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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 06:37:35 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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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 /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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Maximum orthogonalization residual = 1.9104
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Minimum orthogonalization residual = 0.344888
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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 = 9.1571164588
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iter 1 energy = -74.6468200575 delta = 7.47315e-01
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iter 2 energy = -74.9176265779 delta = 1.87087e-01
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iter 3 energy = -74.9557846376 delta = 8.27062e-02
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iter 4 energy = -74.9602947172 delta = 3.46353e-02
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iter 5 energy = -74.9606660586 delta = 1.05354e-02
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iter 6 energy = -74.9607011362 delta = 3.50014e-03
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iter 7 energy = -74.9607024386 delta = 6.78915e-04
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iter 8 energy = -74.9607024810 delta = 1.19965e-04
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iter 9 energy = -74.9607024826 delta = 2.31818e-05
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iter 10 energy = -74.9607024827 delta = 4.51906e-06
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total scf energy = -74.9607024827
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Projecting the guess density.
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The number of electrons in the guess density = 5
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 4.46641
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Minimum orthogonalization residual = 0.0188915
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The number of electrons in the projected density = 4.99569
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Projecting the guess density.
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The number of electrons in the guess density = 5
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The number of electrons in the projected density = 4.99569
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matrixkit = <ReplSCMatrixKit>
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filename = uscf_h2oupw916311gssc2v
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restart_file = uscf_h2oupw916311gssc2v.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 = 1.57922
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nuclear repulsion energy = 9.1571164588
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Total integration points = 4049
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Integrated electron density error = -0.000218405554
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iter 1 energy = -76.0596542398 delta = 9.87876e-02
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Total integration points = 4049
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Integrated electron density error = -0.000210608035
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iter 2 energy = -76.4086816906 delta = 4.19984e-02
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Total integration points = 11317
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Integrated electron density error = -0.000009036584
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iter 3 energy = -76.4146370816 delta = 7.24234e-03
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Total integration points = 11317
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Integrated electron density error = -0.000007288346
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iter 4 energy = -76.4166364607 delta = 3.11404e-03
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Total integration points = 24639
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Integrated electron density error = -0.000004379894
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iter 5 energy = -76.4170449434 delta = 8.22385e-04
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Total integration points = 24639
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Integrated electron density error = -0.000004382990
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iter 6 energy = -76.4170799894 delta = 2.97640e-04
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Total integration points = 46071
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Integrated electron density error = 0.000000540425
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iter 7 energy = -76.4170822350 delta = 7.56528e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000540365
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iter 8 energy = -76.4170823268 delta = 2.56388e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000540299
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iter 9 energy = -76.4170823451 delta = 1.09316e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000540277
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iter 10 energy = -76.4170823488 delta = 4.72954e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000540289
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iter 11 energy = -76.4170823613 delta = 2.08193e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000540290
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iter 12 energy = -76.4170823614 delta = 8.66602e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000540295
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iter 13 energy = -76.4170823614 delta = 3.73986e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000540295
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iter 14 energy = -76.4170823614 delta = 1.69038e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000540294
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iter 15 energy = -76.4170823614 delta = 7.46456e-08
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Total integration points = 46071
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Integrated electron density error = 0.000000540294
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iter 16 energy = -76.4170823614 delta = 3.24550e-08
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Total integration points = 46071
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Integrated electron density error = 0.000000540294
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iter 17 energy = -76.4170823614 delta = 1.40276e-08
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<S^2>exact = 0.000000
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total scf energy = -76.4170823614
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SCF::compute: gradient accuracy = 1.0000000e-06
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Initializing ShellExtent
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ave nsh/cell = 1.57922
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Total integration points = 46071
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Integrated electron density error = 0.000000540562
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1 O 0.0000000000 0.0000000010 -0.0204694357
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2 H 0.0006454380 -0.0000000005 0.0102347179
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3 H -0.0006454380 -0.0000000005 0.0102347179
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Value of the MolecularEnergy: -76.4170823614
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Gradient of the MolecularEnergy:
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Unrestricted Kohn-Sham (UKS) Parameters:
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value_accuracy = 6.294324e-09 (1.000000e-08) (computed)
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gradient_accuracy = 6.294324e-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: H2O
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 O [ 0.0000000000 0.0000000000 0.3693729440]
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2 H [ 0.7839758990 0.0000000000 -0.1846864720]
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3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
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15.99491 1.00783 1.00783
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STRE s1 0.96000 1 2 O-H
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STRE s2 0.96000 1 3 O-H
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BEND b1 109.50000 2 1 3 H-O-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 O -0.888367 3.740576 5.141340 0.006451
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2 H 0.444183 0.552769 0.003048
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3 H 0.444183 0.552769 0.003048
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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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Standard Density Functional: PW91
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Object of type PW91XFunctional
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Object of type PW91CFunctional
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RadialAngularIntegrator:
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Pruned fine grid employed
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compute gradient: 12.50 16.70
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one electron gradient: 0.03 0.03
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overlap gradient: 0.01 0.01
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two electron gradient: 12.46 16.66
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integrate: 12.02 16.21
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integrate: 39.52 57.71
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start thread: 0.19 0.20
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stop thread: 0.00 0.01
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start thread: 0.02 0.00
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stop thread: 0.01 0.00
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End Time: Sun Apr 7 06:38:51 2002