
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:53:34 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 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 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):             9     3
      Maximum orthogonalization residual = 1.97407
      Minimum orthogonalization residual = 0.281664
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   17.7386864920

                      3634 integrals
      iter     1 energy = -338.3061230253 delta = 6.59456e-01
                      3622 integrals
      iter     2 energy = -338.6299941402 delta = 1.83043e-01
                      3634 integrals
      iter     3 energy = -338.6346370836 delta = 2.15907e-02
                      3630 integrals
      iter     4 energy = -338.6350035244 delta = 8.43785e-03
                      3634 integrals
      iter     5 energy = -338.6350163964 delta = 1.31845e-03
                      3632 integrals
      iter     6 energy = -338.6350165986 delta = 1.95700e-04
                      3634 integrals
      iter     7 energy = -338.6350166219 delta = 5.43256e-06

      HOMO is     7  A' =  -0.292269
      LUMO is     3  A" =   0.487395

      total scf energy = -338.6350166219

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            18     7
        Maximum orthogonalization residual = 4.83858
        Minimum orthogonalization residual = 0.0117473
        The number of electrons in the projected density = 17.9733

  docc = [ 7 2 ]
  nbasis = 25

  Molecular formula H3P

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_ph3hfs631gscs
    restart_file  = dft_ph3hfs631gscs.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 = 145098 bytes
  integral cache = 31849702 bytes
  nuclear repulsion energy =   17.7386864920

                 52301 integrals
  Total integration points = 7026
  Integrated electron density error = 0.000037705762
  iter     1 energy = -340.3157985090 delta = 3.00211e-01
                 52318 integrals
  Total integration points = 18470
  Integrated electron density error = 0.000018879312
  iter     2 energy = -340.4987940755 delta = 8.81208e-02
                 52293 integrals
  Total integration points = 18470
  Integrated electron density error = 0.000011483563
  iter     3 energy = -340.5068924087 delta = 3.24350e-02
                 52225 integrals
  Total integration points = 18470
  Integrated electron density error = 0.000013495315
  iter     4 energy = -340.5129881950 delta = 1.41388e-02
                 52318 integrals
  Total integration points = 39232
  Integrated electron density error = 0.000001604919
  iter     5 energy = -340.5134454472 delta = 3.21300e-03
                 52237 integrals
  Total integration points = 39232
  Integrated electron density error = 0.000001568720
  iter     6 energy = -340.5134843344 delta = 6.97306e-04
                 52318 integrals
  Total integration points = 70998
  Integrated electron density error = -0.000002266671
  iter     7 energy = -340.5134829660 delta = 2.16835e-05
                 52267 integrals
  Total integration points = 70998
  Integrated electron density error = -0.000002266953
  iter     8 energy = -340.5134829689 delta = 5.68936e-06
                 52318 integrals
  Total integration points = 70998
  Integrated electron density error = -0.000002266929
  iter     9 energy = -340.5134829690 delta = 1.28765e-06
                 52257 integrals
  Total integration points = 70998
  Integrated electron density error = -0.000002266948
  iter    10 energy = -340.5134829690 delta = 3.57085e-07
                 52318 integrals
  Total integration points = 70998
  Integrated electron density error = -0.000002266948
  iter    11 energy = -340.5134829690 delta = 5.23310e-08
                 52310 integrals
  Total integration points = 70998
  Integrated electron density error = -0.000002266948
  iter    12 energy = -340.5134829690 delta = 2.44098e-08

  HOMO is     7  A' =  -0.188804
  LUMO is     3  A" =   0.050192

  total scf energy = -340.5134829690

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

  Total integration points = 70998
  Integrated electron density error = -0.000002267358
  Total Gradient:
       1   P  -0.0000838074  -0.0421671211  -0.0000000000
       2   H   0.0086192019   0.0140440429  -0.0148961899
       3   H   0.0086192019   0.0140440429   0.0148961899
       4   H  -0.0171545964   0.0140790353  -0.0000000000
Value of the MolecularEnergy: -340.5134829690


  Gradient of the MolecularEnergy:
      1   -0.0259945896
      2    0.0000196635
      3   -0.0284128905
      4   -0.0000195357

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.322552e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.322552e-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: H3P
      molecule<Molecule>: (
        symmetry = cs
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     P [   -0.0041000000     0.5472000000     0.0000000000]
           2     H [   -0.6045000000    -0.1814000000     1.0377000000]
           3     H [   -0.6045000000    -0.1814000000    -1.0377000000]
           4     H [    1.1930000000    -0.1844000000     0.0000000000]
        }
      )
      Atomic Masses:
         30.97376    1.00783    1.00783    1.00783

      Bonds:
        STRE       s1     1.40291    1    2         P-H
        STRE       s2     1.40291    1    3         P-H
        STRE       s3     1.40296    1    4         P-H
      Bends:
        BEND       b1    95.40769    2    1    3      H-P-H
        BEND       b2    95.41371    2    1    4      H-P-H
        BEND       b3    95.41371    3    1    4      H-P-H
      Out of Plane:
        OUT        o1    81.94485    2    1    3    4   H-P-H-H
        OUT        o2   -81.94485    3    1    2    4   H-P-H-H
        OUT        o3    81.94082    4    1    2    3   H-P-H-H

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

    GaussianBasisSet:
      nbasis = 25
      nshell = 11
      nprim  = 29
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    P   -0.114819  5.569009  9.518486  0.027324
        2    H    0.038271  0.961729
        3    H    0.038271  0.961729
        4    H    0.038276  0.961724

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

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 9
      docc = [ 7 2 ]

    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_ph3hfs631gscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.82 6.83
  NAO:                        0.01 0.01
  calc:                       6.70 6.71
    compute gradient:         1.95 1.96
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  1.94 1.94
        grad:                 1.94 1.94
          integrate:          1.69 1.68
          two-body:           0.14 0.14
            contribution:     0.07 0.07
              start thread:   0.07 0.07
              stop thread:    0.00 0.00
            setup:            0.07 0.06
    vector:                   4.75 4.75
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   4.61 4.61
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            4.41 4.40
        local data:           0.01 0.00
        setup:                0.01 0.01
        start thread:         0.15 0.16
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.10 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          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 18:53:41 2005

