
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:21 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.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  USCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.63055
  Minimum orthogonalization residual = 0.398251
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 1 1 ]

  Molecular formula HO

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ckpt_uksxalpha
    restart_file  = ckpt_uksxalpha.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000163434159
  iter     1 energy =  -73.2888201072 delta = 8.39848e-01
                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000238425439
  iter     2 energy =  -73.6404902812 delta = 1.56820e-01
                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000247480631
  iter     3 energy =  -73.6555684050 delta = 4.58680e-02
                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000253764314
  iter     4 energy =  -73.6578508417 delta = 2.15087e-02
                   510 integrals
  Total integration points = 7602
  Integrated electron density error = 0.000009243436
  iter     5 energy =  -73.6583806068 delta = 7.23405e-03
                   510 integrals
  Total integration points = 7602
  Integrated electron density error = 0.000009215525
  iter     6 energy =  -73.6584229321 delta = 2.43831e-03
                   510 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000003909458
  iter     7 energy =  -73.6584098791 delta = 8.49934e-04
                   510 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000003909555
  iter     8 energy =  -73.6584103201 delta = 2.58146e-04
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062484
  iter     9 energy =  -73.6584078620 delta = 7.85367e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062453
  iter    10 energy =  -73.6584078673 delta = 2.38602e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062432
  iter    11 energy =  -73.6584078679 delta = 7.64392e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062428
  iter    12 energy =  -73.6584078679 delta = 2.40955e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062428
  iter    13 energy =  -73.6584078679 delta = 7.63351e-07
                   509 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter    14 energy =  -73.6584078678 delta = 2.36589e-07
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter    15 energy =  -73.6584078678 delta = 7.49659e-08
                   509 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter    16 energy =  -73.6584078678 delta = 2.46894e-08

  <S^2>exact = 0.750000
  <S^2>      = 0.752033

  total scf energy =  -73.6584078678

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

  Total integration points = 30890
  Integrated electron density error = -0.000000062505
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0269024750
       2   H   0.0000000000   0.0000000000  -0.0269024750
Value of the MolecularEnergy:  -73.6584078678


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3    0.0269024750
      4    0.0000000000
      5    0.0000000000
      6   -0.0269024750

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.049678e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.049678e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: HO
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.0000000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783

    GaussianBasisSet:
      nbasis = 6
      nshell = 3
      nprim  = 9
      name = "STO-3G"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 4
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.18 1.20
  calc:                       1.13 1.16
    compute gradient:         0.18 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.17 0.18
        grad:                 0.17 0.18
          integrate:          0.13 0.13
          two-body:           0.00 0.00
    vector:                   0.95 0.98
      density:                0.01 0.01
      evals:                  0.00 0.01
      extrap:                 0.04 0.02
      fock:                   0.86 0.85
        integrate:            0.78 0.78
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.05 0.04

  End Time: Sun Jan  9 18:51:22 2005

