| [0b990d] | 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 18:50:30 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 |
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| 18 | Restored <HSOSHF> from ckpt_0hsosscf.wfn
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| 19 |
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| 20 | Molecular formula HO
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| 21 |
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| 22 | MPQC options:
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| 23 | matrixkit = <ReplSCMatrixKit>
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| 24 | filename = ckpt_1hsosscf
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| 25 | restart_file = ckpt_0hsosscf.wfn
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| 26 | restart = yes
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| 27 | checkpoint = yes
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| 28 | savestate = yes
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| 29 | do_energy = yes
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| 30 | do_gradient = yes
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| 31 | optimize = no
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| 32 | write_pdb = no
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| 33 | print_mole = yes
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| 34 | print_timings = yes
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| 35 |
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| 36 | Value of the MolecularEnergy: -74.1458063601
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| 37 |
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| 38 |
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| 39 | SCF::compute: energy accuracy = 1.0000000e-08
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| 40 |
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| 41 | nuclear repulsion energy = 4.2334179920
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| 42 |
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| 43 | 510 integrals
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| 44 | iter 1 energy = -74.1458063601 delta = 8.86546e-01
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| 45 | 510 integrals
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| 46 | iter 2 energy = -74.1458063601 delta = 6.62968e-09
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| 47 |
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| 48 | HOMO is 3 A1 = -0.237839
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| 49 | LUMO is 4 A1 = 0.660770
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| 50 |
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| 51 | total scf energy = -74.1458063601
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| 52 |
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| 53 | SCF::compute: gradient accuracy = 1.0000000e-06
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| 54 |
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| 55 | Total Gradient:
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| 56 | 1 O 0.0000000000 0.0000000000 0.0220594870
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| 57 | 2 H 0.0000000000 0.0000000000 -0.0220594870
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| 58 |
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| 59 | Gradient of the MolecularEnergy:
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| 60 | 1 0.0000000000
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| 61 | 2 0.0000000000
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| 62 | 3 0.0220594870
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| 63 | 4 0.0000000000
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| 64 | 5 0.0000000000
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| 65 | 6 -0.0220594870
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| 66 |
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| 67 | Function Parameters:
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| 68 | value_accuracy = 4.451503e-09 (1.000000e-08) (computed)
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| 69 | gradient_accuracy = 4.451503e-07 (1.000000e-06) (computed)
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| 70 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 71 |
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| 72 | Molecule:
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| 73 | Molecular formula: HO
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| 74 | molecule<Molecule>: (
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| 75 | symmetry = c2v
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| 76 | unit = "angstrom"
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| 77 | { n atoms geometry }={
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| 78 | 1 O [ 0.0000000000 0.0000000000 0.0000000000]
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| 79 | 2 H [ 0.0000000000 0.0000000000 1.0000000000]
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| 80 | }
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| 81 | )
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| 82 | Atomic Masses:
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| 83 | 15.99491 1.00783
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| 84 |
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| 85 | GaussianBasisSet:
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| 86 | nbasis = 6
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| 87 | nshell = 3
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| 88 | nprim = 9
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| 89 | name = "STO-3G"
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| 90 | SCF Parameters:
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| 91 | maxiter = 100
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| 92 | density_reset_frequency = 10
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| 93 | level_shift = 0.250000
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| 94 |
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| 95 | HSOSSCF Parameters:
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| 96 | charge = 0.0000000000
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| 97 | ndocc = 4
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| 98 | nsocc = 1
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| 99 | docc = [ 2 0 1 1 ]
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| 100 | socc = [ 1 0 0 0 ]
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| 101 |
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| 102 | CPU Wall
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| 103 | mpqc: 0.04 0.05
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| 104 | calc: 0.01 0.03
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| 105 | compute gradient: 0.00 0.01
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| 106 | nuc rep: 0.00 0.00
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| 107 | one electron gradient: 0.00 0.00
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| 108 | overlap gradient: 0.00 0.00
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| 109 | two electron gradient: 0.00 0.00
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| 110 | vector: 0.01 0.02
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| 111 | density: 0.00 0.00
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| 112 | evals: 0.00 0.00
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| 113 | extrap: 0.00 0.00
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| 114 | fock: 0.01 0.01
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| 115 | start thread: 0.00 0.00
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| 116 | stop thread: 0.00 0.00
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| 117 | input: 0.03 0.03
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| 118 |
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| 119 | End Time: Sun Jan 9 18:50:30 2005
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| 120 |
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