| [0b990d] | 1 | Reading file /home/cljanss/src/SC/lib/atominfo.kv.
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| 2 |
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| 3 | MPQC: Massively Parallel Quantum Chemistry
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| 4 | Version 2.2.0-alpha
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| 5 |
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| 6 | Machine: i686-pc-linux-gnu
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| 7 | User: cljanss@aros.ca.sandia.gov
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| 8 | Start Time: Tue Aug 5 15:49:00 2003
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| 9 |
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| 10 | Using ProcMessageGrp for message passing (number of nodes = 1).
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| 11 | Using PthreadThreadGrp for threading (number of threads = 1).
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| 12 | Using ProcMemoryGrp for distributed shared memory.
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| 13 | Total number of processors = 1
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| 14 |
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| 15 | Using IntegralV3 by default for molecular integrals evaluation
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| 16 |
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| 17 | Reading file /home/cljanss/src/SC/lib/atominfo.kv.
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| 18 | Molecule: setting point group to c2v
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| 19 | Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
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| 20 | Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.
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| 21 |
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| 22 | CLSCF::init: total charge = 0
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| 23 |
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| 24 | Starting from core Hamiltonian guess
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| 25 |
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| 26 | Using symmetric orthogonalization.
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| 27 | n(basis): 8 0 2 4
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| 28 | Maximum orthogonalization residual = 3.55837
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| 29 | Minimum orthogonalization residual = 0.0548457
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| 30 | docc = [ 3 0 1 1 ]
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| 31 | nbasis = 14
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| 32 |
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| 33 | CLSCF::init: total charge = 0
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| 34 |
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| 35 | Projecting guess wavefunction into the present basis set
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| 36 |
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| 37 | SCF::compute: energy accuracy = 1.0000000e-06
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| 38 |
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| 39 | integral intermediate storage = 519368 bytes
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| 40 | integral cache = 7478952 bytes
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| 41 | nuclear repulsion energy = 9.2914265473
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| 42 |
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| 43 | 4284 integrals
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| 44 | iter 1 energy = -75.6893255510 delta = 2.35794e-01
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| 45 | 4284 integrals
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| 46 | iter 2 energy = -75.9959253056 delta = 5.94340e-02
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| 47 | 4284 integrals
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| 48 | iter 3 energy = -76.0084774960 delta = 1.43169e-02
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| 49 | 4284 integrals
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| 50 | iter 4 energy = -76.0094084571 delta = 5.74147e-03
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| 51 | 4284 integrals
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| 52 | iter 5 energy = -76.0095448253 delta = 1.47363e-03
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| 53 | 4284 integrals
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| 54 | iter 6 energy = -76.0095547336 delta = 5.71251e-04
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| 55 | 4284 integrals
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| 56 | iter 7 energy = -76.0095555406 delta = 1.91052e-04
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| 57 | 4284 integrals
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| 58 | iter 8 energy = -76.0095555569 delta = 3.02118e-05
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| 59 | 4284 integrals
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| 60 | iter 9 energy = -76.0095555575 delta = 5.37654e-06
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| 61 | 4284 integrals
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| 62 | iter 10 energy = -76.0095555576 delta = 1.52405e-06
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| 63 |
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| 64 | HOMO is 1 B1 = -0.506579
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| 65 | LUMO is 4 A1 = 0.221661
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| 66 |
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| 67 | total scf energy = -76.0095555576
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| 68 |
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| 69 | Projecting the guess density.
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| 70 |
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| 71 | The number of electrons in the guess density = 10
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| 72 | Using symmetric orthogonalization.
