  Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                              Version 2.2.3-snapshot

  Machine:    x86_64-unknown-linux-gnu
  User:       cljanss@quad
  Start Time: Thu Dec 16 12:11:04 2004

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 4).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 4

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/basis/cc-pvdz.kv.
      Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      nuclear repulsion energy =    6.0605491858

                       565 integrals
      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
                       565 integrals
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
                       565 integrals
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
                       565 integrals
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
                       565 integrals
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
                       565 integrals
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
                       565 integrals
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
                       565 integrals
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
                       565 integrals
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
                       565 integrals
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):     11     2     4     7
        Maximum orthogonalization residual = 3.72707
        Minimum orthogonalization residual = 0.0282842
        The number of electrons in the projected density = 7.98992

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]
  MBPT2: auto-freezing 1 core orbitals

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = input_zapt2ch2
    restart_file  = input_zapt2ch2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     92204 Bytes
  Memory required for one pass:   92204 Bytes
  Minimum memory required:        39212 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     24      11       5       2       2     21     1     0  

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    6.0605491858

                 31972 integrals
  iter     1 energy =  -38.8370139427 delta = 1.43418e-01
                 31972 integrals
  iter     2 energy =  -38.8997308562 delta = 2.31411e-02
                 31972 integrals
  iter     3 energy =  -38.9050016920 delta = 5.74975e-03
                 31972 integrals
  iter     4 energy =  -38.9057500413 delta = 2.14583e-03
                 31972 integrals
  iter     5 energy =  -38.9058788953 delta = 1.03690e-03
                 31972 integrals
  iter     6 energy =  -38.9058864144 delta = 3.00174e-04
                 31972 integrals
  iter     7 energy =  -38.9058868448 delta = 8.03892e-05
                 31972 integrals
  iter     8 energy =  -38.9058868822 delta = 2.39453e-05
                 31972 integrals
  iter     9 energy =  -38.9058868879 delta = 1.05527e-05
                 31972 integrals
  iter    10 energy =  -38.9058868884 delta = 3.14084e-06
                 31972 integrals
  iter    11 energy =  -38.9058868885 delta = 1.24688e-06
                 31972 integrals
  iter    12 energy =  -38.9058868885 delta = 5.68582e-07
                 31972 integrals
  iter    13 energy =  -38.9058868885 delta = 1.94855e-07
                 31972 integrals
  iter    14 energy =  -38.9058868885 delta = 8.28916e-08
                 31972 integrals
  iter    15 energy =  -38.9058868885 delta = 3.22617e-08
                 31972 integrals
  iter    16 energy =  -38.9058868885 delta = 1.29954e-08

  HOMO is     1  B1 =  -0.106383
  LUMO is     4  A1 =   0.208404

  total scf energy =  -38.9058868885
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 4356
  Number of shell quartets for which AO integrals
  were computed: 4356
  ROHF energy [au]:                   -38.905886888507
  OPT1 energy [au]:                   -39.009350129899
  OPT2 second order correction [au]:   -0.096728135904
  OPT2 energy [au]:                   -39.002615024411
  ZAPT2 correlation energy [au]:       -0.095256254911
  ZAPT2 energy [au]:                  -39.001143143418

  Value of the MolecularEnergy:  -39.0011431434

  MBPT2:
    Function Parameters:
      value_accuracy    = 4.984634e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: CH2
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000947116]
           2     H [   -0.0000000000     0.8570000000     0.5959052884]
           3     H [   -0.0000000000    -0.8570000000     0.5959052884]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 24
      nshell = 11
      nprim  = 24
      name = "cc-pVDZ"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 4.984634e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule<Molecule>: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000947116]
             2     H [   -0.0000000000     0.8570000000     0.5959052884]
             3     H [   -0.0000000000    -0.8570000000     0.5959052884]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 3
        nsocc = 2
        docc = [ 2 0 0 1 ]
        socc = [ 1 0 1 0 ]


  The following keywords in "input_zapt2ch2.in" were ignored:
    mpqc:mole:total_charge

                              CPU Wall
mpqc:                        0.31 0.43
  calc:                      0.21 0.32
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.04 0.08
      2. quart. tr.:         0.00 0.00
      3. quart. tr.:         0.00 0.00
      PQ loop:               0.03 0.08
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
      sum mo_int_do_so_vir:  0.00 0.00
    vector:                  0.14 0.21
      density:               0.01 0.00
      evals:                 0.01 0.01
      extrap:                0.01 0.01
      fock:                  0.08 0.15
        start thread:        0.01 0.06
        stop thread:         0.00 0.02
  input:                     0.10 0.11
    vector:                  0.03 0.03
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.01 0.01
      fock:                  0.02 0.02
        start thread:        0.00 0.00
        stop thread:         0.00 0.00

  End Time: Thu Dec 16 12:11:04 2004

