
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:51:29 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 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 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):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.66543
      Minimum orthogonalization residual = 0.375272
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.5473088412

                      2795 integrals
      iter     1 energy = -197.8416863647 delta = 6.08897e-01
                      2777 integrals
      iter     2 energy = -198.1927070034 delta = 1.70879e-01
                      2797 integrals
      iter     3 energy = -198.1974005703 delta = 1.38106e-02
                      2793 integrals
      iter     4 energy = -198.1975277461 delta = 2.88222e-03
                      2797 integrals
      iter     5 energy = -198.1975318746 delta = 5.78383e-04
                      2785 integrals
      iter     6 energy = -198.1975319061 delta = 7.59570e-05
                      2797 integrals
      iter     7 energy = -198.1975319254 delta = 8.90268e-06

      HOMO is     2 B1u =  -0.242936
      LUMO is     4  Ag =   0.423035

      total scf energy = -198.1975319254

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             9     1     1     1     0     5     3     3
        Maximum orthogonalization residual = 4.34467
        Minimum orthogonalization residual = 0.0358062
        The number of electrons in the projected density = 13.947

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 23

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_mgh2hfs631gsd2h
    restart_file  = dft_mgh2hfs631gsd2h.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 = 132965 bytes
  integral cache = 31862619 bytes
  nuclear repulsion energy =    7.5473088412

                 38621 integrals
  Total integration points = 5683
  Integrated electron density error = -0.001869704279
  iter     1 energy = -199.0407949209 delta = 3.27326e-01
                 38573 integrals
  Total integration points = 5683
  Integrated electron density error = -0.000813676403
  iter     2 energy = -199.1892047100 delta = 1.46463e-01
                 38770 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000194965250
  iter     3 energy = -199.2219067391 delta = 4.31213e-02
                 38629 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000159003710
  iter     4 energy = -199.2478470097 delta = 1.55493e-02
                 38891 integrals
  Total integration points = 31151
  Integrated electron density error = -0.000000867977
  iter     5 energy = -199.2486950252 delta = 3.30681e-03
                 38560 integrals
  Total integration points = 31151
  Integrated electron density error = -0.000000864718
  iter     6 energy = -199.2486995375 delta = 3.83853e-04
                 39015 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000355747
  iter     7 energy = -199.2486953611 delta = 3.75447e-05
                 39022 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000355815
  iter     8 energy = -199.2486953629 delta = 1.64228e-06
                 38718 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000355808
  iter     9 energy = -199.2486953748 delta = 1.70915e-05
                 38716 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000355815
  iter    10 energy = -199.2486953785 delta = 8.31429e-06
                 38630 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000355816
  iter    11 energy = -199.2486953786 delta = 1.19215e-06
                 37875 integrals
  Total integration points = 55817
  Integrated electron density error = 0.000000355816
  iter    12 energy = -199.2486953786 delta = 4.09057e-07

  HOMO is     2 B1u =  -0.183571
  LUMO is     2 B2u =  -0.023945

  total scf energy = -199.2486953786

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

  Total integration points = 55817
  Integrated electron density error = 0.000000353708
  Total Gradient:
       1  Mg  -0.0000000000  -0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0066560277
       3   H   0.0000000000   0.0000000000   0.0066560277
Value of the MolecularEnergy: -199.2486953786


  Gradient of the MolecularEnergy:
      1   -0.0094130446

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.038016e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.038016e-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: H2Mg
      molecule<Molecule>: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Mg [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.7178100000]
           3     H [    0.0000000000     0.0000000000    -1.7178100000]
        }
      )
      Atomic Masses:
         23.98504    1.00783    1.00783

      Bonds:
        STRE       s1     1.71781    1    2         Mg-H
        STRE       s2     1.71781    1    3         Mg-H
      Bends:
        LINIP      b1     0.00000    2    1    3      H-Mg-H
        LINOP      b2     0.00000    2    1    3      H-Mg-H

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

    GaussianBasisSet:
      nbasis = 23
      nshell = 9
      nprim  = 25
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Mg    1.080063  4.857902  6.058478  0.003557
        2    H   -0.540032  1.540032
        3    H   -0.540032  1.540032

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

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 7
      docc = [ 3 0 0 0 0 2 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_mgh2hfs631gsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         4.65 4.65
  NAO:                        0.02 0.02
  calc:                       4.49 4.50
    compute gradient:         1.20 1.20
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  1.18 1.19
        grad:                 1.18 1.19
          integrate:          0.87 0.86
          two-body:           0.09 0.09
            contribution:     0.04 0.03
              start thread:   0.04 0.03
              stop thread:    0.00 0.00
            setup:            0.05 0.06
    vector:                   3.29 3.29
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   2.99 2.99
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            2.69 2.70
        local data:           0.00 0.00
        setup:                0.04 0.04
        start thread:         0.11 0.12
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.05 0.04
  input:                      0.14 0.13
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.04 0.03
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sun Jan  9 18:51:33 2005

