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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 18:46:15 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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IntCoorGen: generated 3 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 3 coordinates
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found 2 variable coordinates
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found 0 constant coordinates
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Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.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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CLSCF::init: total charge = 0
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matrixkit = <ReplSCMatrixKit>
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filename = basis1_ch2scf631ppgsc2v
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restart_file = basis1_ch2scf631ppgsc2v.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 125106 bytes
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integral cache = 31869694 bytes
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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 = 15938 bytes
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integral cache = 31983614 bytes
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Starting from core Hamiltonian guess
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 1.93747
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Minimum orthogonalization residual = 0.278081
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nuclear repulsion energy = 6.0343091106
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iter 1 energy = -38.1977830172 delta = 6.27826e-01
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iter 2 energy = -38.3633963150 delta = 1.95266e-01
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iter 3 energy = -38.3714867545 delta = 5.20886e-02
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iter 4 energy = -38.3719907171 delta = 1.64021e-02
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iter 5 energy = -38.3720025645 delta = 2.47037e-03
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iter 6 energy = -38.3720027017 delta = 2.35177e-04
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iter 7 energy = -38.3720027017 delta = 2.15801e-06
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HOMO is 3 A1 = -0.315665
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LUMO is 1 B1 = 0.224669
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total scf energy = -38.3720027017
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Projecting the guess density.
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The number of electrons in the guess density = 8
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 6.03817
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Minimum orthogonalization residual = 0.00746803
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The number of electrons in the projected density = 7.99389
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nuclear repulsion energy = 6.0343091106
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iter 1 energy = -38.7919970963 delta = 1.46981e-01
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iter 2 energy = -38.8708866179 delta = 2.96284e-02
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iter 3 energy = -38.8756225474 delta = 6.01722e-03
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iter 4 energy = -38.8763146146 delta = 2.69003e-03
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iter 5 energy = -38.8764216707 delta = 1.26945e-03
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iter 6 energy = -38.8764253875 delta = 2.46535e-04
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iter 7 energy = -38.8764254406 delta = 3.08065e-05
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iter 8 energy = -38.8764254410 delta = 3.39528e-06
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iter 9 energy = -38.8764254410 delta = 8.68097e-07
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iter 10 energy = -38.8764254410 delta = 1.34273e-07
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iter 11 energy = -38.8764254410 delta = 5.74943e-08
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HOMO is 3 A1 = -0.394086
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LUMO is 1 B1 = 0.027529
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total scf energy = -38.8764254410
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 C 0.0000000000 0.0000000000 -0.0139587702
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2 H -0.0000000000 0.0044831644 0.0069793851
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3 H -0.0000000000 -0.0044831644 0.0069793851
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Value of the MolecularEnergy: -38.8764254410
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Gradient of the MolecularEnergy:
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value_accuracy = 8.829691e-09 (1.000000e-08) (computed)
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gradient_accuracy = 8.829691e-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: CH2
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 C [ 0.0000000000 0.0000000000 -0.1000000000]
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2 H [ -0.0000000000 0.8600000000 0.6000000000]
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3 H [ -0.0000000000 -0.8600000000 0.6000000000]
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12.00000 1.00783 1.00783
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STRE s1 1.10887 1 2 C-H
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STRE s2 1.10887 1 3 C-H
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BEND b1 101.71203 2 1 3 H-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 -0.126107 3.604588 2.512608 0.008911
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2 H 0.063054 0.936946
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3 H 0.063054 0.936946
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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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The following keywords in "basis1_ch2scf631ppgsc2v.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: 0.05 0.05
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one electron gradient: 0.00 0.01
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overlap gradient: 0.01 0.00
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two electron gradient: 0.04 0.04
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contribution: 0.02 0.03
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start thread: 0.02 0.03
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stop thread: 0.00 0.00
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start thread: 0.04 0.04
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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: 0.00 0.00
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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 18:46:15 2005