
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n125
  Start Time: Sun Jan  9 18:38:15 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-4-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):            87    32    55    55
        Maximum orthogonalization residual = 7.29664
        Minimum orthogonalization residual = 5.50675e-06
        The number of electrons in the projected density = 17.9812

  docc = [ 5 0 2 2 ]
  nbasis = 229

  Molecular formula HCl

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_hclscfpc4augc2v
    restart_file  = basis2_hclscfpc4augc2v.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 = 12969388 bytes
  integral cache = 18609252 bytes
  nuclear repulsion energy =    7.1815214925

             350693295 integrals
  iter     1 energy = -459.7877738598 delta = 3.78967e-02
             356594098 integrals
  iter     2 energy = -460.0958068476 delta = 1.70425e-02
             354494624 integrals
  iter     3 energy = -460.1063938119 delta = 2.54664e-03
             359866058 integrals
  iter     4 energy = -460.1073131223 delta = 3.64195e-04
             355684933 integrals
  iter     5 energy = -460.1074331793 delta = 1.71295e-04
             353687432 integrals
  iter     6 energy = -460.1074478986 delta = 4.50866e-05
             361183349 integrals
  iter     7 energy = -460.1074489832 delta = 1.08097e-05
             353795279 integrals
  iter     8 energy = -460.1074490001 delta = 1.72248e-06
             361575142 integrals
  iter     9 energy = -460.1074490098 delta = 1.01578e-06
             355803189 integrals
  iter    10 energy = -460.1074490101 delta = 1.66819e-07
             361914459 integrals
  iter    11 energy = -460.1074490102 delta = 8.05226e-08
             356749948 integrals
  iter    12 energy = -460.1074490102 delta = 1.19366e-08

  HOMO is     2  B2 =  -0.477458
  LUMO is     6  A1 =   0.020234

  total scf energy = -460.1074490102

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0083434832
       2  Cl   0.0000000000   0.0000000000   0.0083434832
Value of the MolecularEnergy: -460.1074490102


  Gradient of the MolecularEnergy:
      1   -0.0083434832

  Function Parameters:
    value_accuracy    = 9.151654e-10 (1.000000e-08) (computed)
    gradient_accuracy = 9.151654e-08 (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 = 229
    nshell = 55
    nprim  = 109
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.235304  0.749642  0.011567  0.002494  0.000931  0.000062
      2   Cl   -0.235304  5.882988  11.338172  0.013125  0.000592  0.000263  0.000163

  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_hclscfpc4augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         2615.59 2615.56
  NAO:                           1.03    1.02
  calc:                       2613.23 2613.20
    compute gradient:          522.28  522.27
      nuc rep:                   0.00    0.00
      one electron gradient:     2.04    2.04
      overlap gradient:          0.61    0.61
      two electron gradient:   519.63  519.63
        contribution:          509.77  509.77
          start thread:        509.76  509.75
          stop thread:           0.00    0.00
        setup:                   9.86    9.85
    vector:                   2090.95 2090.93
      density:                   0.04    0.04
      evals:                     0.21    0.20
      extrap:                    0.12    0.14
      fock:                   2089.49 2089.47
        accum:                   0.00    0.00
        ao_gmat:              2085.00 2084.99
          start thread:       2085.00 2084.99
          stop thread:           0.00    0.00
        init pmax:               0.03    0.01
        local data:              0.15    0.19
        setup:                   1.85    1.82
        sum:                     0.00    0.00
        symm:                    2.04    2.03
  input:                         1.33    1.33
    vector:                      0.03    0.02
      density:                   0.00    0.00
      evals:                     0.01    0.00
      extrap:                    0.00    0.00
      fock:                      0.01    0.01
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.00
          start thread:          0.01    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 19:21:50 2005

