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

User:   aes38@compute-43
Date:   Mon Oct  2 15:13:27 2023
Arch:   x86_64
Pid:    3697356
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

species:
  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: 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 

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 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: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.13 MiB
  Calculator: 29.81 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.35 MiB
      Arrays: 8.35 MiB
      XC: 0.00 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}
  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.)

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
 

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: 239.10 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 15:14:02   -13.815388  -0.47  -3.90    -2.0000           5
iter:   2 15:14:09   -13.826323  -0.91  -4.36c   -2.0000           5
iter:   3 15:14:18   -13.824894  -0.13  -3.08    -2.0000           6
iter:   4 15:14:24   -13.827229c -1.15  -3.68    -2.0000           4
iter:   5 15:14:32   -13.827561c -1.50  -4.23c   -2.0000           6
iter:   6 15:14:38   -13.827581c -1.19  -4.26c   -2.0000           4
iter:   7 15:14:44   -13.827444c -0.99  -3.81    -2.0000           4
iter:   8 15:14:52   -13.827746c -1.49  -3.66    -2.0000           6
iter:   9 15:14:56   -13.827821c -1.89  -4.46c   -2.0000           2
iter:  10 15:14:59   -13.827818c -2.16  -3.94    -2.0000           2
iter:  11 15:15:03   -13.827788c -2.11  -3.30    -2.0000           3
iter:  12 15:15:05   -13.827763c -2.26  -3.89    -2.0000           1
iter:  13 15:15:08   -13.827793c -2.46  -3.96    -2.0000           2
iter:  14 15:15:13   -13.827808c -2.59  -3.24    -2.0000           3
iter:  15 15:15:16   -13.827821c -2.68  -4.03c   -2.0000           2
iter:  16 15:15:20   -13.827827c -2.89  -3.32    -2.0000           3
iter:  17 15:15:22   -13.827823c -3.28  -4.73c   -2.0000           1
iter:  18 15:15:24   -13.827819c -3.39  -4.58c   -2.0000           1
iter:  19 15:15:26   -13.827819c -3.19  -4.54c   -2.0000           1
iter:  20 15:15:28   -13.827819c -3.34  -4.64c   -2.0000           1
iter:  21 15:15:30   -13.827824c -3.54  -4.73c   -2.0000           1
iter:  22 15:15:31   -13.827825c -3.54  -4.59c   -2.0000           1
iter:  23 15:15:33   -13.827824c -3.37  -4.56c   -2.0000           1
iter:  24 15:15:35   -13.827826c -3.46  -4.81c   -2.0000           1
iter:  25 15:15:37   -13.827824c -3.91  -5.07c   -2.0000           1
iter:  26 15:15:39   -13.827824c -4.08  -4.98c   -2.0000           1
iter:  27 15:15:40   -13.827825c -4.02  -4.91c   -2.0000           1
iter:  28 15:15:42   -13.827824c -3.92  -5.03c   -2.0000           1
iter:  29 15:15:44   -13.827826c -4.49  -5.61c   -2.0000           1
iter:  30 15:15:47   -13.827827c -4.57  -4.08c   -2.0000           2
iter:  31 15:15:49   -13.827827c -4.27  -5.25c   -2.0000           1
iter:  32 15:15:50   -13.827827c -4.36  -5.21c   -2.0000           1
iter:  33 15:15:55   -13.827824c -4.06  -3.39    -2.0000           3
iter:  34 15:15:57   -13.827825c -4.73  -5.23c   -2.0000           1
iter:  35 15:15:58   -13.827826c -4.62  -4.87c   -2.0000           1
iter:  36 15:16:00   -13.827824c -3.94  -5.08c   -2.0000           1
iter:  37 15:16:02   -13.827826c -4.52  -5.52c   -2.0000           1
iter:  38 15:16:04   -13.827826c -4.65  -5.10c   -2.0000           1
iter:  39 15:16:06   -13.827827c -4.46  -5.18c   -2.0000           1
iter:  40 15:16:08   -13.827825c -3.65  -4.74c   -2.0000           1
iter:  41 15:16:10   -13.827826c -4.65  -5.42c   -2.0000           1
iter:  42 15:16:12   -13.827826c -4.72  -5.53c   -2.0000           1
iter:  43 15:16:16   -13.827826c -4.38  -3.39    -2.0000           3
iter:  44 15:16:18   -13.827825c -4.42  -5.16c   -2.0000           1
iter:  45 15:16:20   -13.827826c -4.14  -4.97c   -2.0000           1
