
                    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 14:15:26 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/6-311PPgSS.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     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      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 =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0120185
        The number of electrons in the projected density = 9.99429

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = orthog_h2omp2v2006311ppgssc2vt0gs
    restart_file  = orthog_h2omp2v2006311ppgssc2vt0gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       5      0      31     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     187020 Bytes
  Memory required for one pass:   187020 Bytes
  Minimum memory required:        67948 Bytes
  Batch size:                     5
  npass = 1 rest = 0

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

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150708 integrals
  iter     1 energy =  -75.7439938461 delta = 8.44091e-02
                150928 integrals
  iter     2 energy =  -76.0353465108 delta = 2.76627e-02
                150928 integrals
  iter     3 energy =  -76.0499225443 delta = 6.20420e-03
                150928 integrals
  iter     4 energy =  -76.0521056660 delta = 2.07851e-03
                150928 integrals
  iter     5 energy =  -76.0525719334 delta = 9.07128e-04
                150927 integrals
  iter     6 energy =  -76.0526768735 delta = 6.42393e-04
                150928 integrals
  iter     7 energy =  -76.0526778700 delta = 4.64144e-05
                150928 integrals
  iter     8 energy =  -76.0526780059 delta = 1.97525e-05
                150928 integrals
  iter     9 energy =  -76.0526780125 delta = 3.92088e-06
                150928 integrals
  iter    10 energy =  -76.0526780126 delta = 6.85873e-07
                150928 integrals
  iter    11 energy =  -76.0526780126 delta = 1.14805e-07
                150928 integrals
  iter    12 energy =  -76.0526780126 delta = 7.00417e-08

  HOMO is     1  B2 =  -0.508797
  LUMO is     4  A1 =   0.043753

  total scf energy =  -76.0526780126
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -76.052678012647
  OPT1 energy [au]:                   -76.293109218100
  OPT2 second order correction [au]:   -0.240431205453
  OPT2 energy [au]:                   -76.293109218100
  ZAPT2 correlation energy [au]:       -0.240431205453
  ZAPT2 energy [au]:                  -76.293109218100

  Value of the MolecularEnergy:  -76.2931092181

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.438663e-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 = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

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

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.438663e-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 = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2v2006311ppgssc2vt0gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.74 1.74
  calc:                      1.54 1.53
    4. quart. tr.:           0.01 0.00
    RS loop:                 1.03 1.03
      2. quart. tr.:         0.06 0.06
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.92 0.94
        1. quart. tr.:       0.14 0.14
        erep:                0.69 0.69
      bzerofast trans_int1:  0.03 0.01
      bzerofast trans_int2:  0.00 0.00
    compute ecorr:           0.00 0.00
    global sum trans_int4:   0.00 0.00
    vector:                  0.49 0.47
      density:               0.00 0.01
      evals:                 0.01 0.01
      extrap:                0.01 0.02
      fock:                  0.44 0.41
        accum:               0.00 0.00
        ao_gmat:             0.26 0.27
          start thread:      0.25 0.25
          stop thread:       0.00 0.02
        init pmax:           0.00 0.00
        local data:          0.01 0.00
        setup:               0.07 0.06
        sum:                 0.00 0.00
        symm:                0.10 0.07
  input:                     0.20 0.20
    vector:                  0.03 0.04
      density:               0.00 0.00
      evals:                 0.01 0.00
      extrap:                0.00 0.01
      fock:                  0.02 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:               0.02 0.01
        sum:                 0.00 0.00
        symm:                0.00 0.01

  End Time: Sat Apr  6 14:15:28 2002

