
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:51:26 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.
  Molecule: setting point group to cs

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 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     2
      Maximum orthogonalization residual = 2.1965
      Minimum orthogonalization residual = 0.261971
      docc = [ 4 1 ]
      nbasis = 8

  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 = 31978937 bytes
      nuclear repulsion energy =   12.0685504881

                       802 integrals
      iter     1 energy =  -55.1978447824 delta = 5.97401e-01
                       802 integrals
      iter     2 energy =  -55.4391991076 delta = 1.88653e-01
                       802 integrals
      iter     3 energy =  -55.4516684894 delta = 4.72944e-02
                       802 integrals
      iter     4 energy =  -55.4526192503 delta = 1.69268e-02
                       802 integrals
      iter     5 energy =  -55.4526577029 delta = 3.50581e-03
                       802 integrals
      iter     6 energy =  -55.4526600361 delta = 9.71130e-04
                       802 integrals
      iter     7 energy =  -55.4526600368 delta = 1.41636e-05

      HOMO is     4  A' =  -0.352147
      LUMO is     5  A' =   0.650176

      total scf energy =  -55.4526600368

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            15     6
        Maximum orthogonalization residual = 5.26921
        Minimum orthogonalization residual = 0.0218217
        The number of electrons in the projected density = 9.9762

  docc = [ 4 1 ]
  nbasis = 21

  Molecular formula H3N

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_nh3hfsultrafine631gsauto
    restart_file  = dft_nh3hfsultrafine631gsauto.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 = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   12.0685504881

                 26782 integrals
  Total integration points = 5392
  Integrated electron density error = -0.000314006674
  iter     1 energy =  -55.3091173322 delta = 1.79399e-01
                 26782 integrals
  Total integration points = 15032
  Integrated electron density error = -0.000020551186
  iter     2 energy =  -55.4131813774 delta = 5.31193e-02
                 26782 integrals
  Total integration points = 15032
  Integrated electron density error = -0.000017959621
  iter     3 energy =  -55.4033417096 delta = 2.72745e-02
                 26782 integrals
  Total integration points = 15032
  Integrated electron density error = -0.000018387462
  iter     4 energy =  -55.4332530526 delta = 1.57063e-02
                 26782 integrals
  Total integration points = 32720
  Integrated electron density error = -0.000004795713
  iter     5 energy =  -55.4334524868 delta = 2.00294e-03
                 26782 integrals
  Total integration points = 32720
  Integrated electron density error = -0.000004797711
  iter     6 energy =  -55.4334567053 delta = 2.60438e-04
                 26782 integrals
  Total integration points = 159328
  Integrated electron density error = -0.000000000316
  iter     7 energy =  -55.4334570256 delta = 1.71818e-05
                 26782 integrals
  Total integration points = 159328
  Integrated electron density error = -0.000000000316
  iter     8 energy =  -55.4334570261 delta = 2.38282e-06
                 26782 integrals
  Total integration points = 406836
  Integrated electron density error = -0.000000000109
  iter     9 energy =  -55.4334570533 delta = 2.20907e-07
                 26782 integrals
  Total integration points = 406836
  Integrated electron density error = -0.000000000109
  iter    10 energy =  -55.4334570533 delta = 2.04548e-08

  HOMO is     4  A' =  -0.146781
  LUMO is     5  A' =   0.096752

  total scf energy =  -55.4334570533

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

  Total integration points = 406836
  Integrated electron density error = 0.000000000077
  Total Gradient:
       1   N  -0.0000780911  -0.0349434644  -0.0000000000
       2   H   0.0149085377   0.0116338084  -0.0257851725
       3   H   0.0149085376   0.0116338084   0.0257851725
       4   H  -0.0297389842   0.0116758476   0.0000000000
Value of the MolecularEnergy:  -55.4334570533


  Gradient of the MolecularEnergy:
      1   -0.0128011339
      2    0.0000226831
      3   -0.0538682686
      4    0.0000003126

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.858607e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.858607e-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: H3N
      molecule<Molecule>: (
        symmetry = cs
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     N [    0.0000768260     0.0657527535    -0.0000000000]
           2     H [   -0.4661652212    -0.3039371567     0.8068357296]
           3     H [   -0.4661652212    -0.3039371567    -0.8068357296]
           4     H [    0.9312629953    -0.3057174713     0.0000000000]
        }
      )
      Atomic Masses:
         14.00307    1.00783    1.00783    1.00783

      Bonds:
        STRE       s1     1.00251    1    2         N-H
        STRE       s2     1.00251    1    3         N-H
        STRE       s3     1.00255    1    4         N-H
      Bends:
        BEND       b1   107.18415    2    1    3      H-N-H
        BEND       b2   107.17750    2    1    4      H-N-H
        BEND       b3   107.17750    3    1    4      H-N-H
      Out of Plane:
        OUT        o1    60.15594    2    1    3    4   H-N-H-H
        OUT        o2   -60.15594    3    1    2    4   H-N-H-H
        OUT        o3    60.15952    4    1    2    3   H-N-H-H

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

    GaussianBasisSet:
      nbasis = 21
      nshell = 10
      nprim  = 23
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    N   -1.146688  3.500123  4.638081  0.008484
        2    H    0.382230  0.617770
        3    H    0.382230  0.617770
        4    H    0.382228  0.617772

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

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 4 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_nh3hfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         18.33 18.32
  NAO:                         0.02  0.01
  calc:                       18.21 18.22
    compute gradient:          9.03  9.03
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   9.02  9.02
        grad:                  9.02  9.02
          integrate:           8.90  8.90
          two-body:            0.04  0.04
            contribution:      0.03  0.03
              start thread:    0.03  0.03
              stop thread:     0.00  0.00
            setup:             0.01  0.01
    vector:                    9.18  9.18
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.01
      fock:                    9.08  9.08
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             9.01  9.02
        local data:            0.00  0.00
        setup:                 0.02  0.01
        start thread:          0.02  0.03
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.01
  input:                       0.10  0.09
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.00
      fock:                    0.00  0.01
        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  0.00

  End Time: Sun Jan  9 18:51:45 2005

