
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n111
  Start Time: Sun Jan  9 18:49:22 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/cc-pv5z.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

  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 =    4.1692752952

                      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

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            58    20    36    36
        Maximum orthogonalization residual = 5.59145
        Minimum orthogonalization residual = 0.000122053
        The number of electrons in the projected density = 13.9864

  docc = [ 5 0 1 1 ]
  nbasis = 150

  Molecular formula HAl

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_alhscfccpv5zc2v
    restart_file  = basis2_alhscfccpv5zc2v.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 = 14631358 bytes
  integral cache = 17187442 bytes
  nuclear repulsion energy =    4.1692752952

              68577811 integrals
  iter     1 energy = -242.1016568771 delta = 1.73928e-01
              68608672 integrals
  iter     2 energy = -242.4555977989 delta = 1.67464e-01
              68723434 integrals
  iter     3 energy = -242.4637495050 delta = 5.56230e-03
              68714235 integrals
  iter     4 energy = -242.4643794818 delta = 1.06109e-03
              68723722 integrals
  iter     5 energy = -242.4644376220 delta = 4.10076e-04
              68718468 integrals
  iter     6 energy = -242.4644415377 delta = 9.18409e-05
              68723722 integrals
  iter     7 energy = -242.4644422421 delta = 4.03744e-05
              68710316 integrals
  iter     8 energy = -242.4644422927 delta = 1.46046e-05
              68723722 integrals
  iter     9 energy = -242.4644422928 delta = 6.61161e-07
              68708219 integrals
  iter    10 energy = -242.4644422928 delta = 2.94393e-07
              68586463 integrals
  iter    11 energy = -242.4644422928 delta = 7.10622e-08

  HOMO is     5  A1 =  -0.288986
  LUMO is     2  B2 =   0.021615

  total scf energy = -242.4644422928

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

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0009111558
       2   H   0.0000000000   0.0000000000   0.0009111558
Value of the MolecularEnergy: -242.4644422928


  Gradient of the MolecularEnergy:
      1    0.0009111558

  Function Parameters:
    value_accuracy    = 6.779891e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.779891e-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 = 150
    nshell = 35
    nprim  = 60
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Al    0.656820  5.853248  6.484521  0.004742  0.000556  0.000074  0.000039
      2    H   -0.656820  1.637549  0.017552  0.001664  0.000055  0.000000

  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_alhscfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         446.74 446.77
  NAO:                          0.45   0.44
  calc:                       445.58 445.60
    compute gradient:         116.71 116.72
      nuc rep:                  0.00   0.00
      one electron gradient:    0.83   0.84
      overlap gradient:         0.26   0.26
      two electron gradient:  115.62 115.62
        contribution:         109.17 109.17
          start thread:       109.16 109.16
          stop thread:          0.00   0.00
        setup:                  6.45   6.45
    vector:                   328.87 328.88
      density:                  0.01   0.02
      evals:                    0.07   0.07
      extrap:                   0.07   0.06
      fock:                   327.99 328.02
        accum:                  0.00   0.00
        ao_gmat:              325.92 325.89
          start thread:       325.91 325.89
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.05   0.07
        setup:                  0.88   0.87
        sum:                    0.00   0.00
        symm:                   0.92   0.96
  input:                        0.71   0.73
    vector:                     0.02   0.03
      density:                  0.00   0.00
      evals:                    0.01   0.00
      extrap:                   0.01   0.00
      fock:                     0.00   0.02
        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   0.01

  End Time: Sun Jan  9 18:56:49 2005

