
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n74
  Start Time: Sun Jan  9 18:51:05 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/6-31gS.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 = 1.63342
      Minimum orthogonalization residual = 0.421445
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1636329417

                      2662 integrals
      iter     1 energy = -239.2351043843 delta = 7.21294e-01
                      2657 integrals
      iter     2 energy = -239.4916052206 delta = 1.78023e-01
                      2662 integrals
      iter     3 energy = -239.4955765602 delta = 2.35408e-02
                      2662 integrals
      iter     4 energy = -239.4956179435 delta = 2.33572e-03
                      2653 integrals
      iter     5 energy = -239.4956187044 delta = 2.53407e-04
                      2662 integrals
      iter     6 energy = -239.4956184793 delta = 2.27491e-05

      HOMO is     5  A1 =  -0.133155
      LUMO is     2  B1 =   0.366284

      total scf energy = -239.4956184793

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.94652
        Minimum orthogonalization residual = 0.0108681
        The number of electrons in the projected density = 13.9542

  docc = [ 5 0 1 1 ]
  nbasis = 21

  Molecular formula HAl

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_alhhfsultrafine631gsc2v
    restart_file  = dft_alhhfsultrafine631gsc2v.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 = 122628 bytes
  integral cache = 31873676 bytes
  nuclear repulsion energy =    4.1636329417

                 37250 integrals
  Total integration points = 4340
  Integrated electron density error = -0.000109780021
  iter     1 energy = -240.6718027010 delta = 4.59337e-01
                 37209 integrals
  Total integration points = 4340
  Integrated electron density error = -0.000127369417
  iter     2 energy = -240.8304030562 delta = 3.16263e-01
                 37257 integrals
  Total integration points = 11040
  Integrated electron density error = -0.000047297913
  iter     3 energy = -240.8511441624 delta = 7.34851e-02
                 37214 integrals
  Total integration points = 11040
  Integrated electron density error = -0.000034942379
  iter     4 energy = -240.8637426839 delta = 3.28462e-02
                 37182 integrals
  Total integration points = 11040
  Integrated electron density error = -0.000038811448
  iter     5 energy = -240.8650452872 delta = 1.08641e-02
                 37257 integrals
  Total integration points = 23070
  Integrated electron density error = -0.000000373016
  iter     6 energy = -240.8654184226 delta = 3.54113e-03
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000000015081
  iter     7 energy = -240.8654144132 delta = 1.84573e-04
                 37196 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000000015094
  iter     8 energy = -240.8654144336 delta = 2.40095e-05
                 37257 integrals
  Total integration points = 244840
  Integrated electron density error = -0.000000000219
  iter     9 energy = -240.8654144351 delta = 2.33544e-06
                 37214 integrals
  Total integration points = 244840
  Integrated electron density error = -0.000000000218
  iter    10 energy = -240.8654144351 delta = 1.18053e-06
                 37257 integrals
  Total integration points = 244840
  Integrated electron density error = -0.000000000217
  iter    11 energy = -240.8654144351 delta = 2.09545e-08

  HOMO is     5  A1 =  -0.138255
  LUMO is     2  B1 =  -0.063304

  total scf energy = -240.8654144351

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

  Total integration points = 244840
  Integrated electron density error = -0.000000000545
  Total Gradient:
       1  Al   0.0000000000   0.0000000000   0.0134909510
       2   H  -0.0000000000  -0.0000000000  -0.0134909510
Value of the MolecularEnergy: -240.8654144351


  Gradient of the MolecularEnergy:
      1   -0.0134909510

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.816038e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.816038e-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    -0.0011180000]
           2     H [    0.0000000000     0.0000000000     1.6511180000]
        }
      )
      Atomic Masses:
         26.98154    1.00783

      Bonds:
        STRE       s1     1.65224    1    2         Al-H

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

    GaussianBasisSet:
      nbasis = 21
      nshell = 7
      nprim  = 21
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Al    0.559048  5.903411  6.529193  0.008348
        2    H   -0.559048  1.559048

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

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

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_alhhfsultrafine631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         7.71 7.71
  NAO:                        0.01 0.01
  calc:                       7.59 7.59
    compute gradient:         2.73 2.74
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  2.73 2.73
        grad:                 2.73 2.73
          integrate:          2.50 2.50
          two-body:           0.08 0.08
            contribution:     0.02 0.02
              start thread:   0.02 0.02
              stop thread:    0.00 0.00
            setup:            0.06 0.05
    vector:                   4.86 4.85
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   4.68 4.67
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            4.46 4.50
        local data:           0.00 0.00
        setup:                0.02 0.01
        start thread:         0.11 0.11
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.04 0.01
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 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

  End Time: Sun Jan  9 18:51:12 2005