iter:  46 15:16:22   -13.827822c -2.93  -4.48c   -2.0000           1
iter:  47 15:16:23   -13.827826c -4.27  -5.22c   -2.0000           1
iter:  48 15:16:25   -13.827826c -4.62  -5.47c   -2.0000           1
iter:  49 15:16:27   -13.827826c -4.50  -5.01c   -2.0000           1
iter:  50 15:16:31   -13.827827c -3.76  -3.35    -2.0000           3
iter:  51 15:16:33   -13.827826c -4.51  -5.00c   -2.0000           1
iter:  52 15:16:37   -13.827826c -3.94  -3.33    -2.0000           3
iter:  53 15:16:39   -13.827825c -4.04  -4.62c   -2.0000           1
iter:  54 15:16:44   -13.827824c -2.92  -3.32    -2.0000           3
iter:  55 15:16:46   -13.827826c -4.45  -4.61c   -2.0000           1
iter:  56 15:16:50   -13.827826c -4.31  -3.35    -2.0000           3
iter:  57 15:16:52   -13.827825c -4.19  -4.71c   -2.0000           1
iter:  58 15:16:56   -13.827825c -2.86  -3.33    -2.0000           3
iter:  59 15:16:58   -13.827825c -4.52  -4.61c   -2.0000           1
iter:  60 15:17:03   -13.827826c -4.25  -3.33    -2.0000           3
iter:  61 15:17:04   -13.827826c -4.78  -4.73c   -2.0000           1
iter:  62 15:17:09   -13.827826c -3.26  -3.35    -2.0000           3
iter:  63 15:17:12   -13.827824c -3.64  -4.10c   -2.0000           2
iter:  64 15:17:17   -13.827821c -3.09  -3.13    -2.0000           3
iter:  65 15:17:19   -13.827827c -3.96  -4.50c   -2.0000           1
iter:  66 15:17:24   -13.827826c -3.35  -3.19    -2.0000           3
iter:  67 15:17:25   -13.827825c -3.63  -4.66c   -2.0000           1
iter:  68 15:17:30   -13.827825c -3.77  -3.33    -2.0000           3
iter:  69 15:17:32   -13.827828c -3.70  -4.82c   -2.0000           1
iter:  70 15:17:33   -13.827827c -4.07  -4.66c   -2.0000           1
iter:  71 15:17:35   -13.827825c -4.42  -5.08c   -2.0000           1
iter:  72 15:17:40   -13.827825c -4.37  -3.35    -2.0000           3
iter:  73 15:17:41   -13.827826c -3.54  -4.95c   -2.0000           1
iter:  74 15:17:44   -13.827826c -3.83  -4.73c   -2.0000           1
iter:  75 15:17:46   -13.827827c -4.12  -4.67c   -2.0000           1
iter:  76 15:17:50   -13.827825c -3.51  -3.15    -2.0000           3
iter:  77 15:17:52   -13.827825c -3.49  -4.49c   -2.0000           1
iter:  78 15:17:57   -13.827814c -2.15  -2.91    -2.0000           3
iter:  79 15:18:01   -13.827824c -3.36  -3.22    -2.0000           3
iter:  80 15:18:03   -13.827828c -3.49  -4.53c   -2.0000           1
iter:  81 15:18:05   -13.827828c -4.28  -4.97c   -2.0000           1
iter:  82 15:18:07   -13.827827c -4.86  -5.02c   -2.0000           1
iter:  83 15:18:12   -13.827826c -4.58  -3.37    -2.0000           3
iter:  84 15:18:14   -13.827825c -4.05  -5.12c   -2.0000           1
iter:  85 15:18:15   -13.827826c -3.21  -4.61c   -2.0000           1
iter:  86 15:18:17   -13.827826c -4.06  -5.07c   -2.0000           1
iter:  87 15:18:19   -13.827827c -3.93  -4.80c   -2.0000           1
iter:  88 15:18:24   -13.827826c -3.74  -3.26    -2.0000           3
iter:  89 15:18:26   -13.827826c -4.15  -4.79c   -2.0000           1
iter:  90 15:18:30   -13.827821c -3.20  -3.21    -2.0000           3
iter:  91 15:18:32   -13.827828c -2.95  -4.51c   -2.0000           1
iter:  92 15:18:37   -13.827828c -3.59  -3.24    -2.0000           3
iter:  93 15:18:39   -13.827825c -3.89  -4.63c   -2.0000           1
iter:  94 15:18:44   -13.827822c -2.99  -3.20    -2.0000           3
iter:  95 15:18:45   -13.827827c -4.20  -4.47c   -2.0000           1
iter:  96 15:18:50   -13.827827c -3.52  -3.09    -2.0000           3
iter:  97 15:18:52   -13.827825c -4.16  -4.42c   -2.0000           1
iter:  98 15:18:56   -13.827818c -2.54  -2.93    -2.0000           3
iter:  99 15:19:00   -13.827824c -2.84  -3.27    -2.0000           3
iter: 100 15:19:02   -13.827826c -3.05  -4.40c   -2.0000           1
iter: 101 15:19:04   -13.827827c -4.11  -5.34c   -2.0000           1
iter: 102 15:19:09   -13.827827c -4.40  -3.33    -2.0000           3
iter: 103 15:19:11   -13.827828c -4.12  -5.03c   -2.0000           1
