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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 06:19:02 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 = 1.94235
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Minimum orthogonalization residual = 0.275215
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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 = 6.0605491858
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iter 1 energy = -38.1820699187 delta = 5.64824e-01
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iter 2 energy = -38.4003011385 delta = 1.24674e-01
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iter 3 energy = -38.4180544451 delta = 4.28738e-02
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iter 4 energy = -38.4207818964 delta = 1.77645e-02
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iter 5 energy = -38.4210039537 delta = 4.15403e-03
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iter 6 energy = -38.4210309242 delta = 1.17802e-03
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iter 7 energy = -38.4210325834 delta = 2.78023e-04
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iter 8 energy = -38.4210326590 delta = 6.34829e-05
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iter 9 energy = -38.4210326633 delta = 1.34588e-05
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iter 10 energy = -38.4210326648 delta = 5.94892e-06
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iter 11 energy = -38.4210326652 delta = 3.49557e-06
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total scf energy = -38.4210326652
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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 = 4.53967
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Minimum orthogonalization residual = 0.0225907
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The number of electrons in the projected density = 4.99687
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Projecting the guess density.
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The number of electrons in the guess density = 3
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The number of electrons in the projected density = 2.99893
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matrixkit = <ReplSCMatrixKit>
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filename = uscf_ch2uhfg966311gssc2v
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restart_file = uscf_ch2uhfg966311gssc2v.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 = 1.85464
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nuclear repulsion energy = 6.0605491858
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Total integration points = 4049
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Integrated electron density error = -0.000032523730
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iter 1 energy = -38.8287786608 delta = 7.15245e-02
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Total integration points = 4049
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Integrated electron density error = -0.000032056038
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iter 2 energy = -38.9059558755 delta = 1.85566e-02
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Total integration points = 11317
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Integrated electron density error = -0.000001153903
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iter 3 energy = -38.9104085398 delta = 4.50982e-03
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Total integration points = 11317
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Integrated electron density error = -0.000001326541
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iter 4 energy = -38.9110319978 delta = 1.61682e-03
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Total integration points = 24639
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Integrated electron density error = -0.000000429893
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iter 5 energy = -38.9111473685 delta = 5.26342e-04
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Total integration points = 24639
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Integrated electron density error = -0.000000434203
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iter 6 energy = -38.9111694962 delta = 2.10658e-04
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Total integration points = 46071
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Integrated electron density error = 0.000000001509
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iter 7 energy = -38.9111719607 delta = 7.19064e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000001336
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iter 8 energy = -38.9111729162 delta = 3.63668e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000001376
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iter 9 energy = -38.9111731119 delta = 1.59786e-05
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Total integration points = 46071
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Integrated electron density error = 0.000000001426
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iter 10 energy = -38.9111731482 delta = 6.91777e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000001458
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iter 11 energy = -38.9111732311 delta = 3.26121e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000001473
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iter 12 energy = -38.9111732322 delta = 1.31197e-06
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Total integration points = 46071
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Integrated electron density error = 0.000000001478
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iter 13 energy = -38.9111732325 delta = 5.85443e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000001475
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iter 14 energy = -38.9111732325 delta = 2.62007e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000001475
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iter 15 energy = -38.9111732325 delta = 1.03440e-07
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Total integration points = 46071
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Integrated electron density error = 0.000000001475
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iter 16 energy = -38.9111732325 delta = 3.81873e-08
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Total integration points = 46071
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Integrated electron density error = 0.000000001475
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iter 17 energy = -38.9111732325 delta = 1.20061e-08
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<S^2>exact = 2.000000
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total scf energy = -38.9111732325
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SCF::compute: gradient accuracy = 1.0000000e-06
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Initializing ShellExtent
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ave nsh/cell = 1.85464
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Total integration points = 46071
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Integrated electron density error = 0.000000001564
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1 C 0.0000000001 0.0000000001 -0.0409751361
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2 H -0.0000000000 -0.0231852876 0.0204875685
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3 H -0.0000000001 0.0231852875 0.0204875676
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Value of the MolecularEnergy: -38.9111732325
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Gradient of the MolecularEnergy:
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Unrestricted Kohn-Sham (UKS) Parameters:
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value_accuracy = 4.711841e-09 (1.000000e-08) (computed)
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gradient_accuracy = 4.711841e-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: CH2
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 C [ 0.0000000000 0.0000000000 -0.1000000000]
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2 H [ -0.0000000000 0.8570000000 0.5960000000]
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3 H [ -0.0000000000 -0.8570000000 0.5960000000]
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12.00000 1.00783 1.00783
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STRE s1 1.10402 1 2 C-H
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STRE s2 1.10402 1 3 C-H
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BEND b1 101.83746 2 1 3 H-C-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 C -0.149910 3.280043 2.865991 0.003876
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2 H 0.074955 0.924159 0.000886
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3 H 0.074955 0.924159 0.000886
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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: HFG96
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Object of type G96XFunctional
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RadialAngularIntegrator:
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Pruned fine grid employed
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compute gradient: 11.81 14.58
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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: 11.77 14.54
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integrate: 11.30 14.04
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integrate: 25.94 40.33
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start thread: 0.16 0.19
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stop thread: 0.00 0.02
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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 06:19:59 2002