| 1 |
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| 2 | MPQC: Massively Parallel Quantum Chemistry
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| 3 | Version 2.3.0-alpha
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| 4 |
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| 5 | Machine: i686-pc-linux-gnu
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| 6 | User: cljanss@n65
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| 7 | Start Time: Sun Jan 9 18:48:34 2005
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| 8 |
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| 9 | Using ProcMessageGrp for message passing (number of nodes = 1).
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| 10 | Using PthreadThreadGrp for threading (number of threads = 1).
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| 11 | Using ProcMemoryGrp for distributed shared memory.
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| 12 | Total number of processors = 1
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| 13 |
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| 14 | Using IntegralV3 by default for molecular integrals evaluation
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| 15 |
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| 16 | Reading file /home/cljanss/src/SC/lib/atominfo.kv.
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| 17 | Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
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| 18 |
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| 19 | CLSCF::init: total charge = 0
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| 20 |
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| 21 | Starting from core Hamiltonian guess
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| 22 |
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| 23 | Using symmetric orthogonalization.
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| 24 | n(basis): 4 0 2 1
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| 25 | Maximum orthogonalization residual = 1.9104
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| 26 | Minimum orthogonalization residual = 0.344888
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| 27 | docc = [ 3 0 1 1 ]
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| 28 | nbasis = 7
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| 29 |
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| 30 | Molecular formula H2O
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| 31 |
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| 32 | MPQC options:
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| 33 | matrixkit = <ReplSCMatrixKit>
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| 34 | filename = ckpt_0clksspz81
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| 35 | restart_file = ckpt_0clksspz81.ckpt
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| 36 | restart = no
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| 37 | checkpoint = yes
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| 38 | savestate = yes
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| 39 | do_energy = yes
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| 40 | do_gradient = no
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| 41 | optimize = no
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| 42 | write_pdb = no
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| 43 | print_mole = yes
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| 44 | print_timings = yes
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| 45 |
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| 46 |
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| 47 | SCF::compute: energy accuracy = 1.0000000e-06
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| 48 |
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| 49 | integral intermediate storage = 15938 bytes
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| 50 | integral cache = 15983614 bytes
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| 51 | nuclear repulsion energy = 9.1571164826
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| 52 |
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| 53 | 565 integrals
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| 54 | Total integration points = 4049
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| 55 | Integrated electron density error = 0.000227722444
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| 56 | iter 1 energy = -74.4537481466 delta = 7.47315e-01
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| 57 | 565 integrals
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| 58 | Total integration points = 4049
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| 59 | Integrated electron density error = 0.000097395432
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| 60 | iter 2 energy = -74.6087080903 delta = 4.51376e-01
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| 61 | 565 integrals
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| 62 | Total integration points = 4049
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| 63 | Integrated electron density error = 0.000141973053
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| 64 | iter 3 energy = -74.7194155779 delta = 1.92572e-01
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| 65 | 565 integrals
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| 66 | Total integration points = 11317
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| 67 | Integrated electron density error = 0.000020379752
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| 68 | iter 4 energy = -74.7248449631 delta = 3.27628e-02
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| 69 | 565 integrals
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| 70 | Total integration points = 24639
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| 71 | Integrated electron density error = -0.000000635675
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| 72 | iter 5 energy = -74.7248584149 delta = 1.74656e-03
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| 73 | 565 integrals
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| 74 | Total integration points = 46071
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| 75 | Integrated electron density error = 0.000001552878
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| 76 | iter 6 energy = -74.7248546924 delta = 6.07865e-05
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| 77 | 565 integrals
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| 78 | Total integration points = 46071
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| 79 | Integrated electron density error = 0.000001552870
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| 80 | iter 7 energy = -74.7248546924 delta = 1.46177e-06
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| 81 |
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| 82 | HOMO is 1 B2 = -0.053308
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| 83 | LUMO is 4 A1 = 0.308038
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| 84 |
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| 85 | total scf energy = -74.7248546924
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| 86 | Value of the MolecularEnergy: -74.7248546924
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| 87 |
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| 88 | Closed Shell Kohn-Sham (CLKS) Parameters:
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| 89 | Function Parameters:
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| 90 | value_accuracy = 2.283037e-07 (1.000000e-06) (computed)
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| 91 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 92 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 93 |
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| 94 | Molecule:
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| 95 | Molecular formula: H2O
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| 96 | molecule<Molecule>: (
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| 97 | symmetry = c2v
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| 98 | unit = "angstrom"
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| 99 | { n atoms geometry }={
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| 100 | 1 O [ 0.0000000000 0.0000000000 0.3693729400]
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| 101 | 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
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| 102 | 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
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| 103 | }
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| 104 | )
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| 105 | Atomic Masses:
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| 106 | 15.99491 1.00783 1.00783
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| 107 |
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| 108 | GaussianBasisSet:
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| 109 | nbasis = 7
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| 110 | nshell = 4
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| 111 | nprim = 12
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| 112 | name = "STO-3G"
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| 113 | SCF Parameters:
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| 114 | maxiter = 40
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| 115 | density_reset_frequency = 10
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| 116 | level_shift = 0.000000
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| 117 |
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| 118 | CLSCF Parameters:
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| 119 | charge = 0
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| 120 | ndocc = 5
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| 121 | docc = [ 3 0 1 1 ]
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| 122 |
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| 123 | Functional:
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| 124 | Standard Density Functional: SPZ81
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| 125 | Sum of Functionals:
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| 126 | +1.0000000000000000
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| 127 | Object of type SlaterXFunctional
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| 128 | +1.0000000000000000
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| 129 | Object of type PZ81LCFunctional
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| 130 | Integrator:
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| 131 | RadialAngularIntegrator:
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| 132 | Pruned fine grid employed
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| 133 | The following keywords in "ckpt_0clksspz81.in" were ignored:
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| 134 | mpqc:mole:reference
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| 135 |
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| 136 | CPU Wall
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| 137 | mpqc: 0.80 0.97
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| 138 | calc: 0.77 0.91
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| 139 | vector: 0.77 0.90
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| 140 | density: 0.00 0.00
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| 141 | evals: 0.00 0.00
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| 142 | extrap: 0.01 0.01
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| 143 | fock: 0.68 0.69
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| 144 | accum: 0.00 0.00
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| 145 | init pmax: 0.00 0.00
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| 146 | integrate: 0.66 0.67
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| 147 | local data: 0.00 0.00
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| 148 | setup: 0.00 0.00
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| 149 | start thread: 0.00 0.00
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| 150 | stop thread: 0.00 0.00
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| 151 | sum: 0.00 0.00
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| 152 | symm: 0.00 0.00
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| 153 | input: 0.03 0.05
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| 154 |
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| 155 | End Time: Sun Jan 9 18:48:35 2005
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| 156 |
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