
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n83
  Start Time: Sun Jan  9 18:47:31 2005

  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/pc-4-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 321

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_ch2scfpc4augc2v
    restart_file  = basis1_ch2scfpc4augc2v.ckpt
    restart       = no
    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

  integral intermediate storage = 12983641 bytes
  integral cache = 18189463 bytes
  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):           110    53    67    91
        Maximum orthogonalization residual = 10.511
        Minimum orthogonalization residual = 3.3288e-07
        The number of electrons in the projected density = 7.99902

  nuclear repulsion energy =    6.0343091106

             710397854 integrals
  iter     1 energy =  -38.7632336793 delta = 2.50196e-02
             708188472 integrals
  iter     2 energy =  -38.8895117812 delta = 2.27832e-02
             714119381 integrals
  iter     3 energy =  -38.8949837306 delta = 1.05490e-03
             710077720 integrals
  iter     4 energy =  -38.8957635540 delta = 1.56850e-04
             716902830 integrals
  iter     5 energy =  -38.8958988721 delta = 5.19178e-05
             711597166 integrals
  iter     6 energy =  -38.8959142469 delta = 1.76941e-05
             709378489 integrals
  iter     7 energy =  -38.8959154428 delta = 5.99369e-06
             718949309 integrals
  iter     8 energy =  -38.8959154700 delta = 1.31340e-06
             719609141 integrals
  iter     9 energy =  -38.8959154704 delta = 1.26072e-07
             710135565 integrals
  iter    10 energy =  -38.8959154704 delta = 2.17906e-08

  HOMO is     3  A1 =  -0.397244
  LUMO is     4  A1 =   0.015769

  total scf energy =  -38.8959154704

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

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0138792793
       2   H  -0.0000000000   0.0049368135   0.0069396397
       3   H  -0.0000000000  -0.0049368135   0.0069396397
Value of the MolecularEnergy:  -38.8959154704


  Gradient of the MolecularEnergy:
      1    0.0124425255
      2    0.0015869276

  Function Parameters:
    value_accuracy    = 3.886931e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.886931e-07 (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: CH2
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8600000000     0.6000000000]
         3     H [   -0.0000000000    -0.8600000000     0.6000000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.10887    1    2         C-H
      STRE       s2     1.10887    1    3         C-H
    Bends:
      BEND       b1   101.71203    2    1    3      H-C-H

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

  GaussianBasisSet:
    nbasis = 321
    nshell = 81
    nprim  = 110
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    C   -0.085622  3.605217  2.464769  0.014711  0.000330  0.000581  0.000014
      2    H    0.042811  0.951699  0.003468  0.001422  0.000556  0.000044
      3    H    0.042811  0.951699  0.003468  0.001422  0.000556  0.000044

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scfpc4augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         3390.72 3390.66
  NAO:                           2.22    2.22
  calc:                       3388.40 3388.33
    compute gradient:          955.09  955.07
      nuc rep:                   0.00    0.00
      one electron gradient:     4.32    4.32
      overlap gradient:          1.00    1.00
      two electron gradient:   949.76  949.74
        contribution:          937.47  937.45
          start thread:        937.44  937.42
          stop thread:           0.00    0.00
        setup:                  12.29   12.29
    vector:                   2433.31 2433.26
      density:                   0.08    0.07
      evals:                     0.39    0.39
      extrap:                    0.28    0.28
      fock:                   2430.00 2429.94
        accum:                   0.00    0.00
        ao_gmat:              2425.06 2425.03
          start thread:       2425.06 2425.03
          stop thread:           0.00    0.00
        init pmax:               0.02    0.01
        local data:              0.32    0.31
        setup:                   1.86    1.86
        sum:                     0.00    0.00
        symm:                    2.34    2.33
      vector:                    0.02    0.02
        density:                 0.00    0.00
        evals:                   0.00    0.00
        extrap:                  0.00    0.00
        fock:                    0.02    0.01
          accum:                 0.00    0.00
          ao_gmat:               0.00    0.00
            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:                 0.00    0.00
          sum:                   0.00    0.00
          symm:                  0.02    0.00
  input:                         0.10    0.11

  End Time: Sun Jan  9 19:44:02 2005

