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MPQC: Massively Parallel Quantum Chemistry
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Machine: i686-pc-linux-gnu
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Start Time: Sun Jan 9 18:53:12 2005
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Using ProcMessageGrp for message passing (number of nodes = 1).
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Using PthreadThreadGrp for threading (number of threads = 1).
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Using ProcMemoryGrp for distributed shared memory.
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Total number of processors = 1
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Using IntegralV3 by default for molecular integrals evaluation
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Reading file /home/cljanss/src/SC/lib/atominfo.kv.
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Molecule: setting point group to d2h
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IntCoorGen: generated 19 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 12 coordinates
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found 3 variable coordinates
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found 0 constant coordinates
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Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
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Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
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CLSCF::init: total charge = 0
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Starting from core Hamiltonian guess
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Using symmetric orthogonalization.
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n(basis): 4 0 2 1 0 4 1 2
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Maximum orthogonalization residual = 2.29762
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Minimum orthogonalization residual = 0.182409
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docc = [ 3 0 1 0 0 2 1 1 ]
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CLSCF::init: total charge = 0
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Projecting guess wavefunction into the present basis set
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SCF::compute: energy accuracy = 1.0000000e-06
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integral intermediate storage = 40188 bytes
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integral cache = 31958132 bytes
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nuclear repulsion energy = 33.6897448356
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iter 1 energy = -76.8725503413 delta = 4.14284e-01
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iter 2 energy = -77.0677038686 delta = 9.86914e-02
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iter 3 energy = -77.0734499683 delta = 1.84029e-02
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iter 4 energy = -77.0736230529 delta = 3.55028e-03
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iter 5 energy = -77.0736248052 delta = 3.77312e-04
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iter 6 energy = -77.0736247364 delta = 1.18369e-05
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iter 7 energy = -77.0736247364 delta = 1.09273e-06
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HOMO is 1 B2u = -0.331888
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LUMO is 1 B3g = 0.323866
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total scf energy = -77.0736247364
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Projecting the guess density.
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The number of electrons in the guess density = 16
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Using symmetric orthogonalization.
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n(basis): 10 1 5 3 1 10 3 5
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Maximum orthogonalization residual = 6.23398
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Minimum orthogonalization residual = 0.00725393
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The number of electrons in the projected density = 15.9845
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docc = [ 3 0 1 0 0 2 1 1 ]
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Molecular formula C2H4
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matrixkit = <ReplSCMatrixKit>
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filename = dft_c2h4hfs631gsauto
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restart_file = dft_c2h4hfs631gsauto.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 178976 bytes
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integral cache = 31809168 bytes
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nuclear repulsion energy = 33.6897448356
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Total integration points = 8098
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Integrated electron density error = 0.000372664219
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iter 1 energy = -76.7367643988 delta = 1.29567e-01
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Total integration points = 22634
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Integrated electron density error = 0.000089962957
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iter 2 energy = -76.8271750073 delta = 2.92258e-02
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Total integration points = 22634
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Integrated electron density error = 0.000081580379
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iter 3 energy = -76.8274546945 delta = 6.22273e-03
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Total integration points = 22634
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Integrated electron density error = 0.000086569162
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iter 4 energy = -76.8295907428 delta = 3.96169e-03
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Total integration points = 49278
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Integrated electron density error = -0.000026144650
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iter 5 energy = -76.8298340090 delta = 1.01933e-03
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Total integration points = 92142
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Integrated electron density error = -0.000000444134
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iter 6 energy = -76.8298357047 delta = 8.10769e-05
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Total integration points = 92142
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Integrated electron density error = -0.000000444135
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iter 7 energy = -76.8298357142 delta = 5.62572e-06
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Total integration points = 92142
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Integrated electron density error = -0.000000444134
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iter 8 energy = -76.8298357142 delta = 4.56536e-07
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Total integration points = 92142
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Integrated electron density error = -0.000000444133
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iter 9 energy = -76.8298357142 delta = 1.68319e-07
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HOMO is 1 B2u = -0.192762
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LUMO is 1 B3g = 0.028049
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total scf energy = -76.8298357142
