
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n89
  Start Time: Sun Jan  9 18:50:56 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 d2h
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 3 and 5
           adding bond between 6 and 5
           adding bond between 3 and 4
           adding bond between 6 and 4

  IntCoorGen: generated 57 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 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):             5     0     2     1     0     4     2     2
      Maximum orthogonalization residual = 2.71377
      Minimum orthogonalization residual = 0.219961
      docc = [ 3 0 1 0 0 2 1 1 ]
      nbasis = 16

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 58367 bytes
      integral cache = 31939457 bytes
      nuclear repulsion energy =   32.0529284577

                      3593 integrals
      iter     1 energy =  -51.8561725352 delta = 3.33245e-01
                      3575 integrals
      iter     2 energy =  -52.1561597634 delta = 1.03588e-01
                      3652 integrals
      iter     3 energy =  -52.1630278336 delta = 1.61274e-02
                      3595 integrals
      iter     4 energy =  -52.1633126753 delta = 3.44891e-03
                      3682 integrals
      iter     5 energy =  -52.1633285561 delta = 7.52357e-04
                      3707 integrals
      iter     6 energy =  -52.1633286095 delta = 5.29442e-05
                      3713 integrals
      iter     7 energy =  -52.1633286101 delta = 3.71051e-06

      HOMO is     1 B2g =  -0.444979
      LUMO is     1 B3g =   0.249722

      total scf energy =  -52.1633286101

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            12     1     5     3     1    10     5     5
        Maximum orthogonalization residual = 7.08655
        Minimum orthogonalization residual = 0.0101407
        The number of electrons in the projected density = 15.9946

  docc = [ 3 0 1 0 0 2 1 1 ]
  nbasis = 42

  Molecular formula H6B2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_b2h6hfsultrafine631gsauto
    restart_file  = dft_b2h6hfsultrafine631gsauto.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 = 216714 bytes
  integral cache = 31768838 bytes
  nuclear repulsion energy =   32.0529284577

                146514 integrals
  Total integration points = 10784
  Integrated electron density error = -0.000079615743
  iter     1 energy =  -51.6159349674 delta = 1.12564e-01
                147644 integrals
  Total integration points = 30064
  Integrated electron density error = -0.000305227166
  iter     2 energy =  -51.7011326453 delta = 2.55534e-02
                147052 integrals
  Total integration points = 30064
  Integrated electron density error = -0.000269607135
  iter     3 energy =  -51.7043099134 delta = 5.52886e-03
                146585 integrals
  Total integration points = 30064
  Integrated electron density error = -0.000277009635
  iter     4 energy =  -51.7053646817 delta = 3.39845e-03
                148757 integrals
  Total integration points = 65440
  Integrated electron density error = 0.000098707124
  iter     5 energy =  -51.7056716000 delta = 1.13052e-03
                146872 integrals
  Total integration points = 65440
  Integrated electron density error = 0.000098486700
  iter     6 energy =  -51.7056757011 delta = 1.34313e-04
                148898 integrals
  Total integration points = 318656
  Integrated electron density error = 0.000000587193
  iter     7 energy =  -51.7056673164 delta = 1.76790e-05
                146845 integrals
  Total integration points = 318656
  Integrated electron density error = 0.000000587138
  iter     8 energy =  -51.7056673181 delta = 4.56631e-06
                148906 integrals
  Total integration points = 813672
  Integrated electron density error = 0.000000014654
  iter     9 energy =  -51.7056672753 delta = 1.00031e-06
                146782 integrals
  Total integration points = 813672
  Integrated electron density error = 0.000000014654
  iter    10 energy =  -51.7056672753 delta = 1.58803e-07
                148910 integrals
  Total integration points = 813672
  Integrated electron density error = 0.000000014656
  iter    11 energy =  -51.7056672753 delta = 4.06705e-08

  HOMO is     1 B2g =  -0.233115
  LUMO is     1 B3g =  -0.028639

  total scf energy =  -51.7056672753

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

  Total integration points = 813672
  Integrated electron density error = 0.000000014044
  Total Gradient:
       1   H  -0.0154293510  -0.0000000000  -0.0084136093
       2   H   0.0154293510  -0.0000000000  -0.0084136093
       3   B   0.0000000000   0.0000000000   0.0124255059
       4   H  -0.0000000000  -0.0115096116  -0.0000000000
       5   H  -0.0000000000   0.0115096116  -0.0000000000
       6   B  -0.0000000000  -0.0000000000  -0.0124255059
       7   H  -0.0154293510  -0.0000000000   0.0084136093
       8   H   0.0154293510   0.0000000000   0.0084136093
Value of the MolecularEnergy:  -51.7056672753


  Gradient of the MolecularEnergy:
      1    0.0089157807
      2   -0.0124653517
      3   -0.0308389249
      4   -0.0145074686

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.413863e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.413863e-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: H6B2
      molecule<Molecule>: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    1.0369050385     0.0000000000     1.4625096424]
           2     H [   -1.0369050385    -0.0000000000     1.4625096424]
           3     B [    0.0000000000     0.0000000000     0.8890284659]
           4     H [   -0.0000000000     0.9696027632     0.0000000000]
           5     H [   -0.0000000000    -0.9696027632     0.0000000000]
           6     B [    0.0000000000     0.0000000000    -0.8890284659]
           7     H [    1.0369050385     0.0000000000    -1.4625096424]
           8     H [   -1.0369050385     0.0000000000    -1.4625096424]
        }
      )
      Atomic Masses:
          1.00783    1.00783   11.00931    1.00783    1.00783
         11.00931    1.00783    1.00783

