
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n75
  Start Time: Sun Jan  9 18:46:25 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 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 25

  Molecular formula HB

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_bhscf631ppgssc2v
    restart_file  = basis1_bhscf631ppgssc2v.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 = 116109 bytes
  integral cache = 31878691 bytes
  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            14     1     5     5
        Maximum orthogonalization residual = 5.02326
        Minimum orthogonalization residual = 0.00402848
        The number of electrons in the projected density = 5.99796

  nuclear repulsion energy =    2.1511270285

                 68050 integrals
  iter     1 energy =  -25.0348470173 delta = 1.47505e-01
                 68050 integrals
  iter     2 energy =  -25.1201571860 delta = 5.34152e-02
                 68050 integrals
  iter     3 energy =  -25.1234338474 delta = 7.65108e-03
                 68050 integrals
  iter     4 energy =  -25.1238386123 delta = 3.41084e-03
                 68050 integrals
  iter     5 energy =  -25.1238641913 delta = 8.78247e-04
                 68050 integrals
  iter     6 energy =  -25.1238649562 delta = 1.38702e-04
                 68050 integrals
  iter     7 energy =  -25.1238649763 delta = 2.34843e-05
                 68050 integrals
  iter     8 energy =  -25.1238649768 delta = 2.81462e-06
                 68050 integrals
  iter     9 energy =  -25.1238649768 delta = 1.18372e-06
                 68050 integrals
  iter    10 energy =  -25.1238649768 delta = 8.00076e-08

  HOMO is     3  A1 =  -0.345534
  LUMO is     1  B1 =   0.031015

  total scf energy =  -25.1238649768

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

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0036500594
       2   H   0.0000000000   0.0000000000   0.0036500594
Value of the MolecularEnergy:  -25.1238649768


  Gradient of the MolecularEnergy:
      1    0.0036500594

  Function Parameters:
    value_accuracy    = 5.189271e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.189271e-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: HB
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

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

  GaussianBasisSet:
    nbasis = 25
    nshell = 9
    nprim  = 18
    name = "6-31++G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    B    0.366286  3.812392  0.816897  0.004425
      2    H   -0.366286  1.364084  0.002202

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

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

  The following keywords in "basis1_bhscf631ppgssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.25 0.25
  NAO:                        0.01 0.01
  calc:                       0.18 0.18
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.03 0.03
          start thread:       0.03 0.03
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.13 0.13
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.08 0.08
        accum:                0.00 0.00
        ao_gmat:              0.04 0.04
          start thread:       0.04 0.04
          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:                 0.02 0.02
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.01 0.00
        fock:                 0.00 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:               0.00 0.00
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:46:26 2005

