| 1 |
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| 2 | MPQC: Massively Parallel Quantum Chemistry
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| 3 | Version 2.1.0-alpha-gcc3
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| 4 |
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| 5 | Machine: i686-pc-linux-gnu
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| 6 | User: cljanss@aros.ca.sandia.gov
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| 7 | Start Time: Sat Apr 6 13:34:04 2002
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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 = 2).
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| 11 | Using ProcMemoryGrp for distributed shared memory.
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| 12 | Total number of processors = 2
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| 13 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
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| 14 |
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| 15 | IntCoorGen: generated 3 coordinates.
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| 16 | Forming optimization coordinates:
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| 17 | SymmMolecularCoor::form_variable_coordinates()
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| 18 | expected 3 coordinates
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| 19 | found 2 variable coordinates
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| 20 | found 0 constant coordinates
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| 21 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
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| 22 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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| 23 |
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| 24 | CLSCF::init: total charge = 0
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| 25 |
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| 26 | Starting from core Hamiltonian guess
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| 27 |
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| 28 | Using symmetric orthogonalization.
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| 29 | n(SO): 4 0 2 1
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| 30 | Maximum orthogonalization residual = 1.9104
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| 31 | Minimum orthogonalization residual = 0.344888
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| 32 | docc = [ 3 0 1 1 ]
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| 33 | nbasis = 7
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| 34 |
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| 35 | CLSCF::init: total charge = 0
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| 36 |
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| 37 | Projecting guess wavefunction into the present basis set
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| 38 |
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| 39 | SCF::compute: energy accuracy = 1.0000000e-06
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| 40 |
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| 41 | integral intermediate storage = 31876 bytes
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| 42 | integral cache = 31967676 bytes
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| 43 | nuclear repulsion energy = 9.1571164588
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| 44 |
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| 45 | 565 integrals
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| 46 | iter 1 energy = -74.6468200575 delta = 7.47315e-01
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| 47 | 565 integrals
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| 48 | iter 2 energy = -74.9403205745 delta = 2.28186e-01
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| 49 | 565 integrals
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| 50 | iter 3 energy = -74.9595588694 delta = 6.73664e-02
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| 51 | 565 integrals
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| 52 | iter 4 energy = -74.9606496999 delta = 1.99313e-02
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| 53 | 565 integrals
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| 54 | iter 5 energy = -74.9607021286 delta = 4.63824e-03
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| 55 | 565 integrals
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| 56 | iter 6 energy = -74.9607024815 delta = 3.51696e-04
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| 57 | 565 integrals
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| 58 | iter 7 energy = -74.9607024827 delta = 2.28520e-05
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| 59 |
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| 60 | HOMO is 1 B2 = -0.386942
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| 61 | LUMO is 4 A1 = 0.592900
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| 62 |
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| 63 | total scf energy = -74.9607024827
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| 64 |
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| 65 | Projecting the guess density.
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| 66 |
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| 67 | The number of electrons in the guess density = 10
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| 68 | Using symmetric orthogonalization.
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| 69 | n(SO): 14 2 9 5
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| 70 | Maximum orthogonalization residual = 4.46641
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| 71 | Minimum orthogonalization residual = 0.0188915
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| 72 | The number of electrons in the projected density = 9.99139
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| 73 |
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| 74 | docc = [ 3 0 1 1 ]
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| 75 | nbasis = 30
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| 76 |
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| 77 | Molecular formula H2O
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| 78 |
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| 79 | MPQC options:
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| 80 | matrixkit = <ReplSCMatrixKit>
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| 81 | filename = h2o_mp2006311gssc2v
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| 82 | restart_file = h2o_mp2006311gssc2v.ckpt
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| 83 | restart = no
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| 84 | checkpoint = no
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| 85 | savestate = no
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| 86 | do_energy = yes
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| 87 | do_gradient = no
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| 88 | optimize = no
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| 89 | write_pdb = no
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| 90 | print_mole = yes
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| 91 | print_timings = yes
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| 92 |
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| 93 | Entered memgrp based MP2 routine
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| 94 | nproc = 1
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| 95 | Memory available per node: 32000000 Bytes
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| 96 | Static memory used per node: 9600 Bytes
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| 97 | Total memory used per node: 262000 Bytes
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| 98 | Memory required for one pass: 262000 Bytes
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| 99 | Minimum memory required: 69040 Bytes
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| 100 | Batch size: 5
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| 101 | npass rest nbasis nshell nfuncmax
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| 102 | 1 0 30 13 5
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| 103 | nocc nvir nfzc nfzv
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| 104 | 5 25 0 0
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| 105 |
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| 106 | SCF::compute: energy accuracy = 1.0000000e-08
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| 107 |