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| 73 | n(basis): 11 2 4 7
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| 74 | Maximum orthogonalization residual = 3.72313
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| 75 | Minimum orthogonalization residual = 0.0336016
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| 76 | The number of electrons in the projected density = 9.9926
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| 77 |
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| 78 | docc = [ 3 0 1 1 ]
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| 79 | nbasis = 24
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| 80 | MBPT2: auto-freezing 1 core orbitals
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| 81 | Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
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| 82 |
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| 83 | Molecular formula H2O
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| 84 |
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| 85 | MPQC options:
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| 86 | matrixkit = <ReplSCMatrixKit>
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| 87 | filename = input_mp2r12ah2o
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| 88 | restart_file = input_mp2r12ah2o.ckpt
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| 89 | restart = no
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| 90 | checkpoint = no
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| 91 | savestate = no
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| 92 | do_energy = yes
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| 93 | do_gradient = no
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| 94 | optimize = no
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| 95 | write_pdb = no
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| 96 | print_mole = yes
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| 97 | print_timings = yes
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| 98 |
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| 99 |
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| 100 | SCF::compute: energy accuracy = 1.0000000e-08
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| 101 |
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| 102 | integral intermediate storage = 1604320 bytes
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| 103 | integral cache = 6390880 bytes
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| 104 | nuclear repulsion energy = 9.2914265473
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| 105 |
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| 106 | 31972 integrals
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| 107 | iter 1 energy = -75.9885781400 delta = 1.63544e-01
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| 108 | 31972 integrals
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| 109 | iter 2 energy = -76.0262431855 delta = 1.19924e-02
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| 110 | 31972 integrals
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| 111 | iter 3 energy = -76.0269970274 delta = 2.00747e-03
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| 112 | 31972 integrals
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| 113 | iter 4 energy = -76.0270254917 delta = 4.21768e-04
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| 114 | 31972 integrals
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| 115 | iter 5 energy = -76.0270274173 delta = 9.91434e-05
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| 116 | 31972 integrals
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| 117 | iter 6 energy = -76.0270277067 delta = 4.44256e-05
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| 118 | 31972 integrals
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| 119 | iter 7 energy = -76.0270277113 delta = 6.15181e-06
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| 120 | 31972 integrals
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| 121 | iter 8 energy = -76.0270277116 delta = 1.77595e-06
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| 122 | 31972 integrals
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| 123 | iter 9 energy = -76.0270277116 delta = 2.20851e-07
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| 124 | 31972 integrals
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| 125 | iter 10 energy = -76.0270277116 delta = 3.68033e-08
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| 126 | 31972 integrals
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| 127 | iter 11 energy = -76.0270277116 delta = 1.31965e-08
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| 128 |
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| 129 | HOMO is 1 B1 = -0.493537
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| 130 | LUMO is 4 A1 = 0.187487
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| 131 |
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| 132 | total scf energy = -76.0270277116
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| 133 |
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| 134 | Entered SBS A intermediates evaluator
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| 135 | nproc = 1
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| 136 | Memory available per node: 8000000 Bytes
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| 137 | Static memory used per node: 1746496 Bytes
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| 138 | Total memory used per node: 2117440 Bytes
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| 139 | Memory required for one pass: 2117440 Bytes
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| 140 | Minimum memory required: 1839232 Bytes
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| 141 | Batch size: 4
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| 142 | npass rest nbasis nshell nfuncmax
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| 143 | 1 0 24 11 5
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| 144 | nocc nvir nfzc nfzv
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| 145 | 5 19 1 0
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| 146 | Memory used for integral storage: 1731520 Bytes
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| 147 | Size of global distributed array: 221184 Bytes
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| 148 | Will hold transformed integrals in memory
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| 149 | Beginning pass 1
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| 150 | Begin loop over shells (grt, 1.+2. q.t.)
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| 151 | working on shell pair ( 0 0), 1.5% complete
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| 152 | working on shell pair ( 3 0), 10.6% complete
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| 153 | working on shell pair ( 4 2), 19.7% complete
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| 154 | working on shell pair ( 5 3), 28.8% complete
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| 155 | working on shell pair ( 6 3), 37.9% complete
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| 156 | working on shell pair ( 7 2), 47.0% complete
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| 157 | working on shell pair ( 8 0), 56.1% complete
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| 158 | working on shell pair ( 8 6), 65.2% complete
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| 159 | working on shell pair ( 9 3), 74.2% complete
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| 160 | working on shell pair ( 9 9), 83.3% complete
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| 161 | working on shell pair ( 10 5), 92.4% complete
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| 162 | End of loop over shells
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| 163 | Begin third q.t.