iter: 104 15:19:15   -13.827820c -3.25  -3.31    -2.0000           3
iter: 105 15:19:17   -13.827827c -3.02  -4.69c   -2.0000           1
iter: 106 15:19:19   -13.827827c -4.20  -4.73c   -2.0000           1
iter: 107 15:19:23   -13.827827c -4.21  -3.34    -2.0000           3
iter: 108 15:19:25   -13.827827c -4.45  -4.97c   -2.0000           1
iter: 109 15:19:29   -13.827824c -3.18  -3.31    -2.0000           3
iter: 110 15:19:31   -13.827823c -3.48  -4.67c   -2.0000           1
iter: 111 15:19:35   -13.827827c -3.99  -3.34    -2.0000           3
iter: 112 15:19:37   -13.827828c -4.79  -4.79c   -2.0000           1
iter: 113 15:19:42   -13.827820c -3.11  -3.29    -2.0000           3
iter: 114 15:19:44   -13.827825c -3.62  -4.63c   -2.0000           1
iter: 115 15:19:48   -13.827829c -4.01  -3.27    -2.0000           3
iter: 116 15:19:50   -13.827828c -4.60  -4.72c   -2.0000           1
iter: 117 15:19:55   -13.827823c -3.36  -3.26    -2.0000           3
iter: 118 15:19:56   -13.827824c -3.33  -4.62c   -2.0000           1
iter: 119 15:20:01   -13.827828c -3.83  -3.24    -2.0000           3
iter: 120 15:20:04   -13.827828c -4.52  -4.64c   -2.0000           1
iter: 121 15:20:09   -13.827814c -2.75  -3.14    -2.0000           3
iter: 122 15:20:11   -13.827827c -3.45  -4.45c   -2.0000           1
iter: 123 15:20:15   -13.827830c -3.66  -3.07    -2.0000           3
iter: 124 15:20:17   -13.827827c -4.22  -4.48c   -2.0000           1
iter: 125 15:20:21   -13.827822c -2.51  -2.99    -2.0000           3
iter: 126 15:20:26   -13.827823c -3.07  -3.39    -2.0000           3
iter: 127 15:20:28   -13.827828c -3.78  -4.52c   -2.0000           1
iter: 128 15:20:29   -13.827829c -4.42  -4.94c   -2.0000           1
iter: 129 15:20:34   -13.827827c -4.33  -3.31    -2.0000           3
iter: 130 15:20:36   -13.827827c -4.54  -4.91c   -2.0000           1
iter: 131 15:20:41   -13.827813c -2.75  -3.07    -2.0000           3
iter: 132 15:20:46   -13.827828c -3.05  -3.34    -2.0000           3
iter: 133 15:20:48   -13.827827c -3.28  -4.74c   -2.0000           1
iter: 134 15:20:49   -13.827827c -4.74  -5.99c   -2.0000           1
iter: 135 15:20:51   -13.827828c -5.09  -5.49c   -2.0000           1
iter: 136 15:20:53   -13.827827c -5.16  -5.21c   -2.0000           1
iter: 137 15:20:55   -13.827827c -4.86  -5.33c   -2.0000           1
iter: 138 15:20:57   -13.827826c -4.89  -5.40c   -2.0000           1
iter: 139 15:20:59   -13.827826c -5.31  -5.99c   -2.0000           1
iter: 140 15:21:00   -13.827827c -5.30  -5.88c   -2.0000           1
iter: 141 15:21:02   -13.827827c -4.98  -5.59c   -2.0000           1
iter: 142 15:21:04   -13.827827c -4.67  -5.40c   -2.0000           1
iter: 143 15:21:06   -13.827827c -4.71  -5.31c   -2.0000           1
iter: 144 15:21:07   -13.827827c -4.54  -5.05c   -2.0000           1
iter: 145 15:21:12   -13.827827c -3.95  -3.43    -2.0000           3
iter: 146 15:21:14   -13.827827c -4.55  -5.10c   -2.0000           1
iter: 147 15:21:18   -13.827827c -4.39  -3.62    -2.0000           3
iter: 148 15:21:20   -13.827827c -5.19  -5.00c   -2.0000           1
iter: 149 15:21:21   -13.827827c -4.79  -5.13c   -2.0000           1
iter: 150 15:21:23   -13.827827c -4.73  -5.58c   -2.0000           1
iter: 151 15:21:25   -13.827827c -4.75  -5.73c   -2.0000           1
iter: 152 15:21:27   -13.827827c -4.93  -6.02c   -2.0000           1
iter: 153 15:21:29   -13.827828c -4.89  -5.23c   -2.0000           1
iter: 154 15:21:31   -13.827827c -4.65  -5.18c   -2.0000           1
iter: 155 15:21:33   -13.827827c -4.76  -5.16c   -2.0000           1
iter: 156 15:21:35   -13.827828c -5.01  -5.07c   -2.0000           1
iter: 157 15:21:38   -13.827828c -4.84  -4.24c   -2.0000           2
iter: 158 15:21:42   -13.827824c -3.57  -3.52    -2.0000           3
iter: 159 15:21:44   -13.827823c -3.51  -4.88c   -2.0000           1
iter: 160 15:21:51   -13.827536c -1.47  -4.29c   -2.0000           5
iter: 161 15:21:55   -13.827811c -2.47  -4.45c   -2.0000           3
