
                    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 14:15:13 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
        n(orthog SO):     16     2     9     6
        WARNING: 3 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0964867
        The number of electrons in the projected density = 9.99345

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = orthog_h2omp2006311ppgssc2vt1gs
    restart_file  = orthog_h2omp2006311ppgssc2vt1gs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    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:    28048 Bytes
  Total memory used per node:     372128 Bytes
  Memory required for one pass:   372128 Bytes
  Minimum memory required:        106016 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     36       16       5  
   nocc   nvir   nfzc   nfzv
    5      28     0      0   

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

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

                147326 integrals
  iter     1 energy =  -75.7427383609 delta = 8.45371e-02
                150822 integrals
  iter     2 energy =  -76.0352621803 delta = 2.69078e-02
                150820 integrals
  iter     3 energy =  -76.0498703198 delta = 6.41265e-03
                150822 integrals
  iter     4 energy =  -76.0520184558 delta = 2.05220e-03
                150764 integrals
  iter     5 energy =  -76.0524787797 delta = 9.44177e-04
                150792 integrals
  iter     6 energy =  -76.0525845083 delta = 6.60451e-04
                150822 integrals
  iter     7 energy =  -76.0525853919 delta = 4.00333e-05
                150734 integrals
  iter     8 energy =  -76.0525855155 delta = 1.69510e-05
                150822 integrals
  iter     9 energy =  -76.0525855217 delta = 3.89405e-06
                150745 integrals
  iter    10 energy =  -76.0525855218 delta = 7.61642e-07
                150822 integrals
  iter    11 energy =  -76.0525855218 delta = 1.13287e-07
                150801 integrals
  iter    12 energy =  -76.0525855218 delta = 7.52282e-08

  HOMO is     1  B2 =  -0.508519
  LUMO is     4  A1 =   0.043806

  total scf energy =  -76.0525855218

  Memory used for integral intermediates: 906576 Bytes
  Memory used for integral storage:       15388696 Bytes
  Size of global distributed array:       259200 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  4   2), 10.3% complete
    working on shell pair (  6   3), 19.1% complete
    working on shell pair (  8   0), 27.9% complete
    working on shell pair (  9   3), 36.8% complete
    working on shell pair ( 10   5), 45.6% complete
    working on shell pair ( 11   6), 54.4% complete
    working on shell pair ( 12   6), 63.2% complete
    working on shell pair ( 13   5), 72.1% complete
    working on shell pair ( 14   3), 80.9% complete
    working on shell pair ( 15   0), 89.7% complete
    working on shell pair ( 15  12), 98.5% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.03329860  1  B2  1  B2 ->  3  B2  3  B2 (+-+-)
     2  -0.03114085  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
     3  -0.02456784  3  A1  3  A1 ->  8  A1  8  A1 (+-+-)
     4  -0.02312825  3  A1  3  A1 ->  3  B1  3  B1 (+-+-)
     5  -0.02301904  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     6   0.02213157  1  B2  1  B2 ->  3  B2  2  B2 (+-+-)
     7  -0.02174220  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02099624  1  B2  3  A1 ->  3  B2  8  A1 (+-+-)
     9  -0.02034757  1  B1  1  B1 ->  7  A1  7  A1 (+-+-)
    10  -0.02021065  3  A1  3  A1 ->  5  A1  5  A1 (+-+-)

  RHF energy [au]:                    -76.052585521819
  MP2 correlation energy [au]:         -0.240202533901
  MP2 energy [au]:                    -76.292788055720

  D1(MP2)                =   0.01650165
  S2 matrix 1-norm       =   0.01576331
  S2 matrix inf-norm     =   0.03466905
  S2 diagnostic          =   0.00752204

  Largest S2 values (unique determinants):
     1  -0.01576331  1  B2 ->  2  B2
     2  -0.01081951  3  A1 ->  5  A1
     3  -0.00413018  1  B1 ->  2  B1
     4  -0.00412347  1  B2 ->  6  B2
     5  -0.00402661  1  B1 ->  4  B1
     6   0.00398097  1  B1 ->  7  B1
     7  -0.00384883  3  A1 -> 15  A1
     8   0.00372017  1  B1 ->  9  B1
     9  -0.00369691  3  A1 ->  4  A1
    10   0.00340122  3  A1 -> 12  A1

  D2(MP1) =   0.11088079

  CPHF: iter =  1 rms(P) = 0.0049756739 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0007938077 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003556000 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000484926 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000090551 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000015643 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000001882 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000238 eps = 0.0000000100
  CPHF: iter =  9 rms(P) = 0.0000000023 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0151338801
       2   H   0.0035870824   0.0000000000   0.0075669400
       3   H  -0.0035870824   0.0000000000   0.0075669400

  Value of the MolecularEnergy:  -76.2927880557


  Gradient of the MolecularEnergy:
      1    0.0112213099
      2    0.0099817040

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.193583e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (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: 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    = 6.193583e-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 = 0.0000000000
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "orthog_h2omp2006311ppgssc2vt1gs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  2.38 2.51
  calc:                                2.17 2.31
    mp2-mem:                           2.17 2.31
      Laj:                             0.09 0.11
        make_gmat for Laj:             0.08 0.10
          gmat:                        0.08 0.10
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.05 0.05
        make_gmat for Wkj:             0.03 0.03
          gmat:                        0.03 0.03
      cphf:                            0.30 0.28
        gmat:                          0.26 0.25
      hcore contrib.:                  0.02 0.03
      mp2 passes:                      0.80 0.87
        1. q.b.t.:                     0.01 0.01
        2. q.b.t.:                     0.01 0.01
        3. q.t.:                       0.01 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.41 0.46
        4. q.t.:                       0.01 0.01
        Pab and Wab:                   0.03 0.02
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.32 0.34
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.27 0.33
      vector:                          0.48 0.47
        density:                       0.00 0.01
        evals:                         0.02 0.01
        extrap:                        0.02 0.02
        fock:                          0.42 0.41
          accum:                       0.00 0.00
          ao_gmat:                     0.26 0.27
            start thread:              0.26 0.25
            stop thread:               0.00 0.01
          init pmax:                   0.00 0.00
          local data:                  0.00 0.00
          setup:                       0.07 0.06
          sum:                         0.00 0.00
          symm:                        0.07 0.07
  input:                               0.20 0.20
    vector:                            0.04 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 14:15:15 2002