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SCF::compute: gradient accuracy = 1.0000000e-06
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Total integration points = 92142
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Integrated electron density error = -0.000000444809
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1 C -0.0000000000 -0.0000000000 -0.0096467841
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2 C -0.0000000000 0.0000000000 0.0096467841
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3 H -0.0222543728 0.0000000000 0.0141354567
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4 H 0.0222543728 0.0000000000 0.0141354567
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5 H -0.0222543728 -0.0000000000 -0.0141354567
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6 H 0.0222543728 -0.0000000000 -0.0141354567
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Value of the MolecularEnergy: -76.8298357142
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Gradient of the MolecularEnergy:
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Closed Shell Kohn-Sham (CLKS) Parameters:
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value_accuracy = 3.303724e-09 (1.000000e-08) (computed)
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gradient_accuracy = 3.303724e-07 (1.000000e-06) (computed)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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Molecular Coordinates:
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IntMolecularCoor Parameters:
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scale_bonds = 1.0000000000
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scale_bends = 1.0000000000
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scale_tors = 1.0000000000
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scale_outs = 1.0000000000
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symmetry_tolerance = 1.000000e-05
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simple_tolerance = 1.000000e-03
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coordinate_tolerance = 1.000000e-07
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have_fixed_values = 0
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max_update_steps = 100
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max_update_disp = 0.500000
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have_fixed_values = 0
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Molecular formula: C2H4
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 C [ 0.0000000000 0.0000000000 0.6584663935]
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2 C [ 0.0000000000 0.0000000000 -0.6584663935]
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3 H [ 0.9143341544 0.0000000000 -1.2257013122]
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4 H [ -0.9143341544 -0.0000000000 -1.2257013122]
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5 H [ 0.9143341544 0.0000000000 1.2257013122]
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6 H [ -0.9143341544 0.0000000000 1.2257013122]
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12.00000 12.00000 1.00783 1.00783 1.00783
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STRE s1 1.31693 1 2 C-C
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STRE s2 1.07599 2 3 C-H
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STRE s3 1.07599 2 4 C-H
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STRE s4 1.07599 1 5 C-H
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STRE s5 1.07599 1 6 C-H
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BEND b1 121.81465 1 2 3 C-C-H
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BEND b2 121.81465 1 2 4 C-C-H
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BEND b3 116.37070 3 2 4 H-C-H
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BEND b4 121.81465 2 1 5 C-C-H
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BEND b5 121.81465 2 1 6 C-C-H
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BEND b6 116.37070 5 1 6 H-C-H
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TORS t1 0.00000 5 1 2 3 H-C-C-H
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TORS t2 180.00000 6 1 2 3 H-C-C-H
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TORS t3 180.00000 5 1 2 4 H-C-C-H
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TORS t4 -0.00000 6 1 2 4 H-C-C-H
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OUT o1 0.00000 5 1 2 6 H-C-C-H
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OUT o2 -0.00000 6 1 2 5 H-C-C-H
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OUT o3 0.00000 3 2 1 4 H-C-C-H
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OUT o4 -0.00000 4 2 1 3 H-C-C-H
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SymmMolecularCoor Parameters:
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change_coordinates = no
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transform_hessian = yes
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max_kappa2 = 10.000000
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Natural Population Analysis:
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n atom charge ne(S) ne(P) ne(D)
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1 C -0.458932 3.056694 3.399244 0.002994
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2 C -0.458932 3.056694 3.399244 0.002994
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3 H 0.229466 0.770534
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4 H 0.229466 0.770534
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5 H 0.229466 0.770534
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6 H 0.229466 0.770534
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density_reset_frequency = 10
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level_shift = 0.000000
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charge = 0.0000000000
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docc = [ 3 0 1 0 0 2 1 1 ]
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Standard Density Functional: HFS
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Object of type SlaterXFunctional
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RadialAngularIntegrator:
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Pruned fine grid employed
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The following keywords in "dft_c2h4hfs631gsauto.in" were ignored:
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mpqc:mole:guess_wavefunction:multiplicity
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mpqc:mole:multiplicity
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compute gradient: 5.75 5.75
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one electron gradient: 0.04 0.04
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overlap gradient: 0.01 0.01
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two electron gradient: 5.70 5.70
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contribution: 0.17 0.17
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start thread: 0.17 0.17
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stop thread: 0.00 0.00
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local data: 0.01 0.00
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start thread: 0.11 0.11
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stop thread: 0.00 0.00
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start thread: 0.00 0.01
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stop thread: 0.00 0.00
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local data: 0.00 0.00
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End Time: Sun Jan 9 18:53:25 2005