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| 164 | End of third q.t.
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| 165 | Begin fourth q.t.
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| 166 | End of fourth q.t.
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| 167 |
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| 168 | Entered ABS A intermediates evaluator
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| 169 | nproc = 1
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| 170 | Memory available per node: 8000000 Bytes
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| 171 | Static memory used per node: 2633840 Bytes
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| 172 | Total memory used per node: 3012200 Bytes
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| 173 | Memory required for one pass: 3012200 Bytes
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| 174 | Minimum memory required: 2731400 Bytes
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| 175 | Batch size: 4
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| 176 | npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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| 177 | 1 0 24 11 5 92 31 7
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| 178 | nocc nvir nfzc nfzv
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| 179 | 5 19 1 0
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| 180 | Using canonical orthogonalization.
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| 181 | n(basis): 35 12 18 27
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| 182 | Maximum orthogonalization residual = 6.85353
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| 183 | Minimum orthogonalization residual = 0.000373953
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| 184 | Memory used for integral storage: 2544240 Bytes
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| 185 | Size of global distributed array: 235520 Bytes
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| 186 | Will hold transformed integrals in memory
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| 187 | Beginning pass 1
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| 188 | Begin loop over shells (grt, 1.+2. q.t.)
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| 189 | working on shell pair ( 0 0), 0.3% complete
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| 190 | working on shell pair ( 1 3), 10.3% complete
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| 191 | working on shell pair ( 2 6), 20.2% complete
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| 192 | working on shell pair ( 3 9), 30.2% complete
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| 193 | working on shell pair ( 4 12), 40.2% complete
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| 194 | working on shell pair ( 5 15), 50.1% complete
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| 195 | working on shell pair ( 6 18), 60.1% complete
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| 196 | working on shell pair ( 7 21), 70.1% complete
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| 197 | working on shell pair ( 8 24), 80.1% complete
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| 198 | working on shell pair ( 9 27), 90.0% complete
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| 199 | working on shell pair ( 10 30), 100.0% complete
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| 200 | End of loop over shells
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| 201 | Begin fourth q.t.
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| 202 | End of fourth q.t.
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| 203 |
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| 204 | Basis Set completeness diagnostics:
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| 205 | -Tr(V)/Tr(B) for alpha-alpha pairs: 0.082447
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| 206 | -Tr(V)/Tr(B) for alpha-beta pairs: 0.158348
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| 207 |
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| 208 | Alpha-alpha MBPT2-R12/A pair energies:
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| 209 | i j mp2(ij) r12(ij) mp2-r12(ij)
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| 210 | ----- ----- ------------ ------------ ------------
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| 211 | 2 1 -0.003944929 -0.000635330 -0.004580259
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| 212 | 3 1 -0.003704675 -0.000811230 -0.004515905
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| 213 | 3 2 -0.012560766 -0.001617760 -0.014178526
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| 214 | 4 1 -0.003911019 -0.001185825 -0.005096844
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| 215 | 4 2 -0.013246854 -0.001806721 -0.015053575
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| 216 | 4 3 -0.013195512 -0.002255539 -0.015451052
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| 217 |
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| 218 | Alpha-beta MBPT2-R12/A pair energies:
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| 219 | i j mp2(ij) r12(ij) mp2-r12(ij)
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| 220 | ----- ----- ------------ ------------ ------------
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| 221 | 1 1 -0.008950914 -0.003276598 -0.012227512
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| 222 | 1 2 -0.007119377 -0.003166928 -0.010286306
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| 223 | 1 3 -0.005583738 -0.003137682 -0.008721420
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| 224 | 1 4 -0.005471599 -0.003734644 -0.009206243
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| 225 | 2 1 -0.007119377 -0.003166928 -0.010286306
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| 226 | 2 2 -0.019568851 -0.003586703 -0.023155554
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| 227 | 2 3 -0.009446518 -0.001479796 -0.010926314
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| 228 | 2 4 -0.007801792 -0.002142239 -0.009944031
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| 229 | 3 1 -0.005583738 -0.003137682 -0.008721420
