
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@brio
  Start Time: Fri Jul  8 08:53:47 2005

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

  Using IntegralCints by default for molecular integrals evaluation

  Reading file /usr/local/mpqc/2.3.0-alpha/share/atominfo.kv.
  Molecule: setting point group to d2h
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.3.0-alpha/share/basis/cc-pvdz.kv.
      Reading file /usr/local/mpqc/2.3.0-alpha/share/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     2     0     6     2     2
      Maximum orthogonalization residual = 2.48511
      Minimum orthogonalization residual = 0.051287
      docc = [ 3 0 1 1 0 3 1 1 ]
      nbasis = 20

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      nuclear repulsion energy =   13.2294312250

      integral intermediate storage = 959288 bytes
      integral cache = 31037352 bytes
                     13009 integrals
      iter     1 energy = -252.7634629761 delta = 2.97136e-01
                     13009 integrals
      iter     2 energy = -257.0370876104 delta = 1.09021e-01
                     13009 integrals
      iter     3 energy = -257.0432373325 delta = 1.12627e-02
                     13009 integrals
      iter     4 energy = -257.0445247364 delta = 4.83949e-03
                     13009 integrals
      iter     5 energy = -257.0447095061 delta = 1.26965e-03
                     13009 integrals
      iter     6 energy = -257.0447095249 delta = 1.58571e-05
                     13009 integrals
      iter     7 energy = -257.0447095260 delta = 3.65216e-06

      HOMO is     3 B1u =  -0.843668
      LUMO is     4  Ag =   1.256348

      total scf energy = -257.0447095260

      Projecting the guess density.

        The number of electrons in the guess density = 20
        Using symmetric orthogonalization.
        n(basis):             7     1     3     3     1     7     3     3
        Maximum orthogonalization residual = 1.70461
        Minimum orthogonalization residual = 0.193304
        The number of electrons in the projected density = 19.991

  docc = [ 3 0 1 1 0 3 1 1 ]
  nbasis = 28
  Reading file /usr/local/mpqc/2.3.0-alpha/share/basis/aug-cc-pvdz.kv.

  Molecular formula Ne2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = mbpt_mp2r12_ne2_dyn
    restart_file  = mbpt_mp2r12_ne2_dyn.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  nuclear repulsion energy =   13.2294312250

  integral intermediate storage = 1620960 bytes
  integral cache = 30372544 bytes
                 51682 integrals
  iter     1 energy = -256.9775358177 delta = 2.17351e-01
                 51682 integrals
  iter     2 energy = -256.9775488762 delta = 3.11973e-04
                 51682 integrals
  iter     3 energy = -256.9775511147 delta = 9.23242e-05
                 51682 integrals
  iter     4 energy = -256.9775511437 delta = 1.51760e-05
                 51682 integrals
  iter     5 energy = -256.9775511437 delta = 4.97429e-07

  HOMO is     3 B1u =  -0.832023
  LUMO is     4  Ag =   1.693929

  total scf energy = -256.9775511437

  Orthogonalizing basis for space ABS:
    Using symmetric orthogonalization.
    n(basis):            11     2     5     5     2    11     5     5
    Maximum orthogonalization residual = 2.2175
    Minimum orthogonalization residual = 0.0929352
  Orthogonalizing basis for space OBS+ABS:
    WARNING: 28 basis functions ignored in symmetric orthogonalization.
    Using symmetric orthogonalization.
    n(basis):            18     3     8     8     3    18     8     8
    Maximum orthogonalization residual = 3.82645
    Minimum orthogonalization residual = 0.155624

  Entered OBS A (GEBC) intermediates evaluator
    Entered (ip|jq) integrals evaluator (transform type ikjy)
      Memory available per node:      32000000 Bytes
      Static memory used per node:    1774656 Bytes
      Total memory used per node:     3255072 Bytes
      Memory required for one pass:   3255072 Bytes
      Minimum memory required:        1966176 Bytes
      Number of passes:               1
      Batch size:                     8
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 55)
        working on shell pair (  3   0), 10.909% complete (6 of 55)
        working on shell pair (  4   2), 21.818% complete (12 of 55)
        working on shell pair (  5   3), 32.727% complete (18 of 55)
        working on shell pair (  6   3), 43.636% complete (24 of 55)
        working on shell pair (  7   2), 54.545% complete (30 of 55)
        working on shell pair (  8   0), 65.455% complete (36 of 55)
        working on shell pair (  8   6), 76.364% complete (42 of 55)
        working on shell pair (  9   3), 87.273% complete (48 of 55)
        working on shell pair (  9   9), 98.182% complete (54 of 55)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ip|jq) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited OBS A (GEBC) intermediates evaluator

