  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:01:40 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             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

  Projecting guess wavefunction into the present basis set

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

      nuclear repulsion energy =    6.0605491858

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

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

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            10     1     3     5
        Maximum orthogonalization residual = 4.63968
        Minimum orthogonalization residual = 0.0296946
        The number of electrons in the projected density = 4.99258

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99826

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

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = input_uksch2
    restart_file  = input_uksch2.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.81848
    max nsh/cell = 8
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000044913903
  iter     1 energy =  -38.4556148172 delta = 1.79613e-01
  Total integration points = 4049
  Integrated electron density error = -0.000046651453
  iter     2 energy =  -38.5204865383 delta = 3.24255e-02
  Total integration points = 11317
  Integrated electron density error = -0.000000697046
  iter     3 energy =  -38.5237540605 delta = 7.24829e-03
  Total integration points = 11317
  Integrated electron density error = -0.000000843293
  iter     4 energy =  -38.5241969692 delta = 2.43452e-03
  Total integration points = 24639
  Integrated electron density error = -0.000001515463
  iter     5 energy =  -38.5242398062 delta = 5.80651e-04
  Total integration points = 24639
  Integrated electron density error = -0.000001522055
  iter     6 energy =  -38.5242463322 delta = 1.94528e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000047775
  iter     7 energy =  -38.5242481184 delta = 8.10167e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000047402
  iter     8 energy =  -38.5242484326 delta = 4.32102e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000047392
  iter     9 energy =  -38.5242484720 delta = 1.40486e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000047379
  iter    10 energy =  -38.5242484813 delta = 7.96087e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000047390
  iter    11 energy =  -38.5242484825 delta = 3.39252e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000047388
  iter    12 energy =  -38.5242484826 delta = 1.23865e-06

  <S^2>exact = 2.000000
  <S^2>      = 2.002970

  total scf energy =  -38.5242484826

  SCF::compute: gradient accuracy = 1.0000000e-04

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.81848
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = -0.000000088560
  Total Gradient:
       1   C   0.0000000000   0.0000000003  -0.0425765177
       2   H   0.0000000000  -0.0216236818   0.0212882588
       3   H  -0.0000000000   0.0216236815   0.0212882590

  Max Gradient     :   0.0425765177   0.0001000000  no
  Max Displacement :   0.1476355068   0.0001000000  no
  Gradient*Displace:   0.0143232551   0.0001000000  no

  taking step of size 0.227799

  UKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000    -0.0343178388]
       2     H [   -0.0000000000     0.9351253514     0.5630168521]
       3     H [   -0.0000000000    -0.9351253514     0.5630168521]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 5.6985794e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.8201
    max nsh/cell = 8
  nuclear repulsion energy =    6.0057118481

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.58592
  Minimum orthogonalization residual = 0.033615
  Total integration points = 4049
  Integrated electron density error = -0.000010095971
  iter     1 energy =  -38.5311192563 delta = 1.76464e-01
  Total integration points = 11317
  Integrated electron density error = 0.000000982084
  iter     2 energy =  -38.5345637580 delta = 5.37949e-03
  Total integration points = 11317
  Integrated electron density error = 0.000001063264
  iter     3 energy =  -38.5347660865 delta = 1.96118e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000816843
  iter     4 energy =  -38.5347986033 delta = 6.78889e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000815949
  iter     5 energy =  -38.5348044352 delta = 2.81343e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000815130
  iter     6 energy =  -38.5348055536 delta = 1.22680e-04
  Total integration points = 46071
  Integrated electron density error = -0.000000030742
  iter     7 energy =  -38.5348057347 delta = 5.33447e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000030516
  iter     8 energy =  -38.5348057573 delta = 2.14339e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000030498
  iter     9 energy =  -38.5348057604 delta = 8.71719e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000030506
  iter    10 energy =  -38.5348057609 delta = 3.54272e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000030508
  iter    11 energy =  -38.5348057608 delta = 1.45413e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000030506
  iter    12 energy =  -38.5348057609 delta = 6.04572e-07

