
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:48:13 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/cc-pv5z.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):           149   111
        Maximum orthogonalization residual = 7.82763
        Minimum orthogonalization residual = 5.41481e-05
        The number of electrons in the projected density = 17.9904

  docc = [ 7 2 ]
  nbasis = 260

  Molecular formula H3P

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_ph3scfccpv5zcs
    restart_file  = basis2_ph3scfccpv5zcs.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 = 14947609 bytes
  integral cache = 16509511 bytes
  nuclear repulsion energy =   18.1371373021

             292529968 integrals
  iter     1 energy = -342.0221981326 delta = 1.87246e-01
             292819284 integrals
  iter     2 energy = -342.4807809370 delta = 1.81792e-01
             305444220 integrals
  iter     3 energy = -342.4903394468 delta = 2.29820e-03
             292426699 integrals
  iter     4 energy = -342.4912299528 delta = 6.23443e-04
             318095728 integrals
  iter     5 energy = -342.4912824685 delta = 1.00600e-04
             301686942 integrals
  iter     6 energy = -342.4913025274 delta = 7.59721e-05
             323493274 integrals
  iter     7 energy = -342.4913027474 delta = 8.80099e-06
             295381961 integrals
  iter     8 energy = -342.4913027650 delta = 2.34060e-06
             292590585 integrals
  iter     9 energy = -342.4913027689 delta = 1.60630e-06
             330535696 integrals
  iter    10 energy = -342.4913027690 delta = 9.28254e-08
             303124461 integrals
  iter    11 energy = -342.4913027690 delta = 8.98207e-08

  HOMO is     7  A' =  -0.366370
  LUMO is     8  A' =   0.090969

  total scf energy = -342.4913027690

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

  Total Gradient:
       1   P   0.0010292440  -0.0393835965   0.0000000000
       2   H   0.0047790985   0.0129164691  -0.0084915904
       3   H   0.0047790985   0.0129164691   0.0084915904
       4   H  -0.0105874410   0.0135506583  -0.0000000000
Value of the MolecularEnergy: -342.4913027690


  Gradient of the MolecularEnergy:
      1   -0.0230653723
      2   -0.0008615638
      3   -0.0170574254
      4    0.0000249866

  Function Parameters:
    value_accuracy    = 7.221958e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.221958e-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 = 260
    nshell = 65
    nprim  = 96
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    P    0.193198  5.486379  9.285790  0.032156  0.001723  0.000334  0.000419
      2    H   -0.064284  1.056062  0.007056  0.000671  0.000473  0.000022
      3    H   -0.064284  1.056062  0.007056  0.000671  0.000473  0.000022
      4    H   -0.064630  1.056330  0.007112  0.000686  0.000478  0.000023

  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_ph3scfccpv5zcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1713.95 1713.93
  NAO:                           1.13    1.13
  calc:                       1711.94 1711.91
    compute gradient:          513.49  513.47
      nuc rep:                   0.00    0.00
      one electron gradient:     2.92    2.91
      overlap gradient:          0.76    0.76
      two electron gradient:   509.81  509.79
        contribution:          500.62  500.61
          start thread:        500.59  500.58
          stop thread:           0.00    0.00
        setup:                   9.19    9.19
    vector:                   1198.45 1198.44
      density:                   0.12    0.12
      evals:                     0.77    0.78
      extrap:                    0.49    0.48
      fock:                   1195.99 1196.00
        accum:                   0.00    0.00
        ao_gmat:              1194.11 1194.09
          start thread:       1194.11 1194.08
          stop thread:           0.00    0.00
        init pmax:               0.02    0.01
        local data:              0.22    0.22
        setup:                   0.60    0.64
        sum:                     0.00    0.00
        symm:                    0.89    0.89
  input:                         0.88    0.89
    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:                 0.00    0.01
          start thread:          0.00    0.01
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.00    0.00
        setup:                   0.01    0.00
        sum:                     0.00    0.00
        symm:                    0.00    0.00

  End Time: Sun Jan  9 19:16:47 2005

