
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:48:33 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/pc-0-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):             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):            19     7
        Maximum orthogonalization residual = 5.53976
        Minimum orthogonalization residual = 0.0157896
        The number of electrons in the projected density = 17.9642

  docc = [ 7 2 ]
  nbasis = 26

  Molecular formula H3P

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_ph3scfpc0augcs
    restart_file  = basis2_ph3scfpc0augcs.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 = 90291 bytes
  integral cache = 31904093 bytes
  nuclear repulsion energy =   18.1371373021

                 45769 integrals
  iter     1 energy = -341.9604070827 delta = 2.81822e-01
                 46299 integrals
  iter     2 energy = -342.2514253097 delta = 5.23099e-02
                 46093 integrals
  iter     3 energy = -342.2580444756 delta = 8.47733e-03
                 46308 integrals
  iter     4 energy = -342.2586165689 delta = 2.56140e-03
                 46239 integrals
  iter     5 energy = -342.2587369588 delta = 1.57292e-03
                 46036 integrals
  iter     6 energy = -342.2587408092 delta = 3.12968e-04
                 46308 integrals
  iter     7 energy = -342.2587409806 delta = 7.98124e-05
                 46308 integrals
  iter     8 energy = -342.2587409822 delta = 6.81128e-06
                 46124 integrals
  iter     9 energy = -342.2587409825 delta = 2.03796e-06
                 45931 integrals
  iter    10 energy = -342.2587409826 delta = 9.47938e-07
                 46308 integrals
  iter    11 energy = -342.2587409824 delta = 7.64172e-08
                 46064 integrals
  iter    12 energy = -342.2587409824 delta = 1.13751e-08

  HOMO is     7  A' =  -0.369708
  LUMO is     8  A' =   0.037270

  total scf energy = -342.2587409824

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

  Total Gradient:
       1   P   0.0010107288  -0.0400709041   0.0000000000
       2   H   0.0079449701   0.0131443092  -0.0139772570
       3   H   0.0079449701   0.0131443092   0.0139772570
       4   H  -0.0169006690   0.0137822856  -0.0000000000
Value of the MolecularEnergy: -342.2587409824


  Gradient of the MolecularEnergy:
      1   -0.0235105375
      2   -0.0008389097
      3   -0.0280427089
      4   -0.0000414022

  Function Parameters:
    value_accuracy    = 3.347714e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.347714e-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 = 26
    nshell = 18
    nprim  = 39
    name = "pc-0-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    P   -0.022307  5.472696  9.549612
      2    H    0.007460  0.992540
      3    H    0.007460  0.992540
      4    H    0.007386  0.992614

  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_ph3scfpc0augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.56 0.57
  NAO:                        0.02 0.02
  calc:                       0.45 0.45
    compute gradient:         0.18 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  0.16 0.16
        contribution:         0.13 0.13
          start thread:       0.13 0.13
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.27 0.27
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.24 0.24
        accum:                0.00 0.00
        ao_gmat:              0.21 0.20
          start thread:       0.21 0.20
          stop thread:        0.00 0.00
        init pmax:            0.01 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.09 0.09
    vector:                   0.03 0.03
      density:                0.01 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 18:48:34 2005