  <S^2>exact = 2.000000
  <S^2>      = 2.003898

  total scf energy =  -38.5348057609

  SCF::compute: gradient accuracy = 5.6985794e-05

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.8201
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = -0.000000055919
  Total Gradient:
       1   C   0.0000000000   0.0000000002  -0.0292633102
       2   H   0.0000000000  -0.0047125542   0.0146316551
       3   H  -0.0000000000   0.0047125541   0.0146316551

  Max Gradient     :   0.0292633102   0.0001000000  no
  Max Displacement :   0.1478499379   0.0001000000  no
  Gradient*Displace:   0.0074081043   0.0001000000  no

  taking step of size 0.233739

  UKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0439209846]
       2     H [   -0.0000000000     0.9866801744     0.5238974404]
       3     H [   -0.0000000000    -0.9866801744     0.5238974404]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 2.4326360e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.81831
    max nsh/cell = 8
  nuclear repulsion energy =    6.0555733730

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.5779
  Minimum orthogonalization residual = 0.0364855
  Total integration points = 4049
  Integrated electron density error = -0.000029233509
  iter     1 energy =  -38.5350010491 delta = 1.76773e-01
  Total integration points = 11317
  Integrated electron density error = -0.000000349202
  iter     2 energy =  -38.5388138684 delta = 6.29342e-03
  Total integration points = 11317
  Integrated electron density error = -0.000000198600
  iter     3 energy =  -38.5390912875 delta = 2.43702e-03
  Total integration points = 11317
  Integrated electron density error = -0.000000140018
  iter     4 energy =  -38.5391442891 delta = 1.03934e-03
  Total integration points = 24639
  Integrated electron density error = 0.000000184824
  iter     5 energy =  -38.5391565689 delta = 4.47449e-04
  Total integration points = 24639
  Integrated electron density error = 0.000000187839
  iter     6 energy =  -38.5391589167 delta = 2.15227e-04
  Total integration points = 24639
  Integrated electron density error = 0.000000188843
  iter     7 energy =  -38.5391593085 delta = 1.00689e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000044699
  iter     8 energy =  -38.5391581543 delta = 4.39798e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000044842
  iter     9 energy =  -38.5391581644 delta = 1.86727e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000044865
  iter    10 energy =  -38.5391581662 delta = 7.89875e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000044866
  iter    11 energy =  -38.5391580863 delta = 3.26599e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000044870
  iter    12 energy =  -38.5391580863 delta = 1.38551e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000044871
  iter    13 energy =  -38.5391580863 delta = 5.72856e-07

  <S^2>exact = 2.000000
  <S^2>      = 2.005255

  total scf energy =  -38.5391580863

  SCF::compute: gradient accuracy = 2.4326360e-05

  Initializing ShellExtent
    nshell = 8
    ncell = 30690
    ave nsh/cell = 1.81831
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000045049
  Total Gradient:
       1   C  -0.0000000000   0.0000000001  -0.0054937166
       2   H   0.0000000000  -0.0020458875   0.0027468583
       3   H   0.0000000000   0.0020458875   0.0027468583

  Max Gradient     :   0.0054937166   0.0001000000  no
  Max Displacement :   0.0410439527   0.0001000000  no
  Gradient*Displace:   0.0004519117   0.0001000000  no

  taking step of size 0.065174

  UKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0656405106]
       2     H [   -0.0000000000     1.0013828472     0.5130376774]
       3     H [   -0.0000000000    -1.0013828472     0.5130376774]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 6.5055724e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76448
    max nsh/cell = 8
  nuclear repulsion energy =    6.0540011104