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| 108 | integral intermediate storage = 260598 bytes
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| 109 | integral cache = 31731962 bytes
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| 110 | nuclear repulsion energy = 9.1571164588
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| 111 |
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| 112 | 76100 integrals
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| 113 | iter 1 energy = -75.7283928106 delta = 9.87876e-02
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| 114 | 76172 integrals
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| 115 | iter 2 energy = -76.0314750633 delta = 3.60088e-02
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| 116 | 76171 integrals
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| 117 | iter 3 energy = -76.0437203774 delta = 6.51247e-03
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| 118 | 76172 integrals
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| 119 | iter 4 energy = -76.0452919297 delta = 2.49144e-03
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| 120 | 76171 integrals
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| 121 | iter 5 energy = -76.0456219495 delta = 9.39494e-04
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| 122 | 76171 integrals
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| 123 | iter 6 energy = -76.0456765838 delta = 5.90423e-04
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| 124 | 76172 integrals
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| 125 | iter 7 energy = -76.0456769438 delta = 3.85388e-05
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| 126 | 76172 integrals
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| 127 | iter 8 energy = -76.0456769852 delta = 1.27747e-05
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| 128 | 76171 integrals
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| 129 | iter 9 energy = -76.0456769889 delta = 4.03046e-06
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| 130 | 76172 integrals
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| 131 | iter 10 energy = -76.0456769891 delta = 9.71542e-07
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| 132 | 76171 integrals
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| 133 | iter 11 energy = -76.0456769891 delta = 1.56234e-07
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| 134 | 76172 integrals
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| 135 | iter 12 energy = -76.0456769891 delta = 3.13551e-08
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| 136 |
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| 137 | HOMO is 1 B2 = -0.497601
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| 138 | LUMO is 4 A1 = 0.150997
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| 139 |
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| 140 | total scf energy = -76.0456769891
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| 141 |
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| 142 | Memory used for integral intermediates: 260598 Bytes
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| 143 | Memory used for integral storage: 15748301 Bytes
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| 144 | Size of global distributed array: 180000 Bytes
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| 145 | Beginning pass 1
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| 146 | Begin loop over shells (erep, 1.+2. q.t.)
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| 147 | working on shell pair ( 0 0), 2.2% complete
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| 148 | working on shell pair ( 3 2), 11.1% complete
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| 149 | working on shell pair ( 5 1), 20.0% complete
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| 150 | working on shell pair ( 6 3), 28.9% complete
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| 151 | working on shell pair ( 7 4), 37.8% complete
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| 152 | working on shell pair ( 8 4), 46.7% complete
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| 153 | working on shell pair ( 9 3), 55.6% complete
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| 154 | working on shell pair ( 10 1), 64.4% complete
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| 155 | working on shell pair ( 10 9), 73.3% complete
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| 156 | working on shell pair ( 11 6), 82.2% complete
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| 157 | working on shell pair ( 12 2), 91.1% complete
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| 158 | working on shell pair ( 12 10), 100.0% complete
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| 159 | End of loop over shells
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| 160 | Begin third q.t.
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| 161 | End of third q.t.
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| 162 | Begin fourth q.t.
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| 163 | End of fourth q.t.
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| 164 |
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| 165 | Largest first order coefficients (unique):
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| 166 | 1 -0.04510001 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
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| 167 | 2 -0.03742631 3 A1 3 A1 -> 6 A1 6 A1 (+-+-)
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| 168 | 3 0.03122608 1 B2 3 A1 -> 2 B2 6 A1 (+-+-)
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| 169 | 4 -0.02685570 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
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| 170 | 5 0.02629418 1 B2 3 A1 -> 2 B2 6 A1 (++++)
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| 171 | 6 -0.02441203 1 B2 1 B1 -> 2 B2 4 B1 (+-+-)
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| 172 | 7 -0.02404366 1 B1 1 B1 -> 4 B1 4 B1 (+-+-)
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| 173 | 8 -0.02272080 1 B1 1 B1 -> 5 A1 5 A1 (+-+-)
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| 174 | 9 -0.02189394 3 A1 3 A1 -> 3 B1 3 B1 (+-+-)
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| 175 | 10 0.02150831 3 A1 1 B1 -> 6 A1 4 B1 (+-+-)
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| 176 |
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| 177 | RHF energy [au]: -76.045676989113
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| 178 | MP2 correlation energy [au]: -0.235997495452
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| 179 | MP2 energy [au]: -76.281674484565
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| 180 |
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| 181 | Value of the MolecularEnergy: -76.2816744846
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| 182 |
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| 183 | MBPT2:
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| 184 | Function Parameters:
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| 185 | value_accuracy = 9.362221e-07 (1.000000e-06) (computed)
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| 186 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 187 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 188 |
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| 189 | Molecular Coordinates:
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| 190 | IntMolecularCoor Parameters:
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| 191 | update_bmat = no
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| 192 | scale_bonds = 1
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| 193 | scale_bends = 1
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| 194 | scale_tors = 1
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| 195 | scale_outs = 1
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| 196 | symmetry_tolerance = 1.000000e-05
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| 197 | simple_tolerance = 1.000000e-03
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| 198 | coordinate_tolerance = 1.000000e-07
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| 199 | have_fixed_values = 0
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| 200 | max_update_steps = 100
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| 201 | max_update_disp = 0.500000
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| 202 | have_fixed_values = 0
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| 203 |
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| 204 | Molecular formula: H2O
