00   -7.974714     6.7e-02
iter: 150  22:18:10   -7.971223     1.3e-01
iter: 151  22:18:19   -7.963723     8.4e+00
iter: 152  22:18:28   -7.966660     5.0e-01
iter: 153  22:18:38   -7.969272     2.5e-02
iter: 154  22:18:47   -7.968715     5.5e-02
iter: 155  22:18:57   -7.966350     2.0e+00
iter: 156  22:19:06   -7.965617     1.6e-01
iter: 157  22:19:16   -7.966323     3.3e-02
iter: 158  22:19:25   -7.966470     1.7e-02
iter: 159  22:19:35   -7.965703     7.2e-02
iter: 160  22:19:44   -7.962784     9.1e-01
iter: 161  22:19:54   -7.962384     1.9e-01
iter: 162  22:20:04   -7.961566     7.4e-02
iter: 163  22:20:13   -7.959933     2.4e-01
iter: 164  22:20:22   -7.957403     2.4e-01
iter: 165  22:20:32   -7.953612     3.8e-01
iter: 166  22:20:42   -7.954694     4.7e-02
iter: 167  22:20:51   -7.955025     8.6e-02
iter: 168  22:21:00   -7.953829     4.4e-01
iter: 169  22:21:10   -7.950805     2.4e+00
iter: 170  22:21:19   -7.951490     9.6e-02
iter: 171  22:21:28   -7.951404     1.8e-01
iter: 172  22:21:38   -7.950096     6.8e-02
iter: 173  22:21:47   -7.948709     5.7e-01
iter: 174  22:21:56   -7.947385     6.5e-02
iter: 175  22:22:06   -7.946650     1.1e-01
iter: 176  22:22:15   -7.946217     1.3e-01
iter: 177  22:22:25   -7.944167     8.1e-01
iter: 178  22:22:34   -7.942236     1.5e+00
iter: 179  22:22:44   -7.943791     3.7e-02
iter: 180  22:22:54   -7.943904     4.9e-03
iter: 181  22:23:03   -7.943748     9.5e-02
iter: 182  22:23:13   -7.943246     1.1e-01
iter: 183  22:23:22   -7.942032     1.9e-01
iter: 184  22:23:32   -7.941664     1.6e-02
iter: 185  22:23:41   -7.941278     3.7e-02
iter: 186  22:23:50   -7.940722     3.4e-02
iter: 187  22:24:00   -7.940207     1.0e-02
iter: 188  22:24:10   -7.940234     5.7e-03
iter: 189  22:24:19   -7.939965     1.2e-01
iter: 190  22:24:28   -7.939198     6.5e-01
iter: 191  22:24:38   -7.939615     1.9e-02
iter: 192  22:24:48   -7.939662     5.2e-03
iter: 193  22:24:58   -7.939619     1.0e-01
iter: 194  22:25:07   -7.939521     1.4e-01
iter: 195  22:25:16   -7.939055     2.1e-01
iter: 196  22:25:26   -7.939211     1.2e-02
iter: 197  22:25:35   -7.939239     9.1e-03
iter: 198  22:25:44   -7.939076     2.0e-02
iter: 199  22:25:54   -7.938726     6.1e-02
iter: 200  22:26:04   -7.937579     1.8e-01
iter: 201  22:26:14   -7.937578     2.4e-02
iter: 202  22:26:23   -7.937447     1.3e-02
iter: 203  22:26:32   -7.936893     2.5e-02
iter: 204  22:26:42   -7.936121     1.9e-01
iter: 205  22:26:51   -7.936036     1.5e-02
iter: 206  22:27:00   -7.936025     6.0e-03
iter: 207  22:27:09   -7.935839     2.0e-02
iter: 208  22:27:19   -7.935654     1.1e-02
iter: 209  22:27:28   -7.935137     1.7e-01
iter: 210  22:27:38   -7.935404     3.9e-03
iter: 211  22:27:47   -7.935421     2.7e-03
iter: 212  22:27:56   -7.935313     8.7e-03
iter: 213  22:28:06   -7.935042     6.5e-02
iter: 214  22:28:15   -7.934960     1.2e-02
iter: 215  22:28:25   -7.934711     2.5e-03
iter: 216  22:28:34   -7.934301     1.3e-02
iter: 217  22:28:44   -7.933739     1.3e-02
iter: 218  22:28:53   -7.932917     3.3e-02
iter: 219  22:29:02   -7.933107     1.5e-03
iter: 220  22:29:12   -7.933172     5.0e-03
iter: 221  22:29:21   -7.933087     7.2e-03
iter: 222  22:29:31   -7.932756     1.6e-01
iter: 223  22:29:40   -7.932812     5.8e-03
iter: 224  22:29:50   -7.932776     9.7e-04
iter: 225  22:29:59   -7.932620     3.6e-03
iter: 226  22:30:09   -7.932491     4.9e-03
iter: 227  22:30:18   -7.932034     1.7e-01
iter: 228  22:30:28   -7.932148     3.0e-03
iter: 229  22:30:37   -7.932149     4.5e-04

