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MPQC: Massively Parallel Quantum Chemistry
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Version 2.1.0-alpha-gcc3
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Machine: i686-pc-linux-gnu
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User: cljanss@aros.ca.sandia.gov
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Start Time: Sun Apr 7 06:24:50 2002
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Using ProcMessageGrp for message passing (number of nodes = 1).
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Using PthreadThreadGrp for threading (number of threads = 2).
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Using ProcMemoryGrp for distributed shared memory.
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Total number of processors = 2
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
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WARNING: two unbound groups of atoms
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consider using extra_bonds input
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adding bond between 1 and 2
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IntCoorGen: generated 1 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 0 coordinates
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found 1 variable coordinates
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found 0 constant coordinates
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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USCF::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(SO): 1 0 0 0 0 1 0 0
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Maximum orthogonalization residual = 1
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Minimum orthogonalization residual = 1
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alpha = [ 1 0 0 0 0 1 0 0 ]
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beta = [ 0 0 0 0 0 0 0 0 ]
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USCF::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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nuclear repulsion energy = 0.0264588624
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iter 1 energy = -0.9331636991 delta = 8.16497e-01
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total scf energy = -0.9331636991
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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(SO): 4 0 1 1 0 4 1 1
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Maximum orthogonalization residual = 2.26144
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Minimum orthogonalization residual = 0.109211
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The number of electrons in the projected density = 1.99895
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Projecting the guess density.
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The number of electrons in the guess density = 0
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The number of electrons in the projected density = 0
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alpha = [ 1 0 0 0 0 1 0 0 ]
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beta = [ 0 0 0 0 0 0 0 0 ]
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matrixkit = <ReplSCMatrixKit>
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filename = uscf_dh2ubp866311gssd2h
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restart_file = uscf_dh2ubp866311gssd2h.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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Initializing ShellExtent
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ave nsh/cell = 0.724899
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nuclear repulsion energy = 0.0264588624
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Total integration points = 2686
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Integrated electron density error = -0.000003912326
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iter 1 energy = -0.9394097829 delta = 6.84658e-02
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Total integration points = 2686
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Integrated electron density error = -0.000008205603
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iter 2 energy = -0.9974673674 delta = 2.69778e-02
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Total integration points = 7430
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Integrated electron density error = -0.000000473231
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iter 3 energy = -0.9998436470 delta = 9.02802e-03
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Total integration points = 7430
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Integrated electron density error = -0.000000476361
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iter 4 energy = -1.0000216260 delta = 2.86546e-03
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Total integration points = 16162
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Integrated electron density error = 0.000001994339
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iter 5 energy = -1.0000408779 delta = 9.06292e-04
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Total integration points = 16162
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Integrated electron density error = 0.000002012288
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iter 6 energy = -1.0000429807 delta = 2.90820e-04
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Total integration points = 30362
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Integrated electron density error = -0.000000418061
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iter 7 energy = -1.0000429580 delta = 9.58546e-05
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Total integration points = 30362
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Integrated electron density error = -0.000000417723
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iter 8 energy = -1.0000429835 delta = 3.15718e-05
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Total integration points = 30362
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Integrated electron density error = -0.000000417393
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iter 9 energy = -1.0000429864 delta = 1.05227e-05
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Total integration points = 30362
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Integrated electron density error = -0.000000417353
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iter 10 energy = -1.0000429868 delta = 3.61244e-06
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Total integration points = 30362
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Integrated electron density error = -0.000000417362
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iter 11 energy = -1.0000429868 delta = 1.20566e-06
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Total integration points = 30362
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Integrated electron density error = -0.000000417364
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iter 12 energy = -1.0000429868 delta = 4.00804e-07
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Total integration points = 30362
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Integrated electron density error = -0.000000417364
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iter 13 energy = -1.0000429868 delta = 1.33406e-07
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Total integration points = 30362
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Integrated electron density error = -0.000000417363
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iter 14 energy = -1.0000429868 delta = 4.43891e-08
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Total integration points = 30362
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Integrated electron density error = -0.000000417363
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iter 15 energy = -1.0000429868 delta = 1.47772e-08
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<S^2>exact = 2.000000
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total scf energy = -1.0000429868
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SCF::compute: gradient accuracy = 1.0000000e-06
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Initializing ShellExtent
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ave nsh/cell = 0.724899
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Total integration points = 30362
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Integrated electron density error = -0.000000418529
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1 H 0.0000000000 0.0000000000 -0.0000000099
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2 H -0.0000000000 -0.0000000000 0.0000000099
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Value of the MolecularEnergy: -1.0000429868
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Gradient of the MolecularEnergy:
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Unrestricted Kohn-Sham (UKS) Parameters:
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value_accuracy = 4.919091e-09 (1.000000e-08) (computed)
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gradient_accuracy = 4.919091e-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: H2
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 H [ 0.0000000000 0.0000000000 10.0000000000]
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2 H [ 0.0000000000 0.0000000000 -10.0000000000]
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STRE s1 19.99999 1 2 H-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)
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1 H 0.000000 1.000000 -0.000000
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2 H 0.000000 1.000000 -0.000000
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density_reset_frequency = 10
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level_shift = 0.250000
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UnrestrictedSCF Parameters:
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charge = 0.0000000000
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alpha = [ 1 0 0 0 0 1 0 0 ]
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beta = [ 0 0 0 0 0 0 0 0 ]
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Standard Density Functional: BP86
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Object of type SlaterXFunctional
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Object of type Becke88XFunctional
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Object of type P86CFunctional
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Object of type PZ81LCFunctional
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RadialAngularIntegrator:
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Pruned fine grid employed
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compute gradient: 0.55 0.59
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one electron gradient: 0.01 0.01
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overlap gradient: 0.01 0.01
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two electron gradient: 0.53 0.58
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start thread: 0.00 0.01
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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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End Time: Sun Apr 7 06:24:54 2002