  Entered ABS A (GEBC) intermediates evaluator
    Entered (ik|jy) integrals evaluator (transform type ikjy)
      Memory available per node:      32000000 Bytes
      Static memory used per node:    1788000 Bytes
      Total memory used per node:     2977360 Bytes
      Memory required for one pass:   2977360 Bytes
      Minimum memory required:        1940240 Bytes
      Number of passes:               1
      Batch size:                     8
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 160)
        working on shell pair (  1   6), 10.000% complete (16 of 160)
        working on shell pair (  3   2), 20.000% complete (32 of 160)
        working on shell pair (  4   8), 30.000% complete (48 of 160)
        working on shell pair (  6   4), 40.000% complete (64 of 160)
        working on shell pair (  8   0), 50.000% complete (80 of 160)
        working on shell pair (  9   6), 60.000% complete (96 of 160)
        working on shell pair ( 11   2), 70.000% complete (112 of 160)
        working on shell pair ( 12   8), 80.000% complete (128 of 160)
        working on shell pair ( 14   4), 90.000% complete (144 of 160)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ik|jy) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited ABS A (GEBC) intermediates evaluator

  Singlet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.003634500   -0.002340829   -0.005975330
      2       1     -0.007269016   -0.004680225   -0.011949241
      2       2     -0.003634523   -0.002340088   -0.005974611
      3       1     -0.003896457   -0.005048885   -0.008945342
      3       2     -0.003896471   -0.005047718   -0.008944189
      3       3     -0.008087392   -0.004321179   -0.012408571
      4       1     -0.003897012   -0.005045749   -0.008942761
      4       2     -0.003897032   -0.005045403   -0.008942436
      4       3     -0.005028288   -0.004141801   -0.009170089
      4       4     -0.008089158   -0.004309214   -0.012398371
      5       1     -0.003897012   -0.005045749   -0.008942761
      5       2     -0.003897032   -0.005045403   -0.008942436
      5       3     -0.005028288   -0.004141801   -0.009170089
      5       4     -0.005028969   -0.004135858   -0.009164827
      5       5     -0.008089158   -0.004309214   -0.012398371
      6       1     -0.003897066   -0.005044232   -0.008941299
      6       2     -0.003897089   -0.005043982   -0.008941072
      6       3     -0.005028342   -0.004140799   -0.009169141
      6       4     -0.005029032   -0.004134803   -0.009163835
      6       5     -0.016178428   -0.008613654   -0.024792082
      6       6     -0.008089340   -0.004307087   -0.012396426
      7       1     -0.003897066   -0.005044232   -0.008941299
      7       2     -0.003897089   -0.005043982   -0.008941072
      7       3     -0.005028342   -0.004140799   -0.009169141
      7       4     -0.016178428   -0.008613654   -0.024792082
      7       5     -0.005029032   -0.004134803   -0.009163835
      7       6     -0.005029108   -0.004133841   -0.009162949
      7       7     -0.008089340   -0.004307087   -0.012396426
      8       1     -0.003897636   -0.005046098   -0.008943734
      8       2     -0.003897666   -0.005045735   -0.008943402
      8       3     -0.016178426   -0.008630956   -0.024809383
      8       4     -0.005029751   -0.004140345   -0.009170096
      8       5     -0.005029751   -0.004140345   -0.009170096
      8       6     -0.005029830   -0.004139463   -0.009169293
      8       7     -0.005029830   -0.004139463   -0.009169293
      8       8     -0.008091226   -0.004318919   -0.012410145

  Triplet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000000023   -0.000001862   -0.000001884
      3       1     -0.002454676   -0.002311321   -0.004765997
      3       2     -0.002454725   -0.002311963   -0.004766688
      4       1     -0.002455084   -0.002303613   -0.004758697
      4       2     -0.002455110   -0.002302779   -0.004757890
      4       3     -0.010237253   -0.002563428   -0.012800682
      5       1     -0.002455084   -0.002303613   -0.004758697
      5       2     -0.002455110   -0.002302779   -0.004757890
      5       3     -0.010237253   -0.002563428   -0.012800682
      5       4     -0.010238627   -0.002551181   -0.012789808
      6       1     -0.002455129   -0.002302448   -0.004757577
      6       2     -0.002455149   -0.002301555   -0.004756703
      6       3     -0.010237433   -0.002562487   -0.012799920
      6       4     -0.010238785   -0.002550267   -0.012789052
      6       5     -0.000000208   -0.000007775   -0.000007983
      7       1     -0.002455129   -0.002302448   -0.004757577
      7       2     -0.002455149   -0.002301555   -0.004756703
      7       3     -0.010237433   -0.002562487   -0.012799920
      7       4     -0.000000208   -0.000007775   -0.000007983
      7       5     -0.010238785   -0.002550267   -0.012789052
      7       6     -0.010238905   -0.002549406   -0.012788311
      8       1     -0.002455581   -0.002310501   -0.004766082
      8       2     -0.002455580   -0.002310003   -0.004765584
      8       3     -0.000000562   -0.000025524   -0.000026087
      8       4     -0.010240260   -0.002561780   -0.012802039
      8       5     -0.010240260   -0.002561780   -0.012802039
      8       6     -0.010240363   -0.002561222   -0.012801585
      8       7     -0.010240363   -0.002561222   -0.012801585