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| 230 | 3 2 -0.009446518 -0.001479796 -0.010926314
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| 231 | 3 3 -0.017350797 -0.005523902 -0.022874699
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| 232 | 3 4 -0.008302544 -0.002905660 -0.011208204
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| 233 | 4 1 -0.005471599 -0.003734644 -0.009206243
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| 234 | 4 2 -0.007801792 -0.002142239 -0.009944031
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| 235 | 4 3 -0.008302544 -0.002905660 -0.011208204
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| 236 | 4 4 -0.016919424 -0.006295581 -0.023215005
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| 237 |
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| 238 | RHF energy [au]: -76.027027711611
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| 239 | MP2 correlation energy [au]: -0.200804879000
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| 240 | (MBPT2)-R12/ A correlation energy [au]: -0.060129088666
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| 241 | MBPT2-R12/ A correlation energy [au]: -0.260933967666
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| 242 | MBPT2-R12/ A energy [au]: -76.287961679277
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| 243 |
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| 244 | Value of the MolecularEnergy: -76.2879616793
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| 245 |
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| 246 | MBPT2_R12:
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| 247 | Standard Approximation: A
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| 248 | Spin-adapted algorithm: false
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| 249 | Transformed Integrals file: /tmp/r12ints.dat
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| 250 |
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| 251 | Auxiliary Basis:
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| 252 | GaussianBasisSet:
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| 253 | nbasis = 92
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| 254 | nshell = 31
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| 255 | nprim = 44
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| 256 | name = "aug-cc-pVTZ"
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| 257 |
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| 258 | MBPT2:
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| 259 | Function Parameters:
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| 260 | value_accuracy = 1.694878e-07 (1.000000e-06) (computed)
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| 261 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 262 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 263 |
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| 264 | Molecule:
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| 265 | Molecular formula: H2O
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| 266 | molecule<Molecule>: (
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| 267 | symmetry = c2v
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| 268 | symmetry_frame = [
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| 269 | [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
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| 270 | [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
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| 271 | [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
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| 272 | unit = "angstrom"
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| 273 | { n atoms geometry }={
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| 274 | 1 O [ -0.0641272226 0.0000000000 0.0000000000]
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| 275 | 2 H [ 0.5088727774 -0.0000000000 0.7540000000]
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| 276 | 3 H [ 0.5088727774 -0.0000000000 -0.7540000000]
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| 277 | }
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| 278 | )
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| 279 | Atomic Masses:
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| 280 | 15.99491 1.00783 1.00783
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| 281 |
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| 282 | GaussianBasisSet:
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| 283 | nbasis = 24
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| 284 | nshell = 11
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| 285 | nprim = 24
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| 286 | name = "cc-pVDZ"
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| 287 | Reference Wavefunction:
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| 288 | Function Parameters:
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| 289 | value_accuracy = 1.694878e-09 (1.000000e-08) (computed)
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| 290 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 291 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 292 |
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| 293 | Molecule:
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| 294 | Molecular formula: H2O
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| 295 | molecule<Molecule>: (
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| 296 | symmetry = c2v
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| 297 | symmetry_frame = [
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| 298 | [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
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| 299 | [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
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| 300 | [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
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| 301 | unit = "angstrom"
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| 302 | { n atoms geometry }={
