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MPQC: Massively Parallel Quantum Chemistry
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Machine: x86_64-unknown-linux-gnu
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Start Time: Tue Feb 21 01:09:03 2006
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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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
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Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/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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Maximum orthogonalization residual = 1.9104
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Minimum orthogonalization residual = 0.344888
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The following keywords in "./ckpt_0clkskmlyp.in" were ignored:
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matrixkit = <ReplSCMatrixKit>
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filename = ./ckpt_0clkskmlyp
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restart_file = ./ckpt_0clkskmlyp.ckpt
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SCF::compute: energy accuracy = 1.0000000e-06
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nuclear repulsion energy = 9.1571164826
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integral intermediate storage = 16350 bytes
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integral cache = 15983202 bytes
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Beginning iterations. Basis is STO-3G.
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Total integration points = 4009
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Integrated electron density error = 0.000223581688
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iter 1 energy = -74.9023650493 delta = 7.47315e-01
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Total integration points = 4009
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Integrated electron density error = 0.000132726957
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iter 2 energy = -75.1787862363 delta = 2.79838e-01
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Total integration points = 11317
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Integrated electron density error = 0.000020984902
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iter 3 energy = -75.1908759586 delta = 5.02356e-02
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Total integration points = 11317
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Integrated electron density error = 0.000020565652
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iter 4 energy = -75.1919047248 delta = 1.79132e-02
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Total integration points = 24503
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Integrated electron density error = -0.000001906137
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iter 5 energy = -75.1919272121 delta = 2.94185e-03
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Total integration points = 24503
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Integrated electron density error = -0.000001911108
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iter 6 energy = -75.1919280847 delta = 6.56668e-04
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Total integration points = 46071
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Integrated electron density error = 0.000001552076
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iter 7 energy = -75.1919264055 delta = 4.06621e-06
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HOMO is 1 B2 = -0.272916
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LUMO is 4 A1 = 0.435364
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SCF::compute_vector() Temporary checkpoint file failed to delete.
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total scf energy = -75.1919264055
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Value of the MolecularEnergy: -75.1919264055
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Closed Shell Kohn-Sham (CLKS) Parameters:
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value_accuracy = 1.113805e-07 (1.000000e-06) (computed)
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gradient_accuracy = 0.000000e+00 (1.000000e-06)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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Molecular formula: H2O
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 O [ 0.0000000000 0.0000000000 0.3693729400]
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2 H [ 0.7839759000 0.0000000000 -0.1846864700]
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3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
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15.99491 1.00783 1.00783
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density_reset_frequency = 10
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level_shift = 0.000000
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Standard Density Functional: KMLYP
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+0.5570000000000001 Hartree-Fock Exchange
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Object of type SlaterXFunctional
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Object of type VWN1LCFunctional
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Object of type LYPCFunctional
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RadialAngularIntegrator:
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Pruned fine grid employed
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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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End Time: Tue Feb 21 01:09:04 2006