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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 14:13:41 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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n(orthog SO): 11 2 5 6
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WARNING: 12 basis functions discarded.
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Maximum orthogonalization residual = 6.22505
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Minimum orthogonalization residual = 0.324953
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The number of electrons in the projected density = 7.96957
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matrixkit = <ReplSCMatrixKit>
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filename = orthog_ch2zapt2v2006311ppgssc2vt1can
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restart_file = orthog_ch2zapt2v2006311ppgssc2vt1can.ckpt
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Just entered OPT2 program (opt2_v2)
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Distribution of basis functions between nodes:
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nproc nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
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Memory available per node: 32000000 Bytes
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Total memory used per node: 76396 Bytes
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Memory required for one pass: 76396 Bytes
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Minimum memory required: 34828 Bytes
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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 = -38.7409371870 delta = 5.40488e-02
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iter 2 energy = -38.7909104393 delta = 7.62952e-03
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iter 3 energy = -38.7950663074 delta = 1.66284e-03
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iter 4 energy = -38.7954882302 delta = 5.98436e-04
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iter 5 energy = -38.7955261087 delta = 2.13149e-04
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iter 6 energy = -38.7955273445 delta = 3.66655e-05
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iter 7 energy = -38.7955274642 delta = 1.03546e-05
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iter 8 energy = -38.7955274740 delta = 2.69715e-06
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iter 9 energy = -38.7955274753 delta = 9.54387e-07
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iter 10 energy = -38.7955274753 delta = 2.48648e-07
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iter 11 energy = -38.7955274753 delta = 8.91209e-08
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iter 12 energy = -38.7955274753 delta = 4.58670e-08
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iter 13 energy = -38.7955274753 delta = 1.70783e-08
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HOMO is 1 B1 = -0.121904
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LUMO is 4 A1 = 0.108669
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total scf energy = -38.7955274753
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Number of shell quartets for which AO integrals would
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have been computed without bounds checking: 36992
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Number of shell quartets for which AO integrals
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ROHF energy [au]: -38.795527475323
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OPT1 energy [au]: -38.894144948962
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OPT2 second order correction [au]: -0.092522513425
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OPT2 energy [au]: -38.888049988748
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ZAPT2 correlation energy [au]: -0.091165055951
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ZAPT2 energy [au]: -38.886692531273
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Value of the MolecularEnergy: -38.8866925313
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value_accuracy = 2.811814e-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 Coordinates:
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IntMolecularCoor Parameters:
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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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Reference Wavefunction:
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value_accuracy = 2.811814e-09 (1.000000e-08) (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: 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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density_reset_frequency = 10
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level_shift = 0.250000
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4. quart. tr.: 0.00 0.00
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2. quart. tr.: 0.01 0.04
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3. quart. tr.: 0.00 0.01
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1. quart. tr.: 0.18 0.14
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bzerofast trans_int1: 0.00 0.01
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bzerofast trans_int2: 0.00 0.00
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compute ecorr: 0.00 0.00
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global sum mo_int_do_so_vir: 0.00 0.00
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global sum socc_sum: 0.00 0.00
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global sum trans_int4: 0.00 0.00
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start thread: 0.28 0.28
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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: Sat Apr 6 14:13:43 2002