iter: 162 15:21:58   -13.827562c -1.20  -4.05c   -2.0000           2
iter: 163 15:22:02   -13.827829c -3.55  -4.22c   -2.0000           2
iter: 164 15:22:04   -13.827832c -4.44  -5.44c   -2.0000           1
iter: 165 15:22:06   -13.827831c -4.78  -5.83c   -2.0000           1
iter: 166 15:22:07   -13.827828c -4.98  -5.63c   -2.0000           1
iter: 167 15:22:09   -13.827828c -5.00  -5.90c   -2.0000           1
iter: 168 15:22:11   -13.827828c -5.31  -6.07c   -2.0000           1
iter: 169 15:22:13   -13.827828c -5.15  -5.64c   -2.0000           1
iter: 170 15:22:14   -13.827827c -5.11  -5.70c   -2.0000           1
iter: 171 15:22:16   -13.827827c -4.72  -5.17c   -2.0000           1
iter: 172 15:22:18   -13.827827c -4.64  -5.24c   -2.0000           1
iter: 173 15:22:20   -13.827827c -4.99  -5.60c   -2.0000           1
iter: 174 15:22:21   -13.827827c -5.07  -5.57c   -2.0000           1
iter: 175 15:22:23   -13.827828c -4.81  -5.35c   -2.0000           1
iter: 176 15:22:25   -13.827829c -4.60  -5.15c   -2.0000           1
iter: 177 15:22:27   -13.827829c -4.83  -5.38c   -2.0000           1
iter: 178 15:22:29   -13.827830c -4.64  -5.05c   -2.0000           1
iter: 179 15:22:30   -13.827828c -4.15  -4.90c   -2.0000           1
iter: 180 15:22:35   -13.827827c -4.17  -3.65    -2.0000           3
iter: 181 15:22:37   -13.827827c -4.47  -5.16c   -2.0000           1
iter: 182 15:22:39   -13.827827c -4.08  -4.59c   -2.0000           1
iter: 183 15:22:42   -13.827828c -3.83  -4.11c   -2.0000           2
iter: 184 15:22:47   -13.827826c -3.53  -3.33    -2.0000           3
iter: 185 15:22:48   -13.827827c -3.66  -4.55c   -2.0000           1
iter: 186 15:22:53   -13.827829c -3.03  -3.57    -2.0000           3
iter: 187 15:22:55   -13.827828c -4.77  -5.20c   -2.0000           1
iter: 188 15:22:56   -13.827828c -5.31  -5.38c   -2.0000           1
iter: 189 15:22:58   -13.827828c -5.15  -5.08c   -2.0000           1
iter: 190 15:23:00   -13.827828c -4.65  -5.26c   -2.0000           1
iter: 191 15:23:02   -13.827828c -4.86  -5.51c   -2.0000           1
iter: 192 15:23:04   -13.827828c -4.62  -5.00c   -2.0000           1
iter: 193 15:23:06   -13.827827c -4.43  -4.94c   -2.0000           1
iter: 194 15:23:08   -13.827828c -4.65  -5.09c   -2.0000           1
iter: 195 15:23:09   -13.827828c -5.00  -5.38c   -2.0000           1
iter: 196 15:23:11   -13.827828c -4.88  -5.23c   -2.0000           1
iter: 197 15:23:17   -13.827828c -4.13  -4.46c   -2.0000           4
iter: 198 15:23:19   -13.827828c -4.16  -4.94c   -2.0000           1
iter: 199 15:23:24   -13.827813c -2.77  -4.14c   -2.0000           4
iter: 200 15:23:30   -13.827826c -3.61  -4.39c   -2.0000           4
iter: 201 15:23:32   -13.827830c -3.01  -4.82c   -2.0000           1
iter: 202 15:23:34   -13.827828c -4.78  -5.29c   -2.0000           1
iter: 203 15:23:36   -13.827828c -5.11  -5.58c   -2.0000           1
iter: 204 15:23:38   -13.827828c -4.97  -5.03c   -2.0000           1
iter: 205 15:23:40   -13.827828c -4.86  -5.27c   -2.0000           1
iter: 206 15:23:42   -13.827828c -4.78  -5.10c   -2.0000           1
iter: 207 15:23:48   -13.827828c -4.40  -4.52c   -2.0000           4
iter: 208 15:23:50   -13.827829c -4.27  -4.89c   -2.0000           1
iter: 209 15:23:55   -13.827821c -3.13  -4.10c   -2.0000           4
iter: 210 15:24:01   -13.827826c -3.53  -4.29c   -2.0000           4
iter: 211 15:24:03   -13.827832c -2.69  -4.70c   -2.0000           1
iter: 212 15:24:05   -13.827828c -4.97  -5.01c   -2.0000           1
iter: 213 15:24:07   -13.827829c -5.35  -5.50c   -2.0000           1
iter: 214 15:24:09   -13.827828c -5.08  -4.82c   -2.0000           1
iter: 215 15:24:11   -13.827829c -4.68  -5.16c   -2.0000           1
iter: 216 15:24:13   -13.827829c -4.72  -5.27c   -2.0000           1
iter: 217 15:24:19   -13.827828c -3.89  -4.11c   -2.0000           4
iter: 218 15:24:25   -13.827830c -3.53  -4.41c   -2.0000           4
iter: 219 15:24:30   -13.827807c -2.08  -4.29c   -2.0000           4
