
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:34:12 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 7
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = h2o_mp200sto3gc1
    restart_file  = h2o_mp200sto3gc1.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    840 Bytes
  Total memory used per node:     24200 Bytes
  Memory required for one pass:   24200 Bytes
  Minimum memory required:        8968 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

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

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

  HOMO is     5   A =  -0.386942
  LUMO is     6   A =   0.592900

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 31876 Bytes
  Memory used for integral storage:       15972802 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.05481866  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03186323  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03140095  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03056878  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02802046  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02720709  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02397865  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02153057  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01973867  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01868584  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444833
  MP2 energy [au]:                    -74.995745927543

  Value of the MolecularEnergy:  -74.9957459275

  MBPT2:
    Function Parameters:
      value_accuracy    = 9.286122e-09 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        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: H2O
      molecule<Molecule>: (
        symmetry = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990     0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

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

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 9.286122e-11 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule<Molecule>: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990     0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 5 ]


  The following keywords in "h2o_mp200sto3gc1.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        0.19 0.19
  calc:                      0.06 0.05
    mp2-mem:                 0.06 0.05
      mp2 passes:            0.00 0.01
        3. q.t.:             0.00 0.00
        4. q.t.:             0.00 0.00
        compute ecorr:       0.00 0.00
        divide (ia|jb)'s:    0.00 0.00
        erep+1.qt+2.qt:      0.00 0.01
      vector:                0.04 0.04
        density:             0.00 0.00
        evals:               0.00 0.00
        extrap:              0.00 0.00
        fock:                0.01 0.00
          accum:             0.00 0.00
          ao_gmat:           0.01 0.00
            start thread:    0.01 0.00
            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
        vector:              0.02 0.02
          density:           0.00 0.00
          evals:             0.00 0.00
          extrap:            0.00 0.00
          fock:              0.00 0.01
            accum:           0.00 0.00
            ao_gmat:         0.00 0.01
              start thread:  0.00 0.00
              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
  input:                     0.13 0.13

  End Time: Sat Apr  6 13:34:12 2002

