
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:53:25 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.
  Molecule: setting point group to c2v

  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/6-31gS.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 = 1.62215
      Minimum orthogonalization residual = 0.408879
      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 =    5.2281320683

                       510 integrals
      iter     1 energy =  -98.3323666249 delta = 9.32803e-01
                       510 integrals
      iter     2 energy =  -98.5516580925 delta = 2.08890e-01
                       510 integrals
      iter     3 energy =  -98.5697909526 delta = 7.27768e-02
                       510 integrals
      iter     4 energy =  -98.5700439794 delta = 8.55352e-03
                       510 integrals
      iter     5 energy =  -98.5700452701 delta = 4.69670e-04
                       510 integrals
      iter     6 energy =  -98.5700452711 delta = 1.83167e-05

      HOMO is     1  B1 =  -0.464367
      LUMO is     4  A1 =   0.635372

      total scf energy =  -98.5700452711

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     1     3     3
        Maximum orthogonalization residual = 3.95251
        Minimum orthogonalization residual = 0.0121198
        The number of electrons in the projected density = 9.93804

  docc = [ 3 0 1 1 ]
  nbasis = 17

  Molecular formula HF

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_hfhfs631gsauto
    restart_file  = dft_hfhfs631gsauto.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 = 110517 bytes
  integral cache = 31887035 bytes
  nuclear repulsion energy =    5.2281320683

                 17913 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000306204532
  iter     1 energy =  -98.8326401904 delta = 2.51436e-01
                 17913 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000246947863
  iter     2 energy =  -98.8859384876 delta = 1.41206e-01
                 17913 integrals
  Total integration points = 7602
  Integrated electron density error = -0.000002090171
  iter     3 energy =  -98.9456668411 delta = 8.72049e-02
                 17913 integrals
  Total integration points = 7602
  Integrated electron density error = -0.000004653787
  iter     4 energy =  -99.0605969588 delta = 3.67397e-02
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000012792
  iter     5 energy =  -99.0606359373 delta = 7.45902e-04
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000012762
  iter     6 energy =  -99.0606362901 delta = 1.11370e-04
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000013054
  iter     7 energy =  -99.0606365429 delta = 5.98090e-05
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000013063
  iter     8 energy =  -99.0606365432 delta = 2.92167e-06
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000013063
  iter     9 energy =  -99.0606365432 delta = 4.71117e-07
                 17913 integrals
  Total integration points = 30890
  Integrated electron density error = 0.000000013064
  iter    10 energy =  -99.0606365432 delta = 2.23392e-08

  HOMO is     1  B1 =  -0.248711
  LUMO is     4  A1 =   0.087316

  total scf energy =  -99.0606365432

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

  Total integration points = 30890
  Integrated electron density error = 0.000000012699
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0471646255
       2   F  -0.0000000000  -0.0000000000   0.0471646255
Value of the MolecularEnergy:  -99.0606365432


  Gradient of the MolecularEnergy:
      1   -0.0471646255

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.724010e-10 (1.000000e-08) (computed)
      gradient_accuracy = 1.724010e-08 (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     0.8650655262]
           2     F [    0.0000000000     0.0000000000    -0.0458898932]
        }
      )
      Atomic Masses:
          1.00783   18.99840

      Bonds:
        STRE       s1     0.91096    1    2         H-F

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

    GaussianBasisSet:
      nbasis = 17
      nshell = 6
      nprim  = 15
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    H    0.532875  0.467125
        2    F   -0.532875  3.908028  5.617380  0.007466

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

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

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_hfhfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.48 1.48
  NAO:                        0.01 0.01
  calc:                       1.38 1.39
    compute gradient:         0.33 0.33
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.01 0.00
      two electron gradient:  0.32 0.32
        grad:                 0.32 0.32
          integrate:          0.27 0.27
          two-body:           0.02 0.02
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.01 0.01
    vector:                   1.05 1.06
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   1.02 1.00
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.96 0.94
        local data:           0.00 0.00
        setup:                0.02 0.01
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:53:27 2005

