
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n110
  Start Time: Sun Jan  9 18:48:32 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/sto-3g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             6     0     2     2
  Maximum orthogonalization residual = 1.6345
  Minimum orthogonalization residual = 0.420528
  Using guess wavefunction as starting vector

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

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

  docc = [ 5 0 1 1 ]
  nbasis = 10

  Molecular formula HAl

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_alhscfsto3gc2v
    restart_file  = basis2_alhscfsto3gc2v.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 = 15938 bytes
  integral cache = 31983182 bytes
  nuclear repulsion energy =    4.1692752952

                  2662 integrals
  iter     1 energy = -239.4957568385 delta = 7.33913e-01
                  2662 integrals
  iter     2 energy = -239.4957568385 delta = 1.87312e-08

  HOMO is     5  A1 =  -0.133109
  LUMO is     2  B1 =   0.366404

  total scf energy = -239.4957568385

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

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0324184787
       2   H   0.0000000000   0.0000000000   0.0324184787
Value of the MolecularEnergy: -239.4957568385


  Gradient of the MolecularEnergy:
      1    0.0324184787

  Function Parameters:
    value_accuracy    = 5.425750e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.425750e-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: HAl
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

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

  GaussianBasisSet:
    nbasis = 10
    nshell = 4
    nprim  = 12
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Al    0.598360  5.893071  6.508568
      2    H   -0.598360  1.598360

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.12 0.12
  NAO:                        0.01 0.00
  calc:                       0.03 0.03
    compute gradient:         0.01 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 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:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 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:                 0.01 0.00

  End Time: Sun Jan  9 18:48:32 2005

