
                    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 14:04:53 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/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = methods_hsosks_b88
    restart_file  = methods_hsosks_b88.ckpt
    restart       = yes
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -38.8225844660 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001776397
  iter     2 energy =  -38.9030052032 delta = 2.16604e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001427328
  iter     3 energy =  -38.9058894505 delta = 5.19535e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000443288
  iter     4 energy =  -38.9070852115 delta = 1.89601e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000450095
  iter     5 energy =  -38.9071197088 delta = 4.51246e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000002163
  iter     6 energy =  -38.9071244195 delta = 1.47057e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000002111
  iter     7 energy =  -38.9071246347 delta = 3.15280e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000002192
  iter     8 energy =  -38.9071246665 delta = 1.10970e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000002188
  iter     9 energy =  -38.9071246702 delta = 3.77044e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000002185
  iter    10 energy =  -38.9071246704 delta = 9.68199e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000002184
  iter    11 energy =  -38.9071246704 delta = 2.95617e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000002184
  iter    12 energy =  -38.9071246704 delta = 8.60657e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000002184
  iter    13 energy =  -38.9071246704 delta = 2.89979e-08

  HOMO is     1  B1 =  -0.104518
  LUMO is     4  A1 =   0.070164

  total scf energy =  -38.9071246704

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

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000002590
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0407665978
       2   H  -0.0000000000  -0.0235070237   0.0203832989
       3   H  -0.0000000000   0.0235070237   0.0203832989

  Value of the MolecularEnergy:  -38.9071246704


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0407665978
      4   -0.0000000000
      5   -0.0235070237
      6    0.0203832989
      7   -0.0000000000
      8    0.0235070237
      9    0.0203832989

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.052459e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.052459e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         32.27 45.29
  calc:                       32.01 45.03
    compute gradient:         11.73 14.48
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.69 14.44
        grad:                 11.69 14.44
          integrate:          11.22 13.95
          two-body:            0.19  0.21
    vector:                   20.27 30.55
      density:                 0.00  0.01
      evals:                   0.02  0.02
      extrap:                  0.04  0.04
      fock:                   19.91 30.19
        integrate:            19.30 29.57
        start thread:          0.13  0.14
        stop thread:           0.00  0.02
  input:                       0.26  0.26
    vector:                    0.08  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.02  0.01
      fock:                    0.05  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:05:39 2002

