
                    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 13:33:57 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/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     3
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 2 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     2   B =  -0.386942
      LUMO is     4   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            16    14
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 2 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = h2o_mp2006311gssc2
    restart_file  = h2o_mp2006311gssc2.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:    9600 Bytes
  Total memory used per node:     262000 Bytes
  Memory required for one pass:   262000 Bytes
  Minimum memory required:        69040 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

                 76100 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87876e-02
                 76172 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60088e-02
                 76171 integrals
  iter     3 energy =  -76.0437203774 delta = 6.51247e-03
                 76172 integrals
  iter     4 energy =  -76.0452919297 delta = 2.49144e-03
                 76171 integrals
  iter     5 energy =  -76.0456219496 delta = 9.39494e-04
                 76171 integrals
  iter     6 energy =  -76.0456765838 delta = 5.90423e-04
                 76172 integrals
  iter     7 energy =  -76.0456769438 delta = 3.85386e-05
                 76172 integrals
  iter     8 energy =  -76.0456769852 delta = 1.27747e-05
                 76171 integrals
  iter     9 energy =  -76.0456769889 delta = 4.03046e-06
                 76172 integrals
  iter    10 energy =  -76.0456769891 delta = 9.71539e-07
                 76171 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56233e-07
                 76172 integrals
  iter    12 energy =  -76.0456769891 delta = 3.13550e-08

  HOMO is     2   B =  -0.497601
  LUMO is     4   A =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 260598 Bytes
  Memory used for integral storage:       15748301 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 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  -0.04510001  2   B  2   B ->  5   B  5   B (+-+-)
     2  -0.03742631  3   A  3   A ->  6   A  6   A (+-+-)
     3  -0.03122608  2   B  3   A ->  5   B  6   A (+-+-)
     4  -0.02685570  1   B  1   B ->  4   B  4   B (+-+-)
     5  -0.02629418  2   B  3   A ->  5   B  6   A (++++)
     6   0.02441203  2   B  1   B ->  5   B  6   B (+-+-)
     7  -0.02404366  1   B  1   B ->  6   B  6   B (+-+-)
     8  -0.02272080  1   B  1   B ->  5   A  5   A (+-+-)
     9  -0.02189394  3   A  3   A ->  4   B  4   B (+-+-)
    10   0.02150831  3   A  1   B ->  6   A  6   B (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997495452
  MP2 energy [au]:                    -76.281674484565

  Value of the MolecularEnergy:  -76.2816744846

  MBPT2:
    Function Parameters:
      value_accuracy    = 9.362066e-07 (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 = c2
        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 = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 9.362066e-09 (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 = c2
          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 = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 2 ]


  The following keywords in "h2o_mp2006311gssc2.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                            CPU Wall
mpqc:                      0.65 0.68
  calc:                    0.46 0.48
    mp2-mem:               0.46 0.48
      mp2 passes:          0.20 0.20
        3. q.t.:           0.01 0.01
        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:    0.19 0.18
      vector:              0.23 0.26
        density:           0.01 0.00
        evals:             0.01 0.01
        extrap:            0.01 0.01
        fock:              0.17 0.21
          accum:           0.00 0.00
          ao_gmat:         0.12 0.14
            start thread:  0.12 0.12
            stop thread:   0.00 0.02
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.02 0.02
          sum:             0.00 0.00
          symm:            0.03 0.03
  input:                   0.19 0.20
    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 0.00
          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:              0.01 0.01

  End Time: Sat Apr  6 13:33:57 2002