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.57109
  Minimum orthogonalization residual = 0.0374386
  Total integration points = 4049
  Integrated electron density error = -0.000044023414
  iter     1 energy =  -38.5390630044 delta = 1.75815e-01
  Total integration points = 11317
  Integrated electron density error = -0.000000272520
  iter     2 energy =  -38.5393967902 delta = 1.63747e-03
  Total integration points = 24639
  Integrated electron density error = 0.000000428050
  iter     3 energy =  -38.5394226424 delta = 6.92019e-04
  Total integration points = 24639
  Integrated electron density error = 0.000000430039
  iter     4 energy =  -38.5394274081 delta = 3.07971e-04
  Total integration points = 24639
  Integrated electron density error = 0.000000429913
  iter     5 energy =  -38.5394285506 delta = 1.41388e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000017698
  iter     6 energy =  -38.5394273086 delta = 7.11733e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000017795
  iter     7 energy =  -38.5394273494 delta = 3.38739e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000017833
  iter     8 energy =  -38.5394273560 delta = 1.48348e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000017837
  iter     9 energy =  -38.5394273572 delta = 6.26681e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000017839
  iter    10 energy =  -38.5394273574 delta = 2.79933e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000017844
  iter    11 energy =  -38.5394273412 delta = 1.13758e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000017847
  iter    12 energy =  -38.5394273412 delta = 4.63036e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000017848
  iter    13 energy =  -38.5394273412 delta = 1.81936e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000017848
  iter    14 energy =  -38.5394273412 delta = 7.60340e-08

  <S^2>exact = 2.000000
  <S^2>      = 2.005789

  total scf energy =  -38.5394273412

  SCF::compute: gradient accuracy = 6.5055724e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76448
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000016105
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0011801586
       2   H   0.0000000000  -0.0003568264   0.0005900793
       3   H   0.0000000000   0.0003568264   0.0005900793

  Max Gradient     :   0.0011801586   0.0001000000  no
  Max Displacement :   0.0106415807   0.0001000000  no
  Gradient*Displace:   0.0000235696   0.0001000000  yes

  taking step of size 0.016685

  UKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0712717930]
       2     H [   -0.0000000000     1.0048912460     0.5102220362]
       3     H [   -0.0000000000    -1.0048912460     0.5102220362]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 1.2910910e-08

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76369
    max nsh/cell = 8
  nuclear repulsion energy =    6.0541572867

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.56963
  Minimum orthogonalization residual = 0.0376617
  Total integration points = 4049
  Integrated electron density error = -0.000048236188
  iter     1 energy =  -38.5394072358 delta = 1.75608e-01
  Total integration points = 24639
  Integrated electron density error = 0.000000490534
  iter     2 energy =  -38.5394392760 delta = 4.31013e-04
  Total integration points = 24639
  Integrated electron density error = 0.000000492350
  iter     3 energy =  -38.5394410883 delta = 1.83293e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000007694
  iter     4 energy =  -38.5394398883 delta = 8.32737e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000007838
  iter     5 energy =  -38.5394399731 delta = 3.87398e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000007920
  iter     6 energy =  -38.5394399910 delta = 1.95605e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000007931
  iter     7 energy =  -38.5394399941 delta = 9.34824e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000007932
  iter     8 energy =  -38.5394399946 delta = 4.12410e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000007939
  iter     9 energy =  -38.5394399948 delta = 1.75151e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000007941
  iter    10 energy =  -38.5394399948 delta = 7.67281e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000007943
  iter    11 energy =  -38.5394399909 delta = 3.07882e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000007944
  iter    12 energy =  -38.5394399909 delta = 1.22293e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000007944
  iter    13 energy =  -38.5394399909 delta = 4.96653e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000007944
  iter    14 energy =  -38.5394399909 delta = 2.02481e-08

  <S^2>exact = 2.000000
  <S^2>      = 2.005936

  total scf energy =  -38.5394399909

  SCF::compute: gradient accuracy = 1.2910910e-06

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76369
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000007416
  Total Gradient:
       1   C  -0.0000000000   0.0000000000  -0.0000930948
       2   H   0.0000000000  -0.0000268380   0.0000465474
       3   H   0.0000000000   0.0000268380   0.0000465474

  Max Gradient     :   0.0000930948   0.0001000000  yes
  Max Displacement :   0.0009031237   0.0001000000  no
  Gradient*Displace:   0.0000001558   0.0001000000  yes

  taking step of size 0.001413

  UKS: changing atomic coordinates:
  Molecular formula: CH2
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     C [    0.0000000000     0.0000000000     0.0717497055]
       2     H [   -0.0000000000     1.0051839345     0.5099830799]
       3     H [   -0.0000000000    -1.0051839345     0.5099830799]
    }
  )
  Atomic Masses:
     12.00000    1.00783    1.00783