iter: 220 15:24:32   -13.827828c -4.54  -4.44c   -2.0000           1
iter: 221 15:24:35   -13.827830c -4.46  -4.00c   -2.0000           2
iter: 222 15:24:38   -13.827818c -3.22  -4.19c   -2.0000           2
iter: 223 15:24:45   -13.827825c -3.01  -3.86    -2.0000           4
iter: 224 15:24:51   -13.827838c -3.04  -3.96    -2.0000           4
iter: 225 15:24:54   -13.827761c -1.92  -4.30c   -2.0000           2
iter: 226 15:24:58   -13.827830c -4.71  -4.51c   -2.0000           2
iter: 227 15:24:59   -13.827830c -4.74  -4.92c   -2.0000           1
iter: 228 15:25:05   -13.827825c -3.14  -4.08c   -2.0000           4
iter: 229 15:25:11   -13.827828c -4.68  -4.18c   -2.0000           4
iter: 230 15:25:13   -13.827829c -3.62  -4.75c   -2.0000           1
iter: 231 15:25:15   -13.827830c -4.06  -4.76c   -2.0000           1
iter: 232 15:25:20   -13.827827c -3.54  -4.09c   -2.0000           4
iter: 233 15:25:26   -13.827822c -3.50  -4.45c   -2.0000           4
iter: 234 15:25:30   -13.827836c -2.95  -4.06c   -2.0000           2
iter: 235 15:25:34   -13.827832c -3.34  -3.30    -2.0000           3
iter: 236 15:25:37   -13.827812c -2.85  -4.15c   -2.0000           2
iter: 237 15:25:40   -13.827823c -3.70  -4.92c   -2.0000           1
iter: 238 15:25:46   -13.827829c -4.21  -4.61c   -2.0000           4
iter: 239 15:25:48   -13.827828c -3.79  -4.57c   -2.0000           1
iter: 240 15:25:54   -13.827818c -3.21  -4.11c   -2.0000           4
iter: 241 15:26:00   -13.827831c -3.71  -4.33c   -2.0000           4
iter: 242 15:26:03   -13.827817c -2.98  -4.13c   -2.0000           2
iter: 243 15:26:05   -13.827824c -3.70  -4.93c   -2.0000           1
iter: 244 15:26:11   -13.827827c -3.96  -4.64c   -2.0000           4
iter: 245 15:26:12   -13.827831c -3.52  -4.45c   -2.0000           1
iter: 246 15:26:18   -13.827811c -2.67  -3.99    -2.0000           4
iter: 247 15:26:24   -13.827822c -3.03  -4.22c   -2.0000           4
iter: 248 15:26:29   -13.827833c -2.53  -3.54    -2.0000           3
iter: 249 15:26:31   -13.827829c -4.59  -4.57c   -2.0000           1
iter: 250 15:26:32   -13.827828c -4.79  -4.84c   -2.0000           1
iter: 251 15:26:37   -13.827826c -4.24  -3.39    -2.0000           3
iter: 252 15:26:39   -13.827829c -4.35  -4.65c   -2.0000           1
iter: 253 15:26:44   -13.827824c -3.47  -4.37c   -2.0000           4
iter: 254 15:26:50   -13.827829c -4.03  -4.40c   -2.0000           4
iter: 255 15:26:52   -13.827826c -3.20  -4.79c   -2.0000           1
iter: 256 15:26:54   -13.827828c -5.11  -5.51c   -2.0000           1
iter: 257 15:26:56   -13.827828c -5.61  -5.32c   -2.0000           1
iter: 258 15:26:58   -13.827828c -5.01  -4.76c   -2.0000           1
iter: 259 15:26:59   -13.827829c -4.41  -4.76c   -2.0000           1
iter: 260 15:27:06   -13.827829c -4.11  -4.45c   -2.0000           4
iter: 261 15:27:08   -13.827830c -4.16  -4.62c   -2.0000           1
iter: 262 15:27:14   -13.827787c -2.29  -3.77    -2.0000           4
iter: 263 15:27:20   -13.827823c -3.00  -3.92    -2.0000           4
iter: 264 15:27:26   -13.827813c -1.92  -4.67c   -2.0000           4
iter: 265 15:27:30   -13.827829c -4.41  -3.56    -2.0000           3
iter: 266 15:27:32   -13.827830c -5.26  -5.38c   -2.0000           1
iter: 267 15:27:33   -13.827829c -5.14  -5.57c   -2.0000           1
iter: 268 15:27:35   -13.827828c -5.35  -5.63c   -2.0000           1
iter: 269 15:27:37   -13.827828c -5.60  -5.68c   -2.0000           1
iter: 270 15:27:39   -13.827827c -5.39  -5.51c   -2.0000           1
iter: 271 15:27:41   -13.827827c -4.72  -5.35c   -2.0000           1
iter: 272 15:27:44   -13.827827c -5.06  -4.32c   -2.0000           2
iter: 273 15:27:47   -13.827827c -4.58  -4.08c   -2.0000           2
iter: 274 15:27:53   -13.827827c -4.16  -4.66c   -2.0000           4
iter: 275 15:27:56   -13.827828c -4.60  -4.65c   -2.0000           2
iter: 276 15:28:02   -13.827826c -3.70  -3.59    -2.0000           4
iter: 277 15:28:08   -13.827828c -4.01  -3.80    -2.0000           4