Unoccupied orbitals converged after 229 iterations

Converged after 836 iterations.

Dipole moment: (-0.000396, 0.000003, 0.192628) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.653073)
   1 H  ( 0.000000,  0.000000,  0.006577)
   2 H  ( 0.000000,  0.000000,  0.006577)

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

Kinetic:        +11.843638
Potential:      -10.545023
External:        +0.000000
XC:              -6.421836
Entropy (-ST):   +0.000000
Local:           +0.338782
SIC:             +0.000000
--------------------------
Free energy:     -4.784438
Extrapolated:    -4.784438

Spin contamination: 0.977237 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.76068    1.00000    -34.29487    1.00000
    1    -20.42990    1.00000    -20.93338    1.00000
    2    -16.53655    1.00000    -17.23761    1.00000
    3    -13.40612    0.00000    -17.22366    1.00000
    4     -4.11235    0.00000     -4.00413    0.00000
    5     -2.19916    0.00000     -1.91210    0.00000
    6     -1.63391    1.00000     -0.18291    0.00000
    7     -1.07497    0.00000      0.00840    0.00000
    8     -0.81380    0.00000      0.37519    0.00000
    9     -0.37696    0.00000      0.39728    0.00000
   10     -0.28963    0.00000      0.66877    0.00000
   11     -0.16883    0.00000      0.69571    0.00000
   12     -0.08439    0.00000      0.74203    0.00000
   13      0.03763    0.00000      0.77758    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.381     0.381   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.869     0.005   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:                                0.160     0.160   0.0% |
 Hartree integrate/restrict:                 0.172     0.172   0.0% |
 Poisson:                                    0.666     0.041   0.0% |
  Communicate from 1D:                       0.115     0.115   0.0% |
  Communicate from 2D:                       0.104     0.104   0.0% |
  Communicate to 1D:                         0.095     0.095   0.0% |
  Communicate to 2D:                         0.110     0.110   0.0% |
  FFT 1D:                                    0.073     0.073   0.0% |
  FFT 2D:                                    0.128     0.128   0.0% |
 XC 3D grid:                                 2.839     2.839   0.0% |
 vbar:                                       0.027     0.027   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               36779.461    80.954   0.2% |
 Apply hamiltonian:                          1.076     1.076   0.0% |
 Direct Minimisation step:               36603.327  1769.081   4.8% |-|
  Get Search Direction:                  14591.128 14591.128  39.6% |---------------|
  Gradient unoccupied orbitals:            330.214    84.430   0.2% |
   Apply hamiltonian:                      199.223   199.223   0.5% |
   Orthonormalize:                          46.562     0.130   0.0% |
    calc_s_matrix:                           8.033     8.033   0.0% |
    inverse-cholesky:                       18.494    18.494   0.1% |
    projections:                             0.060     0.060   0.0% |
    rotate_psi_s:                           19.844    19.844   0.1% |
  Inner loop:                            19721.996   855.571   2.3% ||
   Energy and gradients:                  5210.371    67.514   0.2% |
    Unitary gradients:                     493.746   493.746   1.3% ||
    e/g grid calculations:                4649.111   116.357   0.3% |
     Apply hamiltonian:                   4532.754  4532.754  12.3% |----|
   Unitary matrix:                           2.323     2.323   0.0% |
   Update Kohn-Sham energy:              13653.732     0.285   0.0% |
    Density:                              1203.588     0.176   0.0% |
     Atomic density matrices:              212.146   212.146   0.6% |
     Mix:                                  840.298   840.298   2.3% ||
     Multipole moments:                     49.378    49.378   0.1% |
     Pseudo density:                       101.589   101.417   0.3% |
      Symmetrize density:                    0.172     0.172   0.0% |
    Hamiltonian:                         12449.860     8.104   0.0% |
     Atomic:                                 1.439     1.425   0.0% |
