
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n88
  Start Time: Sun Jan  9 18:47:45 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/3-21gS.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):            18     7
        Maximum orthogonalization residual = 4.69196
        Minimum orthogonalization residual = 0.0171293
        The number of electrons in the projected density = 17.9665

  docc = [ 7 2 ]
  nbasis = 25

  Molecular formula H3P

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_ph3scf321gscs
    restart_file  = basis2_ph3scf321gscs.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 = 118218 bytes
  integral cache = 31876582 bytes
  nuclear repulsion energy =   18.1371373021

                 52256 integrals
  iter     1 energy = -340.6000743559 delta = 2.79150e-01
                 52309 integrals
  iter     2 energy = -340.8028608374 delta = 5.47382e-02
                 52200 integrals
  iter     3 energy = -340.8095573881 delta = 8.70629e-03
                 52318 integrals
  iter     4 energy = -340.8100415327 delta = 3.11671e-03
                 52200 integrals
  iter     5 energy = -340.8100801209 delta = 9.17581e-04
                 52318 integrals
  iter     6 energy = -340.8100811834 delta = 1.90127e-04
                 52318 integrals
  iter     7 energy = -340.8100811942 delta = 1.68418e-05
                 52152 integrals
  iter     8 energy = -340.8100811950 delta = 3.81879e-06
                 52053 integrals
  iter     9 energy = -340.8100811957 delta = 1.76242e-06
                 52318 integrals
  iter    10 energy = -340.8100811947 delta = 2.26051e-07
                 52135 integrals
  iter    11 energy = -340.8100811947 delta = 2.60459e-08

  HOMO is     7  A' =  -0.364887
  LUMO is     3  A" =   0.195567

  total scf energy = -340.8100811947

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

  Total Gradient:
       1   P   0.0010765048  -0.0426385853  -0.0000000000
       2   H   0.0043438895   0.0139915218  -0.0077502783
       3   H   0.0043438895   0.0139915218   0.0077502783
       4   H  -0.0097642838   0.0146555417   0.0000000000
Value of the MolecularEnergy: -340.8100811947


  Gradient of the MolecularEnergy:
      1   -0.0249600892
      2   -0.0009032255
      3   -0.0155554228
      4    0.0000362483

  Function Parameters:
    value_accuracy    = 1.657132e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.657132e-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 = 25
    nshell = 11
    nprim  = 19
    name = "3-21G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    P    0.150444  5.471255  9.336897  0.041404
      2    H   -0.050103  1.050103
      3    H   -0.050103  1.050103
      4    H   -0.050237  1.050237

  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_ph3scf321gscs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.24
  NAO:                        0.01 0.01
  calc:                       0.14 0.13
    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 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.09 0.09
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.06 0.07
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.03 0.04
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.01 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.07 0.09
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.02 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:                 0.01 0.00

  End Time: Sun Jan  9 18:47:46 2005