      Bonds:
        STRE       s1     1.18493    1    3         H-B
        STRE       s2     1.18493    2    3         H-B
        STRE       s3     1.31548    3    4         B-H
        STRE       s4     1.31548    3    5         B-H
        STRE       s5     1.77806    3    6         B-B
        STRE       s6     1.31548    4    6         H-B
        STRE       s7     1.31548    5    6         H-B
        STRE       s8     1.18493    6    7         B-H
        STRE       s9     1.18493    6    8         B-H
      Bends:
        BEND       b1   122.10866    1    3    2      H-B-H
        BEND       b2   109.09178    1    3    4      H-B-H
        BEND       b3   109.09178    2    3    4      H-B-H
        BEND       b4    47.48230    3    6    4      B-B-H
        BEND       b5   109.09178    1    3    5      H-B-H
        BEND       b6   109.09178    2    3    5      H-B-H
        BEND       b7    94.96460    4    3    5      H-B-H
        BEND       b8    47.48230    3    6    5      B-B-H
        BEND       b9    94.96460    4    6    5      H-B-H
        BEND      b10   118.94567    1    3    6      H-B-B
        BEND      b11   118.94567    2    3    6      H-B-B
        BEND      b12    47.48230    4    3    6      H-B-B
        BEND      b13    47.48230    5    3    6      H-B-B
        BEND      b14    85.03540    3    4    6      B-H-B
        BEND      b15    85.03540    3    5    6      B-H-B
        BEND      b16   118.94567    3    6    7      B-B-H
        BEND      b17   109.09178    4    6    7      H-B-H
        BEND      b18   109.09178    5    6    7      H-B-H
        BEND      b19   118.94567    3    6    8      B-B-H
        BEND      b20   109.09178    4    6    8      H-B-H
        BEND      b21   109.09178    5    6    8      H-B-H
        BEND      b22   122.10866    7    6    8      H-B-H
      Torsions:
        TORS       t1   112.17830    1    3    4    6   H-B-H-B
        TORS       t2  -112.17830    2    3    4    6   H-B-H-B
        TORS       t3    -0.00000    5    3    4    6   H-B-H-B
        TORS       t4  -112.17830    1    3    5    6   H-B-H-B
        TORS       t5   112.17830    2    3    5    6   H-B-H-B
        TORS       t6     0.00000    4    3    5    6   H-B-H-B
        TORS       t7   -90.00000    1    3    6    4   H-B-B-H
        TORS       t8    90.00000    2    3    6    4   H-B-B-H
        TORS       t9   180.00000    5    3    6    4   H-B-B-H
        TORS      t10    90.00000    1    3    6    5   H-B-B-H
        TORS      t11   -90.00000    2    3    6    5   H-B-B-H
        TORS      t12   180.00000    4    3    6    5   H-B-B-H
        TORS      t13    -0.00000    1    3    6    7   H-B-B-H
        TORS      t14   180.00000    2    3    6    7   H-B-B-H
        TORS      t15    90.00000    4    3    6    7   H-B-B-H
        TORS      t16   -90.00000    5    3    6    7   H-B-B-H
        TORS      t17   180.00000    1    3    6    8   H-B-B-H
        TORS      t18     0.00000    2    3    6    8   H-B-B-H
        TORS      t19   -90.00000    4    3    6    8   H-B-B-H
        TORS      t20    90.00000    5    3    6    8   H-B-B-H
        TORS      t21     0.00000    3    4    6    5   B-H-B-H
        TORS      t22  -112.17830    3    4    6    7   B-H-B-H
        TORS      t23   112.17830    3    4    6    8   B-H-B-H
        TORS      t24    -0.00000    3    5    6    4   B-H-B-H
        TORS      t25   112.17830    3    5    6    7   B-H-B-H
        TORS      t26  -112.17830    3    5    6    8   B-H-B-H

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

    GaussianBasisSet:
      nbasis = 42
      nshell = 20
      nprim  = 46
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    H    0.051066  0.948934
        2    H    0.051066  0.948934
        3    B   -0.276645  2.872708  2.398703  0.005234
        4    H    0.174512  0.825488
        5    H    0.174512  0.825488
        6    B   -0.276645  2.872708  2.398703  0.005234
        7    H    0.051066  0.948934
        8    H    0.051066  0.948934

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

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 8
      docc = [ 3 0 1 0 0 2 1 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_b2h6hfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         136.15 136.14
  NAO:                          0.04   0.04
  calc:                       135.92 135.91
    compute gradient:          77.60  77.60
      nuc rep:                  0.00   0.00
      one electron gradient:    0.07   0.06
      overlap gradient:         0.02   0.02
      two electron gradient:   77.51  77.51
        grad:                  77.51  77.51
          integrate:           77.01  77.00
          two-body:             0.31   0.31
            contribution:       0.26   0.26
              start thread:     0.26   0.26
              stop thread:      0.00   0.00
            setup:              0.05   0.05
    vector:                    58.31  58.32
      density:                  0.00   0.01
      evals:                    0.01   0.01
      extrap:                   0.02   0.02
      fock:                    58.06  58.05
        accum:                  0.00   0.00
        init pmax:              0.00   0.00
        integrate:             57.64  57.65
        local data:             0.01   0.01
        setup:                  0.05   0.04
        start thread:           0.18   0.20
        stop thread:            0.00   0.00
        sum:                    0.00   0.00
        symm:                   0.06   0.05
  input:                        0.19   0.18
    vector:                     0.07   0.07
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.01
      fock:                     0.05   0.04
        accum:                  0.00   0.00
        ao_gmat:                0.01   0.02
          start thread:         0.01   0.02
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.00   0.00
        setup:                  0.02   0.01
        sum:                    0.00   0.00
        symm:                   0.02   0.01

  End Time: Sun Jan  9 18:53:13 2005