iter: 278 15:28:09   -13.827829c -2.73  -5.18c   -2.0000           1
iter: 279 15:28:11   -13.827829c -5.51  -5.31c   -2.0000           1
iter: 280 15:28:13   -13.827829c -5.66  -5.58c   -2.0000           1
iter: 281 15:28:15   -13.827829c -5.88  -5.33c   -2.0000           1
iter: 282 15:28:17   -13.827828c -5.72  -5.66c   -2.0000           1
iter: 283 15:28:20   -13.827828c -5.53  -4.73c   -2.0000           2
iter: 284 15:28:23   -13.827817c -3.23  -4.05c   -2.0000           2
iter: 285 15:28:26   -13.827827c -4.63  -3.97    -2.0000           2
iter: 286 15:28:32   -13.827830c -4.95  -4.36c   -2.0000           4
iter: 287 15:28:35   -13.827828c -5.23  -4.21c   -2.0000           2
iter: 288 15:28:42   -13.827825c -4.07  -4.31c   -2.0000           4
iter: 289 15:28:45   -13.827827c -4.83  -4.29c   -2.0000           2
iter: 290 15:28:51   -13.827832c -3.63  -3.80    -2.0000           4
iter: 291 15:28:58   -13.827827c -3.88  -3.86    -2.0000           4
iter: 292 15:29:00   -13.827827c -3.17  -5.20c   -2.0000           1
iter: 293 15:29:02   -13.827828c -5.52  -5.43c   -2.0000           1
iter: 294 15:29:04   -13.827828c -5.74  -5.73c   -2.0000           1
iter: 295 15:29:07   -13.827828c -5.38  -4.48c   -2.0000           2
iter: 296 15:29:10   -13.827825c -3.73  -3.95    -2.0000           2
iter: 297 15:29:15   -13.827827c -4.43  -3.44    -2.0000           3
iter: 298 15:29:18   -13.827819c -3.20  -4.07c   -2.0000           2
iter: 299 15:29:27   -13.827829c -3.74  -4.18c   -2.0000           7
iter: 300 15:29:38   -13.827824c -3.13  -4.16c   -2.0000           7
iter: 301 15:29:41   -13.827829c -4.98  -4.22c   -2.0000           2
iter: 302 15:29:47   -13.827830c -3.99  -4.22c   -2.0000           4
iter: 303 15:29:51   -13.827829c -4.87  -4.10c   -2.0000           2
iter: 304 15:29:56   -13.827813c -2.92  -3.93    -2.0000           4
iter: 305 15:30:03   -13.827827c -4.54  -4.30c   -2.0000           5
iter: 306 15:30:06   -13.827829c -4.85  -4.12c   -2.0000           2
iter: 307 15:30:13   -13.827828c -3.46  -3.90    -2.0000           4
iter: 308 15:30:21   -13.827829c -4.70  -3.75    -2.0000           6
iter: 309 15:30:24   -13.827830c -3.87  -4.03c   -2.0000           2
iter: 310 15:30:30   -13.827818c -2.81  -3.88    -2.0000           4
iter: 311 15:30:36   -13.827828c -3.87  -4.24c   -2.0000           4
iter: 312 15:30:42   -13.827828c -4.76  -4.28c   -2.0000           4
iter: 313 15:30:45   -13.827829c -5.52  -4.46c   -2.0000           2
iter: 314 15:30:51   -13.827827c -3.30  -3.96    -2.0000           4
iter: 315 15:30:57   -13.827829c -4.58  -4.19c   -2.0000           4
iter: 316 15:31:05   -13.827828c -4.39  -4.11c   -2.0000           4
iter: 317 15:31:09   -13.827829c -5.21  -4.25c   -2.0000           2
iter: 318 15:31:14   -13.827825c -3.35  -3.60    -2.0000           4
iter: 319 15:31:20   -13.827829c -4.68  -3.80    -2.0000           4
iter: 320 15:31:26   -13.827828c -4.15  -3.63    -2.0000           4
iter: 321 15:31:31   -13.827828c -5.14  -3.91    -2.0000           4
iter: 322 15:31:35   -13.827832c -4.05  -4.26c   -2.0000           2
iter: 323 15:31:38   -13.827832c -4.01  -3.95    -2.0000           2
iter: 324 15:31:44   -13.827829c -3.91  -3.88    -2.0000           4
iter: 325 15:31:50   -13.827827c -3.50  -3.44    -2.0000           4
iter: 326 15:31:56   -13.827828c -4.26  -3.68    -2.0000           4
iter: 327 15:32:00   -13.827830c -4.24  -3.97    -2.0000           2
iter: 328 15:32:07   -13.827820c -2.55  -3.34    -2.0000           4
iter: 329 15:32:12   -13.827830c -4.20  -3.38    -2.0000           4
iter: 330 15:32:18   -13.827829c -3.64  -4.21c   -2.0000           4
iter: 331 15:32:21   -13.827830c -4.39  -3.99    -2.0000           2
iter: 332 15:32:26   -13.827830c -3.64  -3.30    -2.0000           3
iter: 333 15:32:29   -13.827829c -4.62  -4.47c   -2.0000           2
iter: 334 15:32:30   -13.827829c -4.68  -5.29c   -2.0000           1
iter: 335 15:32:32   -13.827829c -5.51  -5.72c   -2.0000           1
