
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:49 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/aug-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):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      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 =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):           129    93
        Maximum orthogonalization residual = 9.38235
        Minimum orthogonalization residual = 3.24343e-05
        The number of electrons in the projected density = 17.9827

  docc = [ 7 2 ]
  nbasis = 222

  Molecular formula H3P

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_ph3scfaugccpvqzcs
    restart_file  = basis2_ph3scfaugccpvqzcs.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 = 4444475 bytes
  integral cache = 27159477 bytes
  nuclear repulsion energy =   18.1371373021

             176087542 integrals
  iter     1 energy = -342.2232483332 delta = 3.64481e-02
             176401531 integrals
  iter     2 energy = -342.4789429836 delta = 2.91682e-02
             178001477 integrals
  iter     3 energy = -342.4884350472 delta = 2.34625e-03
             176320066 integrals
  iter     4 energy = -342.4892948841 delta = 4.90549e-04
             179075653 integrals
  iter     5 energy = -342.4894219960 delta = 2.17047e-04
             177224049 integrals
  iter     6 energy = -342.4894429451 delta = 1.28444e-04
             179427962 integrals
  iter     7 energy = -342.4894431714 delta = 1.08198e-05
             176564830 integrals
  iter     8 energy = -342.4894431979 delta = 3.73917e-06
             179514707 integrals
  iter     9 energy = -342.4894431993 delta = 5.59062e-07
             176434828 integrals
  iter    10 energy = -342.4894431993 delta = 1.67838e-07
             179537152 integrals
  iter    11 energy = -342.4894431993 delta = 3.63722e-08

  HOMO is     7  A' =  -0.366385
  LUMO is     8  A' =   0.025663

  total scf energy = -342.4894431993

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

  Total Gradient:
       1   P   0.0010301457  -0.0399862153  -0.0000000000
       2   H   0.0050541551   0.0131164063  -0.0089658028
       3   H   0.0050541551   0.0131164063   0.0089658028
       4   H  -0.0111384558   0.0137534028  -0.0000000000
Value of the MolecularEnergy: -342.4894431993


  Gradient of the MolecularEnergy:
      1   -0.0234210474
      2   -0.0008625185
      3   -0.0180059467
      4    0.0000237893

  Function Parameters:
    value_accuracy    = 4.222674e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.222674e-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 [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

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

  GaussianBasisSet:
    nbasis = 222
    nshell = 61
    nprim  = 86
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    P    0.181034  5.488825  9.294446  0.033522  0.001886  0.000287
      2    H   -0.060228  1.051246  0.007583  0.001072  0.000327
      3    H   -0.060228  1.051246  0.007583  0.001072  0.000327
      4    H   -0.060579  1.051524  0.007641  0.001084  0.000330

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

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

  The following keywords in "basis2_ph3scfaugccpvqzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         726.09 726.08
  NAO:                          0.79   0.79
  calc:                       724.82 724.79
    compute gradient:         199.60 199.60
      nuc rep:                  0.00   0.00
      one electron gradient:    1.25   1.24
      overlap gradient:         0.38   0.38
      two electron gradient:  197.97 197.97
        contribution:         194.22 194.22
          start thread:       194.20 194.20
          stop thread:          0.00   0.00
        setup:                  3.75   3.76
    vector:                   525.21 525.20
      density:                  0.08   0.08
      evals:                    0.48   0.49
      extrap:                   0.33   0.32
      fock:                   523.88 523.86
        accum:                  0.00   0.00
        ao_gmat:              522.77 522.75
          start thread:       522.77 522.75
          stop thread:          0.00   0.00
        init pmax:              0.00   0.01
        local data:             0.16   0.16
        setup:                  0.34   0.35
        sum:                    0.00   0.00
        symm:                   0.53   0.53
  input:                        0.48   0.49
    vector:                     0.03   0.03
      density:                  0.00   0.00
      evals:                    0.00   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 18:59:55 2005