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| 205 | molecule<Molecule>: (
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| 206 | symmetry = c2v
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| 207 | unit = "angstrom"
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| 208 | { n atoms geometry }={
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| 209 | 1 O [ 0.0000000000 0.0000000000 0.3693729440]
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| 210 | 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
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| 211 | 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
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| 212 | }
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| 213 | )
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| 214 | Atomic Masses:
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| 215 | 15.99491 1.00783 1.00783
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| 216 |
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| 217 | Bonds:
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| 218 | STRE s1 0.96000 1 2 O-H
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| 219 | STRE s2 0.96000 1 3 O-H
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| 220 | Bends:
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| 221 | BEND b1 109.50000 2 1 3 H-O-H
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| 222 |
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| 223 | SymmMolecularCoor Parameters:
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| 224 | change_coordinates = no
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| 225 | transform_hessian = yes
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| 226 | max_kappa2 = 10.000000
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| 227 |
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| 228 | GaussianBasisSet:
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| 229 | nbasis = 30
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| 230 | nshell = 13
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| 231 | nprim = 24
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| 232 | name = "6-311G**"
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| 233 | Reference Wavefunction:
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| 234 | Function Parameters:
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| 235 | value_accuracy = 9.362221e-09 (1.000000e-08) (computed)
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| 236 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 237 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 238 |
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| 239 | Molecule:
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| 240 | Molecular formula: H2O
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| 241 | molecule<Molecule>: (
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| 242 | symmetry = c2v
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| 243 | unit = "angstrom"
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| 244 | { n atoms geometry }={
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| 245 | 1 O [ 0.0000000000 0.0000000000 0.3693729440]
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| 246 | 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
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| 247 | 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
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| 248 | }
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| 249 | )
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| 250 | Atomic Masses:
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| 251 | 15.99491 1.00783 1.00783
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| 252 |
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| 253 | GaussianBasisSet:
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| 254 | nbasis = 30
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| 255 | nshell = 13
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| 256 | nprim = 24
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| 257 | name = "6-311G**"
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| 258 | SCF Parameters:
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| 259 | maxiter = 40
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| 260 | density_reset_frequency = 10
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| 261 | level_shift = 0.000000
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| 262 |
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| 263 | CLSCF Parameters:
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| 264 | charge = 0
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| 265 | ndocc = 5
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| 266 | docc = [ 3 0 1 1 ]
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| 267 |
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| 268 |
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| 269 | The following keywords in "h2o_mp2006311gssc2v.in" were ignored:
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| 270 | mpqc:mole:reference:guess_wavefunction:multiplicity
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| 271 | mpqc:mole:reference:multiplicity
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| 272 |
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| 273 | CPU Wall
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| 274 | mpqc: 0.76 0.76
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| 275 | calc: 0.54 0.54
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| 276 | mp2-mem: 0.54 0.54
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| 277 | mp2 passes: 0.20 0.20
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| 278 | 3. q.t.: 0.01 0.01
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| 279 | 4. q.t.: 0.00 0.00
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| 280 | compute ecorr: 0.00 0.00
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| 281 | divide (ia|jb)'s: 0.00 0.00
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| 282 | erep+1.qt+2.qt: 0.19 0.18
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| 283 | vector: 0.31 0.31
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| 284 | density: 0.00 0.00
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| 285 | evals: 0.01 0.01
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| 286 | extrap: 0.02 0.02
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| 287 | fock: 0.25 0.25
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| 288 | accum: 0.00 0.00
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| 289 | ao_gmat: 0.13 0.14
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| 290 | start thread: 0.13 0.13
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| 291 | stop thread: 0.00 0.01
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| 292 | init pmax: 0.00 0.00
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| 293 | local data: 0.00 0.00
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| 294 | setup: 0.05 0.05
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| 295 | sum: 0.00 0.00
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| 296 | symm: 0.06 0.06
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| 297 | input: 0.22 0.22
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| 298 | vector: 0.04 0.04
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| 299 | density: 0.00 0.00
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| 300 | evals: 0.00 0.00
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| 301 | extrap: 0.00 0.01
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| 302 | fock: 0.02 0.02
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| 303 | accum: 0.00 0.00
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| 304 | ao_gmat: 0.00 0.01
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| 305 | start thread: 0.00 0.00
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| 306 | stop thread: 0.00 0.00
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| 307 | init pmax: 0.00 0.00
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| 308 | local data: 0.00 0.00
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| 309 | setup: 0.02 0.01
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| 310 | sum: 0.00 0.00
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| 311 | symm: 0.00 0.01
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| 312 |
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| 313 | End Time: Sat Apr 6 13:34:05 2002
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| 314 |
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