
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:02 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/6-311gSS.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):            13     1     5     5
        Maximum orthogonalization residual = 3.46334
        Minimum orthogonalization residual = 0.0392463
        The number of electrons in the projected density = 9.98676

  docc = [ 3 0 1 1 ]
  nbasis = 24

  Molecular formula HF

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_hfscf6311gssc2v
    restart_file  = basis1_hfscf6311gssc2v.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 = 116109 bytes
  integral cache = 31879091 bytes
  nuclear repulsion energy =    4.7625952410

                 56799 integrals
  iter     1 energy =  -99.5526205454 delta = 1.35487e-01
                 56999 integrals
  iter     2 energy = -100.0198583151 delta = 5.21561e-02
                 56998 integrals
  iter     3 energy = -100.0332180859 delta = 7.49433e-03
                 56999 integrals
  iter     4 energy = -100.0351698138 delta = 2.96086e-03
                 56999 integrals
  iter     5 energy = -100.0356261382 delta = 1.10197e-03
                 56999 integrals
  iter     6 energy = -100.0357207539 delta = 7.76527e-04
                 56999 integrals
  iter     7 energy = -100.0357209368 delta = 3.24128e-05
                 56998 integrals
  iter     8 energy = -100.0357209415 delta = 4.56181e-06
                 56999 integrals
  iter     9 energy = -100.0357209417 delta = 7.70279e-07
                 56993 integrals
  iter    10 energy = -100.0357209417 delta = 1.97221e-07
                 56999 integrals
  iter    11 energy = -100.0357209417 delta = 4.83220e-08

  HOMO is     1  B2 =  -0.629393
  LUMO is     4  A1 =   0.132420

  total scf energy = -100.0357209417

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.1005846138
       2   F   0.0000000000   0.0000000000  -0.1005846138
Value of the MolecularEnergy: -100.0357209417


  Gradient of the MolecularEnergy:
      1    0.1005846138

  Function Parameters:
    value_accuracy    = 5.620834e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.620834e-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 = 24
    nshell = 9
    nprim  = 18
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.547505  0.448406  0.004089
      2    F   -0.547505  3.927824  5.617133  0.002548

  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_hfscf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.28 0.30
  NAO:                        0.01 0.01
  calc:                       0.17 0.17
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.12 0.12
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.10 0.10
        accum:                0.00 0.00
        ao_gmat:              0.06 0.05
          start thread:       0.06 0.05
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.10 0.12
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 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 18:48:02 2005