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| 303 | 1 O [ -0.0641272226 0.0000000000 0.0000000000]
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| 304 | 2 H [ 0.5088727774 -0.0000000000 0.7540000000]
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| 305 | 3 H [ 0.5088727774 -0.0000000000 -0.7540000000]
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| 306 | }
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| 307 | )
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| 308 | Atomic Masses:
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| 309 | 15.99491 1.00783 1.00783
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| 310 |
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| 311 | GaussianBasisSet:
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| 312 | nbasis = 24
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| 313 | nshell = 11
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| 314 | nprim = 24
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| 315 | name = "cc-pVDZ"
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| 316 | SCF Parameters:
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| 317 | maxiter = 40
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| 318 | density_reset_frequency = 10
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| 319 | savestate_iter = 0
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| 320 | savestate_frequency = 1
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| 321 | level_shift = 0.000000
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| 322 |
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| 323 | CLSCF Parameters:
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| 324 | charge = 0
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| 325 | ndocc = 5
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| 326 | docc = [ 3 0 1 1 ]
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| 327 |
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| 328 |
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| 329 | The following keywords in "input_mp2r12ah2o.in" were ignored:
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| 330 | mpqc:mole:total_charge
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| 331 |
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| 332 | CPU Wall
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| 333 | mpqc: 3.18 3.35
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| 334 | calc: 2.92 3.07
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| 335 | mp2-r12/a energy: 2.92 3.07
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| 336 | mp2-r12/a pair energies: 0.00 0.00
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| 337 | r12a-abs-mem: 1.49 1.52
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| 338 | mp2-r12/a passes: 1.45 1.48
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| 339 | 4. q.t.: 0.02 0.02
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| 340 | MO ints store: 0.00 0.00
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| 341 | grt+1.qt+2.qt: 1.43 1.45
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| 342 | mp2-r12a intermeds: 0.00 0.00
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| 343 | MO ints contraction: 0.00 0.00
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| 344 | MO ints retrieve: 0.00 0.00
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| 345 | r12a-sbs-mem: 0.38 0.39
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| 346 | mp2-r12/a passes: 0.37 0.38
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| 347 | 3. q.t.: 0.00 0.00
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| 348 | 4. q.t.: 0.00 0.00
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| 349 | MO ints store: 0.00 0.00
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| 350 | compute emp2: 0.00 0.00
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| 351 | grt+1.qt+2.qt: 0.37 0.37
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| 352 | mp2-r12a intermeds: 0.00 0.00
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| 353 | MO ints contraction: 0.00 0.00
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| 354 | MO ints retrieve: 0.00 0.00
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| 355 | vector: 1.05 1.16
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| 356 | density: 0.00 0.00
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| 357 | evals: 0.00 0.00
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| 358 | extrap: 0.01 0.01
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| 359 | fock: 1.03 1.14
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| 360 | accum: 0.00 0.00
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| 361 | ao_gmat: 0.99 1.00
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| 362 | start thread: 0.99 1.00
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| 363 | stop thread: 0.00 0.00
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| 364 | init pmax: 0.00 0.00
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| 365 | local data: 0.00 0.00
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| 366 | setup: 0.02 0.02
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| 367 | sum: 0.00 0.00
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| 368 | symm: 0.02 0.12
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| 369 | input: 0.26 0.27
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| 370 | vector: 0.16 0.17
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| 371 | density: 0.00 0.00
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| 372 | evals: 0.00 0.00
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| 373 | extrap: 0.01 0.02
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| 374 | fock: 0.14 0.15
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| 375 | accum: 0.00 0.00
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| 376 | ao_gmat: 0.13 0.12
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| 377 | start thread: 0.13 0.12
|
|---|
| 378 | stop thread: 0.00 0.00
|
|---|
| 379 | init pmax: 0.00 0.00
|
|---|
| 380 | local data: 0.00 0.00
|
|---|
| 381 | setup: 0.00 0.01
|
|---|
| 382 | sum: 0.00 0.00
|
|---|
| 383 | symm: 0.01 0.01
|
|---|
| 384 |
|
|---|
| 385 | End Time: Tue Aug 5 15:49:03 2003
|
|---|
| 386 |
|
|---|