iter: 336 15:32:34   -13.827830c -5.48  -5.38c   -2.0000           1
iter: 337 15:32:36   -13.827829c -5.19  -5.50c   -2.0000           1
iter: 338 15:32:37   -13.827831c -4.76  -5.02c   -2.0000           1
iter: 339 15:32:40   -13.827829c -5.13  -5.31c   -2.0000           1
iter: 340 15:32:41   -13.827829c -5.16  -5.28c   -2.0000           1
iter: 341 15:32:43   -13.827829c -4.52  -4.89c   -2.0000           1
iter: 342 15:32:48   -13.827827c -4.02  -3.33    -2.0000           3
iter: 343 15:32:50   -13.827828c -3.80  -4.92c   -2.0000           1
iter: 344 15:32:54   -13.827822c -2.98  -3.12    -2.0000           3
iter: 345 15:32:59   -13.827836c -3.38  -3.47    -2.0000           3
iter: 346 15:33:01   -13.827824c -3.43  -4.69c   -2.0000           1
iter: 347 15:33:02   -13.827829c -5.25  -5.96c   -2.0000           1
iter: 348 15:33:04   -13.827829c -5.80  -5.37c   -2.0000           1
iter: 349 15:33:06   -13.827830c -5.26  -4.85c   -2.0000           1
iter: 350 15:33:08   -13.827831c -4.36  -4.95c   -2.0000           1
iter: 351 15:33:09   -13.827830c -5.51  -5.41c   -2.0000           1
iter: 352 15:33:11   -13.827829c -5.77  -5.68c   -2.0000           1
iter: 353 15:33:13   -13.827829c -5.36  -5.60c   -2.0000           1
iter: 354 15:33:15   -13.827828c -4.71  -5.22c   -2.0000           1
iter: 355 15:33:16   -13.827828c -4.68  -4.95c   -2.0000           1
iter: 356 15:33:18   -13.827831c -3.90  -4.80c   -2.0000           1
iter: 357 15:33:20   -13.827830c -5.07  -5.62c   -2.0000           1
iter: 358 15:33:22   -13.827830c -4.69  -5.18c   -2.0000           1
iter: 359 15:33:23   -13.827829c -4.19  -4.82c   -2.0000           1
iter: 360 15:33:30   -13.827828c -3.75  -4.59c   -2.0000           4
iter: 361 15:33:31   -13.827827c -4.59  -4.95c   -2.0000           1
iter: 362 15:33:36   -13.827829c -3.80  -3.35    -2.0000           3
iter: 363 15:33:38   -13.827829c -4.98  -4.98c   -2.0000           1
iter: 364 15:33:40   -13.827830c -5.36  -5.01c   -2.0000           1
iter: 365 15:33:42   -13.827828c -4.98  -5.27c   -2.0000           1
iter: 366 15:33:44   -13.827829c -5.35  -5.56c   -2.0000           1
iter: 367 15:33:46   -13.827830c -5.12  -4.91c   -2.0000           1
iter: 368 15:33:49   -13.827829c -4.22  -4.95c   -2.0000           1
iter: 369 15:33:50   -13.827830c -4.88  -4.95c   -2.0000           1
iter: 370 15:33:52   -13.827830c -5.32  -5.52c   -2.0000           1
iter: 371 15:33:54   -13.827830c -5.26  -5.34c   -2.0000           1
iter: 372 15:33:56   -13.827830c -4.49  -5.27c   -2.0000           1
iter: 373 15:33:58   -13.827830c -5.23  -5.67c   -2.0000           1
iter: 374 15:34:00   -13.827830c -5.35  -5.36c   -2.0000           1
iter: 375 15:34:02   -13.827830c -5.39  -5.38c   -2.0000           1
iter: 376 15:34:03   -13.827829c -4.30  -4.95c   -2.0000           1
iter: 377 15:34:08   -13.827829c -4.81  -3.40    -2.0000           3
iter: 378 15:34:10   -13.827830c -4.01  -5.17c   -2.0000           1
iter: 379 15:34:11   -13.827830c -4.38  -4.95c   -2.0000           1
iter: 380 15:34:16   -13.827830c -4.25  -3.58    -2.0000           3
iter: 381 15:34:17   -13.827830c -4.14  -5.15c   -2.0000           1
iter: 382 15:34:19   -13.827830c -4.94  -5.22c   -2.0000           1
iter: 383 15:34:21   -13.827830c -5.63  -5.53c   -2.0000           1
iter: 384 15:34:23   -13.827830c -5.77  -5.65c   -2.0000           1
iter: 385 15:34:24   -13.827829c -4.53  -5.13c   -2.0000           1
iter: 386 15:34:26   -13.827830c -4.56  -5.24c   -2.0000           1
iter: 387 15:34:28   -13.827830c -5.69  -5.82c   -2.0000           1
iter: 388 15:34:30   -13.827830c -5.78  -5.83c   -2.0000           1
iter: 389 15:34:32   -13.827830c -5.52  -5.32c   -2.0000           1
iter: 390 15:34:34   -13.827829c -4.57  -5.33c   -2.0000           1
iter: 391 15:34:36   -13.827830c -5.71  -6.44c   -2.0000           1
iter: 392 15:34:37   -13.827830c -6.66c -6.00c   -2.0000           1

Occupied states converged after 782 e/g evaluations
Unoccupied states are not converged.

