
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Tue Aug  5 15:49:16 2003

  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 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      8     0     4     2
      Maximum orthogonalization residual = 3.50763
      Minimum orthogonalization residual = 0.0574104
      docc = [ 3 0 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 519368 bytes
      integral cache = 31478952 bytes
      nuclear repulsion energy =    9.1571164588

                      4284 integrals
      iter     1 energy =  -75.6929826973 delta = 2.35942e-01
                      4284 integrals
      iter     2 energy =  -75.9969199201 delta = 5.90609e-02
                      4284 integrals
      iter     3 energy =  -76.0095041153 delta = 1.43489e-02
                      4284 integrals
      iter     4 energy =  -76.0104942081 delta = 5.95029e-03
                      4284 integrals
      iter     5 energy =  -76.0106554883 delta = 1.61684e-03
                      4284 integrals
      iter     6 energy =  -76.0106673002 delta = 6.25926e-04
                      4284 integrals
      iter     7 energy =  -76.0106682882 delta = 2.13656e-04
                      4284 integrals
      iter     8 energy =  -76.0106683083 delta = 3.37517e-05
                      4284 integrals
      iter     9 energy =  -76.0106683092 delta = 6.20338e-06
                      4284 integrals
      iter    10 energy =  -76.0106683092 delta = 1.59873e-06

      HOMO is     1  B2 =  -0.504005
      LUMO is     4  A1 =   0.218660

      total scf energy =  -76.0106683092

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):     11     2     7     4
        Maximum orthogonalization residual = 3.66509
        Minimum orthogonalization residual = 0.0352018
        The number of electrons in the projected density = 9.99253

  docc = [ 3 0 1 1 ]
  nbasis = 24
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = mp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v
    restart_file  = mp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  integral intermediate storage = 1604320 bytes
  integral cache = 30390880 bytes
  nuclear repulsion energy =    9.1571164588

                 31972 integrals
  iter     1 energy =  -75.9894459794 delta = 1.63329e-01
                 31972 integrals
  iter     2 energy =  -76.0251605458 delta = 1.17686e-02
                 31972 integrals
  iter     3 energy =  -76.0258587095 delta = 1.94237e-03
                 31972 integrals
  iter     4 energy =  -76.0258857767 delta = 4.37784e-04
                 31972 integrals
  iter     5 energy =  -76.0258879700 delta = 1.05751e-04
                 31972 integrals
  iter     6 energy =  -76.0258882354 delta = 4.25530e-05
                 31972 integrals
  iter     7 energy =  -76.0258882399 delta = 5.95052e-06
                 31972 integrals
  iter     8 energy =  -76.0258882402 delta = 2.04017e-06
                 31972 integrals
  iter     9 energy =  -76.0258882403 delta = 3.87937e-07
                 31972 integrals
  iter    10 energy =  -76.0258882403 delta = 5.58911e-08
                 31972 integrals
  iter    11 energy =  -76.0258882403 delta = 1.32442e-08

  HOMO is     1  B2 =  -0.491067
  LUMO is     4  A1 =   0.185922

  total scf energy =  -76.0258882403

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1746496 Bytes
  Total memory used per node:     2117440 Bytes
  Memory required for one pass:   2117440 Bytes
  Minimum memory required:        1839232 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     24       11       5  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Memory used for integral storage:       1731520 Bytes
  Size of global distributed array:       221184 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  3   0), 10.6% complete
    working on shell pair (  4   2), 19.7% complete
    working on shell pair (  5   3), 28.8% complete
    working on shell pair (  6   3), 37.9% complete
    working on shell pair (  7   2), 47.0% complete
    working on shell pair (  8   0), 56.1% complete
    working on shell pair (  8   6), 65.2% complete
    working on shell pair (  9   3), 74.2% complete
    working on shell pair (  9   9), 83.3% complete
    working on shell pair ( 10   5), 92.4% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Entered ABS A intermediates evaluator
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1766664 Bytes
  Total memory used per node:     1966264 Bytes
  Memory required for one pass:   1966264 Bytes
  Minimum memory required:        1817944 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    1      0     24       11       5     41           18           5  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Using canonical orthogonalization.
  n(basis):     18     4    12     7
  Maximum orthogonalization residual = 5.65442
  Minimum orthogonalization residual = 0.00288355
  Memory used for integral storage:       1738240 Bytes
  Size of global distributed array:       104960 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.5% complete
    working on shell pair (  1   1), 10.1% complete
    working on shell pair (  2   2), 19.7% complete
    working on shell pair (  3   3), 29.3% complete
    working on shell pair (  4   4), 38.9% complete
    working on shell pair (  5   5), 48.5% complete
    working on shell pair (  6   6), 58.1% complete
    working on shell pair (  7   7), 67.7% complete
    working on shell pair (  8   8), 77.3% complete
    working on shell pair (  9   9), 86.9% complete
    working on shell pair ( 10  10), 96.5% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.089284
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.161984

