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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 18:47:04 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/6-311g.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): 1 0 0 0 0 0 0 0
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Maximum orthogonalization residual = 1
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Minimum orthogonalization residual = 1
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docc = [ 1 0 0 0 0 0 0 0 ]
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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 = 585 bytes
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integral cache = 31999399 bytes
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nuclear repulsion energy = 0.0000000000
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iter 1 energy = -2.8077839575 delta = 2.00000e+00
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iter 2 energy = -2.8077839575 delta = 0.00000e+00
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HOMO is 1 Ag = -0.876036
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total scf energy = -2.8077839575
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Projecting the guess density.
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The number of electrons in the guess density = 2
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Using symmetric orthogonalization.
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n(basis): 3 0 0 0 0 0 0 0
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Maximum orthogonalization residual = 2.19085
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Minimum orthogonalization residual = 0.135706
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The number of electrons in the projected density = 1.99905
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docc = [ 1 0 0 0 0 0 0 0 ]
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matrixkit = <ReplSCMatrixKit>
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filename = basis1_hescf6311gd2h
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restart_file = basis1_hescf6311gd2h.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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integral intermediate storage = 1502 bytes
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integral cache = 31998402 bytes
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nuclear repulsion energy = 0.0000000000
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iter 1 energy = -2.8457545724 delta = 3.50858e-01
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iter 2 energy = -2.8596102994 delta = 8.50072e-02
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iter 3 energy = -2.8598948639 delta = 1.41711e-02
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iter 4 energy = -2.8598954241 delta = 6.34882e-04
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iter 5 energy = -2.8598954246 delta = 1.82596e-05
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iter 6 energy = -2.8598954246 delta = 1.08648e-08
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HOMO is 1 Ag = -0.916871
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LUMO is 2 Ag = 0.829434
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total scf energy = -2.8598954246
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 He 0.0000000000 0.0000000000 0.0000000000
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Value of the MolecularEnergy: -2.8598954246
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Gradient of the MolecularEnergy:
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value_accuracy = 4.498540e-13 (1.000000e-08) (computed)
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gradient_accuracy = 4.498540e-11 (1.000000e-06) (computed)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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Molecular formula: He
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 He [ 0.0000000000 0.0000000000 0.0000000000]
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Natural Population Analysis:
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1 He 0.000000 2.000000
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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 = [ 1 0 0 0 0 0 0 0 ]
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The following keywords in "basis1_hescf6311gd2h.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: 0.00 0.00
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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: 0.00 0.00
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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 18:47:04 2005