  SCF::compute: energy accuracy = 1.0025361e-09

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76363
    max nsh/cell = 8
  nuclear repulsion energy =    6.0541781397

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.56951
  Minimum orthogonalization residual = 0.0376802
  Total integration points = 4049
  Integrated electron density error = -0.000048774468
  iter     1 energy =  -38.5394312624 delta = 1.75548e-01
  Total integration points = 46071
  Integrated electron density error = 0.000000006983
  iter     2 energy =  -38.5394400520 delta = 3.82015e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000007062
  iter     3 energy =  -38.5394400667 delta = 1.44437e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000007066
  iter     4 energy =  -38.5394400698 delta = 7.14765e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000007070
  iter     5 energy =  -38.5394400704 delta = 3.41876e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000007074
  iter     6 energy =  -38.5394400705 delta = 1.71973e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000007076
  iter     7 energy =  -38.5394400706 delta = 8.39817e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000007078
  iter     8 energy =  -38.5394400706 delta = 3.75838e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000007079
  iter     9 energy =  -38.5394400706 delta = 1.62174e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000007079
  iter    10 energy =  -38.5394400706 delta = 6.68884e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000007079
  iter    11 energy =  -38.5394400703 delta = 2.78365e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000007079
  iter    12 energy =  -38.5394400703 delta = 1.12718e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000007079
  iter    13 energy =  -38.5394400703 delta = 5.13916e-09
  Total integration points = 46071
  Integrated electron density error = 0.000000007079
  iter    14 energy =  -38.5394400703 delta = 2.17222e-09

  <S^2>exact = 2.000000
  <S^2>      = 2.005949

  total scf energy =  -38.5394400703

  SCF::compute: gradient accuracy = 1.0025361e-07

  Initializing ShellExtent
    nshell = 8
    ncell = 31620
    ave nsh/cell = 1.76363
    max nsh/cell = 8
  Total integration points = 46071
  Integrated electron density error = 0.000000007067
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0000018072
       2   H  -0.0000000000  -0.0000004991   0.0000009036
       3   H  -0.0000000000   0.0000004991   0.0000009036

  Max Gradient     :   0.0000018072   0.0001000000  yes
  Max Displacement :   0.0000177523   0.0001000000  yes
  Gradient*Displace:   0.0000000001   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -38.5394400703

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.739937e-10 (1.002536e-09) (computed)
      gradient_accuracy = 9.739937e-08 (1.002536e-07) (computed)
      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: CH2
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000     0.0717497055]
           2     H [   -0.0000000000     1.0051839345     0.5099830799]
           3     H [   -0.0000000000    -1.0051839345     0.5099830799]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.09656    1    2         C-H
        STRE       s2     1.09656    1    3         C-H
      Bends:
        BEND       b1   132.88817    2    1    3      H-C-H

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

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.287015  3.293768  2.990197  0.003050
        2    H    0.143508  0.856492
        3    H    0.143508  0.856492

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

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

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         36.18 39.90
  NAO:                         0.02  0.02
  calc:                       35.92 39.62
    compute gradient:          8.28  9.51
      nuc rep:                 0.00  0.00
      one electron gradient:   0.10  0.09
      overlap gradient:        0.02  0.03
      two electron gradient:   8.16  9.38
        grad:                  8.16  9.38
          integrate:           6.69  7.86
          two-body:            0.52  0.56
    vector:                   27.62 30.08
      density:                 0.04  0.05
      evals:                   0.14  0.12
      extrap:                  0.11  0.20
      fock:                   26.19 28.61
        integrate:            24.34 26.72
        start thread:          0.13  0.20
        stop thread:           0.00  0.01
  input:                       0.24  0.26
    vector:                    0.08  0.10
      density:                 0.01  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.01  0.00

  End Time: Sat Apr  6 14:02:20 2002

