
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:47:14 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/cc-pvqz.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):            35    10    20    20
        Maximum orthogonalization residual = 4.66394
        Minimum orthogonalization residual = 0.00105746
        The number of electrons in the projected density = 9.99556

  docc = [ 3 0 1 1 ]
  nbasis = 85

  Molecular formula HF

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_hfscfccpvqzc2v
    restart_file  = basis1_hfscfccpvqzc2v.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 = 3450628 bytes
  integral cache = 28490892 bytes
  nuclear repulsion energy =    4.7625952410

               7368534 integrals
  iter     1 energy =  -99.5478116041 delta = 4.47404e-02
               7369090 integrals
  iter     2 energy = -100.0386260582 delta = 1.28841e-02
               7369086 integrals
  iter     3 energy = -100.0537341052 delta = 2.23250e-03
               7369090 integrals
  iter     4 energy = -100.0567430904 delta = 9.86780e-04
               7369080 integrals
  iter     5 energy = -100.0570640407 delta = 1.41434e-04
               7369086 integrals
  iter     6 energy = -100.0573083733 delta = 2.76325e-04
               7369090 integrals
  iter     7 energy = -100.0573125772 delta = 2.92534e-05
               7369086 integrals
  iter     8 energy = -100.0573127559 delta = 7.07886e-06
               7369090 integrals
  iter     9 energy = -100.0573127575 delta = 9.73727e-07
               7369076 integrals
  iter    10 energy = -100.0573127575 delta = 2.01340e-07
               7369090 integrals
  iter    11 energy = -100.0573127575 delta = 2.19067e-08

  HOMO is     1  B1 =  -0.639664
  LUMO is     4  A1 =   0.105476

  total scf energy = -100.0573127575

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0989861785
       2   F   0.0000000000   0.0000000000  -0.0989861785
Value of the MolecularEnergy: -100.0573127575


  Gradient of the MolecularEnergy:
      1    0.0989861785

  Function Parameters:
    value_accuracy    = 1.742730e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.742730e-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 = 85
    nshell = 24
    nprim  = 36
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.570708  0.425444  0.003243  0.000451  0.000154
      2    F   -0.570708  3.925912  5.636973  0.007312  0.000480  0.000031

  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_hfscfccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         22.25 22.27
  NAO:                         0.11  0.11
  calc:                       21.93 21.93
    compute gradient:          5.39  5.40
      nuc rep:                 0.00  0.00
      one electron gradient:   0.11  0.11
      overlap gradient:        0.04  0.04
      two electron gradient:   5.24  5.24
        contribution:          4.78  4.78
          start thread:        4.78  4.78
          stop thread:         0.00  0.00
        setup:                 0.46  0.46
    vector:                   16.53 16.53
      density:                 0.00  0.01
      evals:                   0.03  0.02
      extrap:                  0.01  0.02
      fock:                   16.43 16.42
        accum:                 0.00  0.00
        ao_gmat:              15.99 16.00
          start thread:       15.99 15.98
          stop thread:         0.00  0.00
        init pmax:             0.01  0.00
        local data:            0.01  0.02
        setup:                 0.17  0.17
        sum:                   0.00  0.00
        symm:                  0.20  0.19
  input:                       0.21  0.23
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.02  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 18:47:36 2005

