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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 18:37:25 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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Reading file /home/cljanss/src/SC/lib/basis/3-21g.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): 3 0 0 0 0 2 2 2
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Maximum orthogonalization residual = 1.42798
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Minimum orthogonalization residual = 0.585393
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docc = [ 3 0 0 0 0 2 2 2 ]
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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 = 12398 bytes
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integral cache = 31986882 bytes
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nuclear repulsion energy = 0.0000000000
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iter 1 energy = -521.2228808490 delta = 9.96897e-01
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iter 2 energy = -521.2228808490 delta = 3.54601e-16
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HOMO is 2 B2u = -0.495941
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total scf energy = -521.2228808490
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Projecting the guess density.
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The number of electrons in the guess density = 18
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Using symmetric orthogonalization.
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n(basis): 4 0 0 0 0 3 3 3
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Maximum orthogonalization residual = 2.08897
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Minimum orthogonalization residual = 0.147348
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The number of electrons in the projected density = 17.9179
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docc = [ 3 0 0 0 0 2 2 2 ]
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matrixkit = <ReplSCMatrixKit>
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filename = basis2_arscf321gd2h
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restart_file = basis2_arscf321gd2h.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 12410 bytes
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integral cache = 31986134 bytes
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nuclear repulsion energy = 0.0000000000
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iter 1 energy = -524.1518646622 delta = 6.01708e-01
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iter 2 energy = -524.3351112540 delta = 1.04375e-01
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iter 3 energy = -524.3426474853 delta = 2.63857e-02
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iter 4 energy = -524.3429534928 delta = 5.12474e-03
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iter 5 energy = -524.3429624620 delta = 9.77740e-04
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iter 6 energy = -524.3429624628 delta = 9.80845e-06
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iter 7 energy = -524.3429624628 delta = 1.85235e-07
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HOMO is 2 B1u = -0.588660
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LUMO is 4 Ag = 0.733864
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total scf energy = -524.3429624628
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 Ar 0.0000000000 0.0000000000 0.0000000000
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Value of the MolecularEnergy: -524.3429624628
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Gradient of the MolecularEnergy:
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value_accuracy = 9.789816e-10 (1.000000e-08) (computed)
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gradient_accuracy = 9.789816e-08 (1.000000e-06) (computed)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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Molecular formula: Ar
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 Ar [ 0.0000000000 0.0000000000 0.0000000000]
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Natural Population Analysis:
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n atom charge ne(S) ne(P)
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1 Ar 0.000000 6.000000 12.000000
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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 0 0 0 2 2 2 ]
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The following keywords in "basis2_arscf321gd2h.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: 0.01 0.01
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one electron gradient: 0.00 0.00
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overlap gradient: 0.00 0.00
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two electron gradient: 0.01 0.01
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contribution: 0.00 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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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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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 18:37:26 2005