  Singlet MP2 correlation energy [au]:            -0.218722128926
  Triplet MP2 correlation energy [au]:            -0.152328227441
  Singlet (MP2)-R12/ A correlation energy [au]:   -0.171303395256
  Triplet (MP2)-R12/ A correlation energy [au]:   -0.058406466573
  Singlet MP2-R12/ A correlation energy [au]:     -0.390025524182
  Triplet MP2-R12/ A correlation energy [au]:     -0.210734694014

  RHF energy [au]:                           -256.977551143728
  MP2 correlation energy [au]:                 -0.371050356368
  (MBPT2)-R12/ A correlation energy [au]:      -0.229709861829
  MBPT2-R12/ A correlation energy [au]:        -0.600760218196
  MBPT2-R12/ A energy [au]:                  -257.578311361924


  Value of the MolecularEnergy: -257.5783113619

  MBPT2_R12:
    GBC assumed: true
    EBC assumed: true
    ABS method variant: ABS  (Klopper and Samson)
    Standard Approximation: A
    Spin-adapted algorithm: true
    How to Store Transformed Integrals: mem_posix

    Transformed Integrals file: mbpt_mp2r12_ne2_dyn.r12ints.dat

    Auxiliary Basis Set (ABS):
      GaussianBasisSet:
        nbasis = 46
        nshell = 16
        nprim  = 34
        name = "aug-cc-pVDZ"

     Virtuals Basis Set (VBS):
      GaussianBasisSet:
        nbasis = 28
        nshell = 10
        nprim  = 28
        name = "cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 3.369651e-07 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecular Coordinates:
        IntMolecularCoor Parameters:
          update_bmat = no
          scale_bonds = 1
          scale_bends = 1
          scale_tors = 1
          scale_outs = 1
          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: Ne2
        molecule<Molecule>: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     2.0000000000]
             2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
          }
        )
        Atomic Masses:
           19.99244   19.99244

        Bonds:
          STRE       s1     4.00000    1    2         Ne-Ne

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

      Electronic basis:
        GaussianBasisSet:
          nbasis = 28
          nshell = 10
          nprim  = 28
          name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 3.369651e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne2
          molecule<Molecule>: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     2.0000000000]
               2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
            }
          )
          Atomic Masses:
             19.99244   19.99244

        Electronic basis:
          GaussianBasisSet:
            nbasis = 28
            nshell = 10
            nprim  = 28
            name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 10
          docc = [ 3 0 1 1 0 3 1 1 ]


  The following keywords in "mbpt_mp2r12_ne2_dyn.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                    CPU Wall
mpqc:                              6.48 6.64
  calc:                            5.93 6.07
    mp2-r12/a energy:              5.93 6.07
      mp2-r12/a pair energies:     0.02 0.02
      mp2-r12a intermeds:          4.34 4.45
        intermediates:             0.18 0.18
          MO ints contraction:     0.14 0.14
          MO ints retrieve:        0.00 0.00
        tbint_tform_ikjy (ik|jy):  2.68 2.75
          mp2-r12/a passes:        2.68 2.75
            4. q.t.:               0.01 0.01
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      2.67 2.74
        tbint_tform_ikjy (ip|jq):  1.48 1.51
          mp2-r12/a passes:        1.47 1.51
            4. q.t.:               0.01 0.01
            MO ints store:         0.00 0.00
            ints+1qt+2qt+3qt:      1.46 1.50
      vector:                      1.34 1.37
        density:                   0.00 0.00
        evals:                     0.00 0.00
        extrap:                    0.01 0.01
        fock:                      1.33 1.36
          accum:                   0.00 0.00
          ao_gmat:                 1.29 1.32
            start thread:          1.29 1.32
            stop thread:           0.00 0.00
          init pmax:               0.00 0.00
          local data:              0.00 0.00
          setup:                   0.01 0.02
          sum:                     0.00 0.00
          symm:                    0.02 0.02
  input:                           0.55 0.57
    vector:                        0.41 0.43
      density:                     0.00 0.00
      evals:                       0.00 0.00
      extrap:                      0.01 0.01
      fock:                        0.39 0.41
        accum:                     0.00 0.00
        ao_gmat:                   0.36 0.37
          start thread:            0.36 0.37
          stop thread:             0.00 0.00
        init pmax:                 0.00 0.00
        local data:                0.00 0.00
        setup:                     0.01 0.01
        sum:                       0.00 0.00
        symm:                      0.02 0.02

  End Time: Fri Jul  8 08:53:54 2005

