| 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 18:51:20 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 | HSOSSCF::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 1 1
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| 25 | Maximum orthogonalization residual = 1.63055
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| 26 | Minimum orthogonalization residual = 0.398251
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| 27 | docc = [ 2 0 1 1 ]
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| 28 | socc = [ 1 0 0 0 ]
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| 29 |
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| 30 | Molecular formula HO
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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_hsosscf
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| 35 | restart_file = ckpt_hsosscf.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 = yes
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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-08
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| 48 |
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| 49 | nuclear repulsion energy = 4.2334179920
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| 50 |
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| 51 | 510 integrals
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| 52 | iter 1 energy = -73.6979060135 delta = 8.39848e-01
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| 53 | 510 integrals
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| 54 | iter 2 energy = -74.1233026635 delta = 1.73142e-01
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| 55 | 510 integrals
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| 56 | iter 3 energy = -74.1412022418 delta = 4.32738e-02
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| 57 | 510 integrals
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| 58 | iter 4 energy = -74.1457333889 delta = 3.87065e-02
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| 59 | 510 integrals
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| 60 | iter 5 energy = -74.1457877224 delta = 6.72488e-03
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| 61 | 510 integrals
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| 62 | iter 6 energy = -74.1458062354 delta = 2.34209e-03
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| 63 | 510 integrals
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| 64 | iter 7 energy = -74.1458063484 delta = 1.34780e-04
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| 65 | 510 integrals
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| 66 | iter 8 energy = -74.1458063599 delta = 8.11183e-05
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| 67 | 510 integrals
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| 68 | iter 9 energy = -74.1458063601 delta = 8.20546e-06
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| 69 | 510 integrals
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| 70 | iter 10 energy = -74.1458063601 delta = 1.06641e-06
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| 71 | 510 integrals
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| 72 | iter 11 energy = -74.1458063601 delta = 8.79092e-08
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| 73 | 510 integrals
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| 74 | iter 12 energy = -74.1458063601 delta = 1.23255e-08
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| 75 |
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| 76 | HOMO is 3 A1 = -0.237839
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| 77 | LUMO is 4 A1 = 0.660770
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| 78 |
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| 79 | total scf energy = -74.1458063601
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| 80 |
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| 81 | SCF::compute: gradient accuracy = 1.0000000e-06
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| 82 |
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| 83 | Total Gradient:
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| 84 | 1 O 0.0000000000 0.0000000000 0.0220594896
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| 85 | 2 H 0.0000000000 0.0000000000 -0.0220594896
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| 86 | Value of the MolecularEnergy: -74.1458063601
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| 87 |
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| 88 |
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| 89 | Gradient of the MolecularEnergy:
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| 90 | 1 0.0000000000
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| 91 | 2 0.0000000000
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| 92 | 3 0.0220594896
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| 93 | 4 0.0000000000
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| 94 | 5 0.0000000000
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| 95 | 6 -0.0220594896
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| 96 |
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| 97 | Function Parameters:
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| 98 | value_accuracy = 8.790490e-10 (1.000000e-08) (computed)
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| 99 | gradient_accuracy = 8.790490e-08 (1.000000e-06) (computed)
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| 100 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 101 |
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| 102 | Molecule:
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| 103 | Molecular formula: HO
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| 104 | molecule<Molecule>: (
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| 105 | symmetry = c2v
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| 106 | unit = "angstrom"
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| 107 | { n atoms geometry }={
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| 108 | 1 O [ 0.0000000000 0.0000000000 0.0000000000]
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| 109 | 2 H [ 0.0000000000 0.0000000000 1.0000000000]
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| 110 | }
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| 111 | )
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| 112 | Atomic Masses:
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| 113 | 15.99491 1.00783
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| 114 |
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| 115 | GaussianBasisSet:
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| 116 | nbasis = 6
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| 117 | nshell = 3
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| 118 | nprim = 9
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| 119 | name = "STO-3G"
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| 120 | SCF Parameters:
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| 121 | maxiter = 100
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| 122 | density_reset_frequency = 10
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| 123 | level_shift = 0.250000
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| 124 |
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| 125 | HSOSSCF Parameters:
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| 126 | charge = 0.0000000000
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| 127 | ndocc = 4
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| 128 | nsocc = 1
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| 129 | docc = [ 2 0 1 1 ]
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| 130 | socc = [ 1 0 0 0 ]
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| 131 |
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| 132 | CPU Wall
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| 133 | mpqc: 0.10 0.13
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| 134 | calc: 0.06 0.09
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| 135 | compute gradient: 0.01 0.01
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| 136 | nuc rep: 0.00 0.00
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| 137 | one electron gradient: 0.01 0.00
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| 138 | overlap gradient: 0.00 0.00
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| 139 | two electron gradient: 0.00 0.00
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| 140 | vector: 0.05 0.08
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| 141 | density: 0.00 0.01
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| 142 | evals: 0.00 0.01
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| 143 | extrap: 0.00 0.01
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| 144 | fock: 0.03 0.03
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| 145 | start thread: 0.00 0.00
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| 146 | stop thread: 0.00 0.00
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| 147 | input: 0.04 0.04
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| 148 |
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| 149 | End Time: Sun Jan 9 18:51:20 2005
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| 150 |
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