
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:48:39 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/pc-2-aug.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 = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      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 =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            32     7    17    17
        Maximum orthogonalization residual = 4.87071
        Minimum orthogonalization residual = 0.000621574
        The number of electrons in the projected density = 17.975

  docc = [ 5 0 2 2 ]
  nbasis = 73

  Molecular formula HCl

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_hclscfpc2augc2v
    restart_file  = basis2_hclscfpc2augc2v.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 = 824557 bytes
  integral cache = 31132227 bytes
  nuclear repulsion energy =    7.1815214925

               3895300 integrals
  iter     1 energy = -459.7858549735 delta = 1.06205e-01
               3977894 integrals
  iter     2 energy = -460.0911655337 delta = 2.54401e-02
               3964824 integrals
  iter     3 energy = -460.1014137799 delta = 5.59564e-03
               3992552 integrals
  iter     4 energy = -460.1023369017 delta = 1.12171e-03
               3975703 integrals
  iter     5 energy = -460.1024438843 delta = 4.14585e-04
               3993147 integrals
  iter     6 energy = -460.1024509015 delta = 6.01178e-05
               3979715 integrals
  iter     7 energy = -460.1024519210 delta = 3.36776e-05
               3993147 integrals
  iter     8 energy = -460.1024519406 delta = 5.10326e-06
               3982663 integrals
  iter     9 energy = -460.1024519457 delta = 2.49181e-06
               3974427 integrals
  iter    10 energy = -460.1024519461 delta = 7.40898e-07
               3993147 integrals
  iter    11 energy = -460.1024519461 delta = 1.72151e-07
               3976919 integrals
  iter    12 energy = -460.1024519461 delta = 2.29629e-08

  HOMO is     2  B2 =  -0.477786
  LUMO is     6  A1 =   0.027898

  total scf energy = -460.1024519461

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0093549730
       2  Cl   0.0000000000   0.0000000000   0.0093549730
Value of the MolecularEnergy: -460.1024519461


  Gradient of the MolecularEnergy:
      1   -0.0093549730

  Function Parameters:
    value_accuracy    = 3.899747e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.899747e-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: HCl
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

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

  GaussianBasisSet:
    nbasis = 73
    nshell = 25
    nprim  = 61
    name = "pc-2-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.246246  0.745635  0.007538  0.000582
      2   Cl   -0.246246  5.882907  11.343776  0.018268  0.001293

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfpc2augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         15.86 15.85
  NAO:                         0.09  0.08
  calc:                       15.62 15.63
    compute gradient:          4.28  4.28
      nuc rep:                 0.00  0.00
      one electron gradient:   0.06  0.06
      overlap gradient:        0.03  0.03
      two electron gradient:   4.19  4.19
        contribution:          3.79  3.79
          start thread:        3.79  3.79
          stop thread:         0.00  0.00
        setup:                 0.40  0.40
    vector:                   11.34 11.34
      density:                 0.00  0.01
      evals:                   0.02  0.02
      extrap:                  0.03  0.02
      fock:                   11.22 11.22
        accum:                 0.00  0.00
        ao_gmat:              10.98 10.99
          start thread:       10.98 10.98
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.02  0.02
        setup:                 0.09  0.09
        sum:                   0.00  0.00
        symm:                  0.12  0.11
  input:                       0.15  0.14
    vector:                    0.03  0.02
      density:                 0.01  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  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:                 0.01  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.00

  End Time: Sun Jan  9 18:48:55 2005

