
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:17:41 2006

  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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      USCF::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
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

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

      nuclear repulsion energy =    6.0605491858

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
                       565 integrals
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
                       565 integrals
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
                       565 integrals
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
                       565 integrals
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
                       565 integrals
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
                       565 integrals
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
                       565 integrals
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
                       565 integrals
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
                       565 integrals
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
                       565 integrals
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      <S^2>exact = 2.000000
      <S^2>      = 2.004930

      total scf energy =  -38.4210326652

  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.94235
  Minimum orthogonalization residual = 0.275215
  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ./uscf_ch2ukmlypsto3gc2v
    restart_file  = ./uscf_ch2ukmlypsto3gc2v.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

  nuclear repulsion energy =    6.0605491858

  Beginning iterations.  Basis is STO-3G.
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000113982722
  iter     1 energy =  -38.5596026793 delta = 5.73855e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001623612
  iter     2 energy =  -38.5610069831 delta = 9.83213e-03
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001647923
  iter     3 energy =  -38.5612484221 delta = 2.08893e-03
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001648998
  iter     4 energy =  -38.5613442097 delta = 1.59091e-03
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001650324
  iter     5 energy =  -38.5613685783 delta = 1.07581e-03
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001434181
  iter     6 energy =  -38.5613705053 delta = 2.36293e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056510
  iter     7 energy =  -38.5613710423 delta = 5.14543e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056427
  iter     8 energy =  -38.5613710452 delta = 8.69977e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056415
  iter     9 energy =  -38.5613710463 delta = 2.87213e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056413
  iter    10 energy =  -38.5613710463 delta = 7.68360e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056412
  iter    11 energy =  -38.5613710463 delta = 1.92445e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056412
  iter    12 energy =  -38.5613710463 delta = 6.55542e-08
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000056412
  iter    13 energy =  -38.5613710463 delta = 1.99245e-08

  <S^2>exact = 2.000000
  <S^2>      = 2.001665

  total scf energy =  -38.5613710463

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

  Total integration points = 46071
  Integrated electron density error = -0.000000056530
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0662646325
       2   H   0.0000000000  -0.0160801955   0.0331323162
       3   H   0.0000000000   0.0160801955   0.0331323162

  Value of the MolecularEnergy:  -38.5613710463


  Gradient of the MolecularEnergy:
      1    0.0474398889
      2   -0.0590495364

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.694135e-09 (1.000000e-08) (computed)
      gradient_accuracy = 6.694135e-07 (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: CH2
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

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

    Electronic basis:
      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.035231  3.257880  2.706888
        2    H   -0.017616  1.017616
        3    H   -0.017616  1.017616

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.48 3.49
  NAO:                        0.00 0.00
  calc:                       3.41 3.42
    compute gradient:         0.81 0.81
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.81 0.81
        grad:                 0.81 0.81
          integrate:          0.76 0.77
          two-body:           0.01 0.01
    vector:                   2.59 2.60
      density:                0.00 0.00
      evals:                  0.02 0.00
      extrap:                 0.00 0.01
      fock:                   2.53 2.55
        integrate:            2.50 2.52
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.07 0.07
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.02 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Tue Feb 21 01:17:44 2006