      XC Correction:                         0.014     0.014   0.0% |
     Calculate atomic Hamiltonians:          1.386     1.386   0.0% |
     Communicate:                          433.107   433.107   1.2% |
     Hartree integrate/restrict:           412.148   412.148   1.1% |
     New Kinetic Energy:                  1388.689  1388.689   3.8% |-|
     Poisson:                             1754.508   116.663   0.3% |
      Communicate from 1D:                 269.628   269.628   0.7% |
      Communicate from 2D:                 276.365   276.365   0.8% |
      Communicate to 1D:                   272.904   272.904   0.7% |
      Communicate to 2D:                   299.382   299.382   0.8% |
      FFT 1D:                              154.429   154.429   0.4% |
      FFT 2D:                              365.137   365.137   1.0% |
     XC 3D grid:                          8424.263  8424.263  22.9% |--------|
     vbar:                                  26.217    26.217   0.1% |
  Orthonormalize:                          190.907     0.500   0.0% |
   calc_s_matrix:                           34.282    34.282   0.1% |
   inverse-cholesky:                        75.346    75.346   0.2% |
   projections:                              0.161     0.161   0.0% |
   rotate_psi_s:                            80.618    80.618   0.2% |
 Inner loop:                                44.270     1.263   0.0% |
  Energy and gradients:                     10.972     0.155   0.0% |
   Unitary gradients:                        1.261     1.261   0.0% |
   e/g grid calculations:                    9.556     0.255   0.0% |
    Apply hamiltonian:                       9.302     9.302   0.0% |
  Unitary matrix:                            0.004     0.004   0.0% |
  Update Kohn-Sham energy:                  32.031     0.000   0.0% |
   Density:                                  2.855     0.000   0.0% |
    Atomic density matrices:                 0.598     0.598   0.0% |
    Mix:                                     1.894     1.894   0.0% |
    Multipole moments:                       0.117     0.117   0.0% |
    Pseudo density:                          0.246     0.246   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             29.176     0.015   0.0% |
    Atomic:                                  0.002     0.002   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.003     0.003   0.0% |
    Communicate:                             1.130     1.130   0.0% |
    Hartree integrate/restrict:              1.015     1.015   0.0% |
    New Kinetic Energy:                      3.190     3.190   0.0% |
    Poisson:                                 4.288     0.314   0.0% |
     Communicate from 1D:                    0.732     0.732   0.0% |
     Communicate from 2D:                    0.827     0.827   0.0% |
     Communicate to 1D:                      0.578     0.578   0.0% |
     Communicate to 2D:                      0.697     0.697   0.0% |
     FFT 1D:                                 0.296     0.296   0.0% |
     FFT 2D:                                 0.844     0.844   0.0% |
    XC 3D grid:                             19.458    19.458   0.1% |
    vbar:                                    0.074     0.074   0.0% |
 Orthonormalize:                             0.335     0.000   0.0% |
  Orthonormalize:                            0.335     0.001   0.0% |
   calc_s_matrix:                            0.036     0.036   0.0% |
   inverse-cholesky:                         0.095     0.095   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.203     0.203   0.0% |
 Subspace diag:                             49.499     0.009   0.0% |
  calc_h_matrix:                            43.782     2.144   0.0% |
   Apply hamiltonian:                       41.637    41.637   0.1% |
  diagonalize:                               2.781     2.781   0.0% |
  rotate_psi:                                2.928     2.928   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      28.557    28.557   0.1% |
-------------------------------------------------------------------
Total:                                             36812.269 100.0%

Memory usage: 3.10 GiB
Date: Thu Aug 17 22:31:28 2023
