
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:49:18 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/cc-pcv5z.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):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            33    13    13    13     7    22    22    22
        Maximum orthogonalization residual = 5.56464
        Minimum orthogonalization residual = 2.07498e-05
        The number of electrons in the projected density = 9.99823

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 145

  Molecular formula Ne

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_nescfccpcv5zd2h
    restart_file  = basis1_nescfccpcv5zd2h.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 = 13048819 bytes
  integral cache = 18781821 bytes
  nuclear repulsion energy =    0.0000000000

              10156681 integrals
  iter     1 energy = -126.1785785701 delta = 1.52731e-01
              10189826 integrals
  iter     2 energy = -128.5419456736 delta = 1.42457e-01
               9866918 integrals
  iter     3 energy = -128.5466129665 delta = 9.24982e-04
               9510016 integrals
  iter     4 energy = -128.5467492713 delta = 1.56847e-04
              10345402 integrals
  iter     5 energy = -128.5467629335 delta = 5.11089e-05
               9604441 integrals
  iter     6 energy = -128.5467706571 delta = 1.55132e-05
              10632246 integrals
  iter     7 energy = -128.5467707086 delta = 1.71809e-06
               9533368 integrals
  iter     8 energy = -128.5467707100 delta = 3.01949e-07

  HOMO is     1 B1u =  -0.850270
  LUMO is     2 B2u =   0.511501

  total scf energy = -128.5467707100

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

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5467707100


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 9.870623e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.870623e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule<Molecule>: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 145
    nshell = 34
    nprim  = 46
    name = "cc-pCV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Ne   -0.000000  4.000000  6.000000  0.000000  0.000000  0.000000  0.000000

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescfccpcv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                                CPU  Wall
mpqc:                         27.73 27.78
  NAO:                         0.83  0.83
  calc:                       25.61 25.62
    compute gradient:          3.73  3.73
      nuc rep:                 0.00  0.00
      one electron gradient:   0.33  0.33
      overlap gradient:        0.33  0.33
      two electron gradient:   3.07  3.07
        contribution:          0.10  0.10
          start thread:        0.09  0.09
          stop thread:         0.00  0.00
        setup:                 2.97  2.97
    vector:                   21.88 21.89
      density:                 0.01  0.01
      evals:                   0.02  0.02
      extrap:                  0.03  0.03
      fock:                   21.51 21.54
        accum:                 0.00  0.00
        ao_gmat:              16.52 16.53
          start thread:       16.51 16.51
          stop thread:         0.00  0.00
        init pmax:             0.01  0.00
        local data:            0.05  0.05
        setup:                 2.32  2.32
        sum:                   0.00  0.00
        symm:                  2.33  2.35
  input:                       1.28  1.33
    vector:                    0.01  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.00  0.00
        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 18:49:45 2005

