
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:03 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/3-21g.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 = 1.70766
      Minimum orthogonalization residual = 0.337786
      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 =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):             6     0     0     0     0     5     3     3
        Maximum orthogonalization residual = 2.92991
        Minimum orthogonalization residual = 0.0823281
        The number of electrons in the projected density = 13.9254

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 17

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_mgh2scf321gd2h
    restart_file  = basis2_mgh2scf321gd2h.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 = 20532 bytes
  integral cache = 31977020 bytes
  nuclear repulsion energy =    7.9538911660

                 10997 integrals
  iter     1 energy = -199.4282683877 delta = 3.79734e-01
                 11130 integrals
  iter     2 energy = -199.5722649200 delta = 5.54097e-02
                 11014 integrals
  iter     3 energy = -199.5774563118 delta = 1.46437e-02
                 11158 integrals
  iter     4 energy = -199.5776146310 delta = 2.75753e-03
                 11019 integrals
  iter     5 energy = -199.5776179231 delta = 4.76038e-04
                 11269 integrals
  iter     6 energy = -199.5776179954 delta = 2.73788e-05
                 11284 integrals
  iter     7 energy = -199.5776179957 delta = 1.30443e-06
                 11284 integrals
  iter     8 energy = -199.5776179957 delta = 1.05512e-07
                 10974 integrals
  iter     9 energy = -199.5776179957 delta = 1.87965e-08

  HOMO is     2 B1u =  -0.376184
  LUMO is     2 B3u =   0.051687

  total scf energy = -199.5776179957

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

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0218156839
       3   H   0.0000000000   0.0000000000   0.0218156839
Value of the MolecularEnergy: -199.5776179957


  Gradient of the MolecularEnergy:
      1   -0.0308520360

  Function Parameters:
    value_accuracy    = 1.866275e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.866275e-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     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    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 = 17
    nshell = 8
    nprim  = 15
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Mg    1.299092  4.646619  6.054289
      2    H   -0.649546  1.649546
      3    H   -0.649546  1.649546

  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 ]

  The following keywords in "basis2_mgh2scf321gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.23 0.23
  NAO:                        0.01 0.01
  calc:                       0.10 0.10
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.08 0.07
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.07 0.06
        accum:                0.00 0.00
        ao_gmat:              0.02 0.01
          start thread:       0.02 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.12 0.12
    vector:                   0.05 0.04
      density:                0.01 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:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:03 2005

