
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n107
  Start Time: Sun Jan  9 18:47:56 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            77    30    50    50
        Maximum orthogonalization residual = 6.27059
        Minimum orthogonalization residual = 2.51895e-05
        The number of electrons in the projected density = 9.99748

  docc = [ 3 0 1 1 ]
  nbasis = 207

  Molecular formula HF

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_hfscfaugccpv5zc2v
    restart_file  = basis1_hfscfaugccpv5zc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 13139281 bytes
  integral cache = 18516271 bytes
  nuclear repulsion energy =    4.7625952410

             244414531 integrals
  iter     1 energy =  -99.5576262334 delta = 1.72365e-02
             244424655 integrals
  iter     2 energy = -100.0410128781 delta = 7.75017e-03
             244413668 integrals
  iter     3 energy = -100.0568729948 delta = 8.80868e-04
             244424880 integrals
  iter     4 energy = -100.0595795094 delta = 2.86769e-04
             244420805 integrals
  iter     5 energy = -100.0599630172 delta = 6.91786e-05
             244423922 integrals
  iter     6 energy = -100.0602046888 delta = 8.51387e-05
             244418639 integrals
  iter     7 energy = -100.0602375339 delta = 3.20689e-05
             244424880 integrals
  iter     8 energy = -100.0602385579 delta = 6.61831e-06
             244424880 integrals
  iter     9 energy = -100.0602385620 delta = 3.77552e-07
             244424828 integrals
  iter    10 energy = -100.0602385628 delta = 2.03425e-07
             244424880 integrals
  iter    11 energy = -100.0602385628 delta = 1.59424e-08

  HOMO is     1  B2 =  -0.642282
  LUMO is     4  A1 =   0.021484

  total scf energy = -100.0602385628

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0987198422
       2   F   0.0000000000   0.0000000000  -0.0987198422
Value of the MolecularEnergy: -100.0602385628


  Gradient of the MolecularEnergy:
      1    0.0987198422

  Function Parameters:
    value_accuracy    = 1.355622e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.355622e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: HF
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 207
    nshell = 46
    nprim  = 61
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.565276  0.430456  0.002819  0.001120  0.000320  0.000009
      2    F   -0.565276  3.926798  5.629602  0.008116  0.000581  0.000115  0.000064

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfaugccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1385.35 1385.39
  NAO:                           0.85    0.85
  calc:                       1383.33 1383.30
    compute gradient:          336.07  336.06
      nuc rep:                   0.00    0.00
      one electron gradient:     1.86    1.86
      overlap gradient:          0.50    0.50
      two electron gradient:   333.71  333.70
        contribution:          326.25  326.24
          start thread:        326.24  326.22
          stop thread:           0.00    0.00
        setup:                   7.46    7.46
    vector:                   1047.26 1047.24
      density:                   0.03    0.03
      evals:                     0.12    0.14
      extrap:                    0.11    0.11
      fock:                   1046.28 1046.23
        accum:                   0.00    0.00
        ao_gmat:              1042.40 1042.36
          start thread:       1042.40 1042.35
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.13    0.14
        setup:                   1.60    1.60
        sum:                     0.00    0.00
        symm:                    1.74    1.75
  input:                         1.17    1.24
    vector:                      0.02    0.02
      density:                   0.00    0.00
      evals:                     0.00    0.00
      extrap:                    0.00    0.00
      fock:                      0.01    0.01
        accum:                   0.00    0.00
        ao_gmat:                 0.00    0.00
          start thread:          0.00    0.00
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.00    0.00
        sum:                     0.00    0.00
        symm:                    0.01    0.00

  End Time: Sun Jan  9 19:11:01 2005