Converged after 392 iterations.

Dipole moment: (-0.000114, -0.000907, -0.343457) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.468084)
   1 H  ( 0.000000,  0.000000, -0.001035)
   2 H  ( 0.000000,  0.000000, -0.001015)
   3 H  ( 0.000000,  0.000000, -0.001014)

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

Kinetic:        +15.774183
Potential:      -15.751894
External:        +0.000000
XC:             -14.098021
Entropy (-ST):   +0.000000
Local:           +0.247902
SIC:             +0.000000
--------------------------
Free energy:    -13.827830
Extrapolated:   -13.827830

Spin contamination: 0.025019 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.53167    1.00000    -28.74290    1.00000
    1    -17.33101    1.00000    -17.77468    1.00000
    2    -17.32913    1.00000    -17.77434    1.00000
    3    -10.32957    0.00000    -14.83130    1.00000
    4     -2.30085    0.00000     -2.95044    0.00000
    5     -0.09968    0.00000     -1.52471    1.00000
    6     -0.08524    0.00000     -1.26594    0.00000
    7      0.35912    0.00000     -1.23402    0.00000
    8      0.39041    0.00000      0.13320    0.00000
    9      0.61049    0.00000      0.19679    0.00000
   10      0.70186    0.00000      0.43107    0.00000
   11      0.71369    0.00000      1.87804    0.00000
   12      0.72505    0.00000     10.12704    0.00000
   13      0.91008    0.00000     15.20428    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.026     0.026   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.305     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:                                0.193     0.193   0.0% |
 Hartree integrate/restrict:                 0.016     0.016   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.100     0.004   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.016     0.016   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.018     0.018   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.991     0.991   0.1% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1254.475     2.140   0.2% |
 Apply hamiltonian:                          0.155     0.155   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:                1250.999    24.344   1.9% ||
  Get Search Direction:                    107.118   107.118   8.4% |--|
  Inner loop:                             1112.614    25.932   2.0% ||
   Energy and gradients:                   132.461     2.936   0.2% |
    Unitary gradients:                       5.875     5.875   0.5% |
    e/g grid calculations:                 123.649     2.366   0.2% |
     Apply hamiltonian:                    121.284   121.284   9.5% |---|
   Unitary matrix:                           0.437     0.437   0.0% |
   Update Kohn-Sham energy:                953.785     0.039   0.0% |
    Density:                                20.087     0.020   0.0% |
     Atomic density matrices:                1.925     1.925   0.2% |
     Mix:                                   15.344    15.344   1.2% |
     Multipole moments:                      0.123     0.123   0.0% |
     Pseudo density:                         2.675     2.660   0.2% |
      Symmetrize density:                    0.016     0.016   0.0% |
    Hamiltonian:                           933.658     0.993   0.1% |
     Atomic:                                 0.197     0.195   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.272     0.272   0.0% |
     Communicate:                           72.479    72.479   5.7% |-|
     Hartree integrate/restrict:            13.319    13.319   1.0% |
     New Kinetic Energy:                     6.560     6.560   0.5% |
     Poisson:                               71.992     3.325   0.3% |
      Communicate from 1D:                  15.422    15.422   1.2% |
      Communicate from 2D:                  12.951    12.951   1.0% |
      Communicate to 1D:                    12.222    12.222   1.0% |
      Communicate to 2D:                    14.591    14.591   1.1% |
      FFT 1D:                                4.753     4.753   0.4% |
      FFT 2D:                                8.728     8.728   0.7% |
     XC 3D grid:                           766.188   766.188  60.2% |-----------------------|
     vbar:                                   1.658     1.658   0.1% |
  Orthonormalize:                            6.922     0.160   0.0% |
   calc_s_matrix:                            1.239     1.239   0.1% |
   inverse-cholesky:                         0.944     0.944   0.1% |
   projections:                              0.115     0.115   0.0% |
   rotate_psi_s:                             4.464     4.464   0.4% |
 Hamiltonian:                                1.140     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:                               0.090     0.090   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.008     0.008   0.0% |
  Poisson:                                   0.088     0.004   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.015     0.015   0.0% |
   Communicate to 2D:                        0.018     0.018   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.933     0.933   0.1% |
  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% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      17.797    17.797   1.4% ||
-------------------------------------------------------------------
Total:                                              1273.604 100.0%

Memory usage: 531.16 MiB
Date: Mon Oct  2 15:34:41 2023
