
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n100
  Start Time: Sun Jan  9 18:47:09 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/pc-3-aug.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):            56    17    33    33
        Maximum orthogonalization residual = 6.28542
        Minimum orthogonalization residual = 5.41794e-05
        The number of electrons in the projected density = 9.99713

  docc = [ 3 0 1 1 ]
  nbasis = 139

  Molecular formula HF

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_hfscfpc3augc2v
    restart_file  = basis1_hfscfpc3augc2v.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 = 3353636 bytes
  integral cache = 28490684 bytes
  nuclear repulsion energy =    4.7625952410

              49824919 integrals
  iter     1 energy =  -99.5643549727 delta = 2.13851e-02
              50047794 integrals
  iter     2 energy = -100.0406755296 delta = 9.77445e-03
              49922731 integrals
  iter     3 energy = -100.0565747352 delta = 1.51396e-03
              50309065 integrals
  iter     4 energy = -100.0592597149 delta = 4.75670e-04
              50115195 integrals
  iter     5 energy = -100.0597167951 delta = 1.62579e-04
              50083647 integrals
  iter     6 energy = -100.0598474088 delta = 9.16760e-05
              50331576 integrals
  iter     7 energy = -100.0598615167 delta = 3.34069e-05
              50109239 integrals
  iter     8 energy = -100.0598619248 delta = 6.75310e-06
              50337018 integrals
  iter     9 energy = -100.0598619293 delta = 9.90763e-07
              50059305 integrals
  iter    10 energy = -100.0598619294 delta = 1.01054e-07
              50337198 integrals
  iter    11 energy = -100.0598619294 delta = 2.39892e-08

  HOMO is     1  B2 =  -0.642296
  LUMO is     4  A1 =   0.017058

  total scf energy = -100.0598619294

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0987845488
       2   F   0.0000000000   0.0000000000  -0.0987845488
Value of the MolecularEnergy: -100.0598619294


  Gradient of the MolecularEnergy:
      1    0.0987845488

  Function Parameters:
    value_accuracy    = 2.606678e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.606678e-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 = 139
    nshell = 39
    nprim  = 61
    name = "pc-3-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.568573  0.428027  0.002714  0.000564  0.000121
      2    F   -0.568573  3.926151  5.633352  0.008472  0.000558  0.000040

  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_hfscfpc3augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         177.71 177.71
  NAO:                          0.30   0.29
  calc:                       177.08 177.08
    compute gradient:          38.27  38.28
      nuc rep:                  0.00   0.00
      one electron gradient:    0.30   0.30
      overlap gradient:         0.11   0.11
      two electron gradient:   37.86  37.87
        contribution:          36.56  36.56
          start thread:        36.55  36.55
          stop thread:          0.00   0.00
        setup:                  1.30   1.30
    vector:                   138.81 138.80
      density:                  0.01   0.01
      evals:                    0.06   0.06
      extrap:                   0.04   0.05
      fock:                   138.53 138.52
        accum:                  0.00   0.00
        ao_gmat:              137.65 137.63
          start thread:       137.65 137.63
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.05   0.06
        setup:                  0.35   0.34
        sum:                    0.00   0.00
        symm:                   0.42   0.41
  input:                        0.33   0.34
    vector:                     0.01   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.01   0.00
      fock:                     0.00   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:                   0.00   0.00

  End Time: Sun Jan  9 18:50:07 2005

