
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:19 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/aug-cc-pv5z.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):            26    11    11    11     8    20    20    20
        Maximum orthogonalization residual = 3.91927
        Minimum orthogonalization residual = 0.00164994
        The number of electrons in the projected density = 9.99685

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 127

  Molecular formula Ne

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_nescfaugccpv5zd2h
    restart_file  = basis1_nescfaugccpv5zd2h.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 = 13010879 bytes
  integral cache = 18859073 bytes
  nuclear repulsion energy =    0.0000000000

               3695343 integrals
  iter     1 energy = -127.8540881907 delta = 2.70248e-02
               4093342 integrals
  iter     2 energy = -128.5420501587 delta = 7.70019e-03
               4066589 integrals
  iter     3 energy = -128.5466020282 delta = 8.78407e-04
               4125112 integrals
  iter     4 energy = -128.5467611018 delta = 1.85347e-04
               4114493 integrals
  iter     5 energy = -128.5467827242 delta = 4.69556e-05
               4125112 integrals
  iter     6 energy = -128.5467855341 delta = 9.48668e-06
               4121049 integrals
  iter     7 energy = -128.5467855452 delta = 1.34301e-06
               4125112 integrals
  iter     8 energy = -128.5467855452 delta = 5.76108e-08
               4120971 integrals
  iter     9 energy = -128.5467855452 delta = 1.07167e-08

  HOMO is     1 B1u =  -0.850430
  LUMO is     2 B2u =   0.156271

  total scf energy = -128.5467855452

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

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.5467855452


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 2.397839e-10 (1.000000e-08) (computed)
    gradient_accuracy = 2.397839e-08 (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 = 127
    nshell = 26
    nprim  = 38
    name = "aug-cc-pV5Z"
  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_nescfaugccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                                CPU  Wall
mpqc:                         25.28 25.31
  NAO:                         1.14  1.14
  calc:                       22.21 22.24
    compute gradient:          5.17  5.17
      nuc rep:                 0.00  0.00
      one electron gradient:   0.50  0.50
      overlap gradient:        0.51  0.50
      two electron gradient:   4.16  4.16
        contribution:          0.04  0.04
          start thread:        0.03  0.03
          stop thread:         0.00  0.00
        setup:                 4.12  4.12
    vector:                   17.04 17.07
      density:                 0.01  0.01
      evals:                   0.03  0.02
      extrap:                  0.02  0.02
      fock:                   16.57 16.59
        accum:                 0.00  0.00
        ao_gmat:               7.85  7.87
          start thread:        7.85  7.86
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.05  0.04
        setup:                 4.05  4.07
        sum:                   0.00  0.00
        symm:                  4.09  4.08
  input:                       1.93  1.93
    vector:                    0.01  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.00
        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 18:47:44 2005

