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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: Sat Apr 6 14:13:18 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/6-311PPgSS.kv.
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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HSOSSCF::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 = 1.93747
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Minimum orthogonalization residual = 0.278081
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HSOSSCF::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 = 6.0343091106
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iter 1 energy = -38.1792911553 delta = 5.65162e-01
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iter 2 energy = -38.4078199022 delta = 1.46736e-01
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iter 3 energy = -38.4163894310 delta = 3.57511e-02
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iter 4 energy = -38.4171436680 delta = 1.02895e-02
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iter 5 energy = -38.4172227781 delta = 4.43592e-03
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iter 6 energy = -38.4172297331 delta = 6.77638e-04
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iter 7 energy = -38.4172305911 delta = 2.36563e-04
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iter 8 energy = -38.4172306068 delta = 4.55043e-05
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iter 9 energy = -38.4172306082 delta = 1.17598e-05
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iter 10 energy = -38.4172306083 delta = 3.31045e-06
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HOMO is 1 B1 = 0.003456
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LUMO is 2 B2 = 0.699599
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total scf energy = -38.4172306083
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Projecting the guess density.
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The number of electrons in the guess density = 8
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Using canonical orthogonalization.
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Maximum orthogonalization residual = 6.22505
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Minimum orthogonalization residual = 0.00429792
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The number of electrons in the projected density = 7.99685
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matrixkit = <ReplSCMatrixKit>
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filename = orthog_ch2scf6311ppgssc2vt0can
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restart_file = orthog_ch2scf6311ppgssc2vt0can.ckpt
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SCF::compute: energy accuracy = 1.0000000e-08
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nuclear repulsion energy = 6.0343091106
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iter 1 energy = -38.8398822700 delta = 6.04468e-02
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iter 2 energy = -38.9066718860 delta = 1.37403e-02
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iter 3 energy = -38.9116810426 delta = 2.87260e-03
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iter 4 energy = -38.9123295344 delta = 9.20194e-04
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iter 5 energy = -38.9124918499 delta = 5.53707e-04
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iter 6 energy = -38.9125063157 delta = 2.09056e-04
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iter 7 energy = -38.9125071355 delta = 7.05150e-05
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iter 8 energy = -38.9125071952 delta = 2.51840e-05
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iter 9 energy = -38.9125072059 delta = 6.97317e-06
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iter 10 energy = -38.9125072071 delta = 3.40597e-06
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iter 11 energy = -38.9125072074 delta = 1.17635e-06
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iter 12 energy = -38.9125072075 delta = 6.35537e-07
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iter 13 energy = -38.9125072075 delta = 2.25244e-07
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iter 14 energy = -38.9125072075 delta = 6.03063e-08
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iter 15 energy = -38.9125072075 delta = 3.13348e-08
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HOMO is 1 B1 = -0.110722
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LUMO is 4 A1 = 0.046998
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total scf energy = -38.9125072075
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SCF::compute: gradient accuracy = 1.0000000e-06
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1 C 0.0000000000 -0.0000000000 -0.0732911893
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2 H -0.0000000000 -0.0081867386 0.0366455946
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3 H -0.0000000000 0.0081867386 0.0366455946
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Value of the MolecularEnergy: -38.9125072075
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Gradient of the MolecularEnergy:
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value_accuracy = 8.184632e-09 (1.000000e-08) (computed)
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gradient_accuracy = 8.184632e-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 0.8600000000 0.6000000000]
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3 H [ -0.0000000000 -0.8600000000 0.6000000000]
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12.00000 1.00783 1.00783
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STRE s1 1.10887 1 2 C-H
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STRE s2 1.10887 1 3 C-H
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BEND b1 101.71203 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 -0.139816 3.281385 2.852656 0.005775
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2 H 0.069908 0.928864 0.001228
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3 H 0.069908 0.928864 0.001228
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density_reset_frequency = 10
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level_shift = 0.250000
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charge = 0.0000000000
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compute gradient: 0.33 0.36
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one electron gradient: 0.04 0.04
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overlap gradient: 0.01 0.01
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two electron gradient: 0.28 0.31
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start thread: 0.28 0.31
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stop thread: 0.00 0.02
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start thread: 0.01 0.00
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stop thread: 0.00 0.00
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End Time: Sat Apr 6 14:13:19 2002