
                    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 14:02:23 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.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 1 2 1 ]
  nbasis = 26

  Molecular formula C2H4

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = mbpt_mp2v1
    restart_file  = mbpt_mp2v1.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      16000000 Bytes
  Total memory used per node:     118780 Bytes
  Memory required for one pass:   118780 Bytes
  Minimum memory required:        35580 Bytes
  Batch size:                     6
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     26      14       4       6       0     16     2     2  

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

  integral intermediate storage = 80610 bytes
  integral cache = 15913774 bytes
  nuclear repulsion energy =   26.3555332531

                 21556 integrals
  iter     1 energy =  -76.8243749043 delta = 1.79716e-01
                 22939 integrals
  iter     2 energy =  -77.3365579427 delta = 6.02281e-02
                 21920 integrals
  iter     3 energy =  -77.3520793275 delta = 1.29418e-02
                 23332 integrals
  iter     4 energy =  -77.3534382711 delta = 3.38740e-03
                 22096 integrals
  iter     5 energy =  -77.3535159962 delta = 1.09708e-03
                 23565 integrals
  iter     6 energy =  -77.3535183440 delta = 1.78527e-04
                 23797 integrals
  iter     7 energy =  -77.3535183577 delta = 9.39277e-06
                 21928 integrals
  iter     8 energy =  -77.3535183571 delta = 2.70518e-06
                 24144 integrals
  iter     9 energy =  -77.3535183581 delta = 3.21725e-07
                 24269 integrals
  iter    10 energy =  -77.3535183581 delta = 1.52249e-08

  HOMO is     1 B1u =  -0.270241
  LUMO is     1 B3g =   0.056498

  total scf energy =  -77.3535183581
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 11025
  Number of shell quartets for which AO integrals
  were computed: 10196
  ROHF energy [au]:                   -77.353518358080
  OPT1 energy [au]:                   -77.583796085179
  OPT2 second order correction [au]:   -0.230277727098
  OPT2 energy [au]:                   -77.583796085179
  ZAPT2 correlation energy [au]:       -0.230277727098
  ZAPT2 energy [au]:                  -77.583796085179

  Value of the MolecularEnergy:  -77.5837960852

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.782629e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule<Molecule>: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.782629e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule<Molecule>: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 8
        docc = [ 3 1 0 0 0 1 2 1 ]


                              CPU Wall
mpqc:                        0.51 0.50
  calc:                      0.38 0.38
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.14 0.14
      2. quart. tr.:         0.00 0.01
      3. quart. tr.:         0.02 0.01
      PQ loop:               0.12 0.12
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
    vector:                  0.22 0.21
      density:               0.00 0.00
      evals:                 0.01 0.01
      extrap:                0.01 0.02
      fock:                  0.17 0.17
        accum:               0.00 0.00
        ao_gmat:             0.05 0.05
          start thread:      0.04 0.04
          stop thread:       0.00 0.00
        init pmax:           0.01 0.00
        local data:          0.00 0.00
        setup:               0.04 0.05
        sum:                 0.00 0.00
        symm:                0.06 0.06
  input:                     0.13 0.12

  End Time: Sat Apr  6 14:02:23 2002