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.003960461   -0.001320330   -0.005280791
      3       1     -0.003747485   -0.001683595   -0.005431080
      3       2     -0.012542918   -0.001992856   -0.014535774
      4       1     -0.003902777   -0.002216150   -0.006118926
      4       2     -0.013243015   -0.002184662   -0.015427676
      4       3     -0.013233124   -0.002586589   -0.015819713

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.008947046   -0.004152508   -0.013099554
      1       2     -0.007126329   -0.003853651   -0.010979980
      1       3     -0.005670300   -0.003889940   -0.009560240
      1       4     -0.005513297   -0.004666563   -0.010179860
      2       1     -0.007126329   -0.003853651   -0.010979980
      2       2     -0.019751020   -0.004663582   -0.024414602
      2       3     -0.009497153   -0.002305946   -0.011803099
      2       4     -0.007762950   -0.003392967   -0.011155917
      3       1     -0.005670300   -0.003889940   -0.009560240
      3       2     -0.009497153   -0.002305946   -0.011803099
      3       3     -0.017329041   -0.006957723   -0.024286764
      3       4     -0.008329162   -0.004363087   -0.012692249
      4       1     -0.005513297   -0.004666563   -0.010179860
      4       2     -0.007762950   -0.003392967   -0.011155917
      4       3     -0.008329162   -0.004363087   -0.012692249
      4       4     -0.016925640   -0.007869918   -0.024795558

  RHF energy [au]:                            -76.025888240260
  MP2 correlation energy [au]:                 -0.201380908046
  (MBPT2)-R12/ A correlation energy [au]:      -0.080572222742
  MBPT2-R12/ A correlation energy [au]:        -0.281953130788
  MBPT2-R12/ A energy [au]:                   -76.307841371048

Value of the MolecularEnergy:  -76.3078413710

  MBPT2_R12:
    Standard Approximation: A
    Spin-adapted algorithm: false
    Transformed Integrals file: /tmp/r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 41
        nshell = 18
        nprim  = 31
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 1.718623e-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     0.3693729440]
             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 = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 1.718623e-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     0.3693729440]
               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 = 24
          nshell = 11
          nprim  = 24
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

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


  The following keywords in "mp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                 CPU Wall
mpqc:                           2.49 3.22
  calc:                         2.23 2.96
    mp2-r12/a energy:           2.23 2.96
      mp2-r12/a pair energies:  0.00 0.00
      r12a-abs-mem:             0.79 0.80
        mp2-r12/a passes:       0.78 0.79
          4. q.t.:              0.00 0.00
          MO ints store:        0.00 0.00
          grt+1.qt+2.qt:        0.77 0.78
        mp2-r12a intermeds:     0.00 0.00
          MO ints contraction:  0.00 0.00
          MO ints retrieve:     0.00 0.00
      r12a-sbs-mem:             0.38 0.39
        mp2-r12/a passes:       0.37 0.38
          3. q.t.:              0.00 0.00
          4. q.t.:              0.00 0.00
          MO ints store:        0.00 0.00
          compute emp2:         0.00 0.00
          grt+1.qt+2.qt:        0.37 0.38
        mp2-r12a intermeds:     0.01 0.00
          MO ints contraction:  0.00 0.00
          MO ints retrieve:     0.00 0.00
      vector:                   1.06 1.77
        density:                0.00 0.00
        evals:                  0.01 0.00
        extrap:                 0.00 0.01
        fock:                   1.04 1.75
          accum:                0.00 0.00
          ao_gmat:              1.00 1.57
            start thread:       1.00 1.56
            stop thread:        0.00 0.00
          init pmax:            0.00 0.00
          local data:           0.00 0.00
          setup:                0.01 0.01
          sum:                  0.00 0.00
          symm:                 0.02 0.17
  input:                        0.26 0.26
    vector:                     0.15 0.16
      density:                  0.00 0.00
      evals:                    0.00 0.00
      extrap:                   0.00 0.00
      fock:                     0.14 0.15
        accum:                  0.00 0.00
        ao_gmat:                0.12 0.12
          start thread:         0.12 0.12
          stop thread:          0.00 0.00
        init pmax:              0.00 0.00
        local data:             0.00 0.00
        setup:                  0.00 0.01
        sum:                    0.00 0.00
        symm:                   0.01 0.01

  End Time: Tue Aug  5 15:49:19 2003

