| 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 14:20:30 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 116 coordinates.
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| 16 | Forming optimization coordinates:
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| 17 | SymmMolecularCoor::form_variable_coordinates()
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| 18 | expected 42 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/sto-3g.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): 24 24
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| 30 | Maximum orthogonalization residual = 3.1974
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| 31 | Minimum orthogonalization residual = 0.16589
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| 32 | docc = [ 16 12 ]
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| 33 | nbasis = 48
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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 | Using symmetric orthogonalization.
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| 38 | n(SO): 24 24
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| 39 | Maximum orthogonalization residual = 3.1974
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| 40 | Minimum orthogonalization residual = 0.16589
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| 41 | Using guess wavefunction as starting vector
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| 42 |
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| 43 | SCF::compute: energy accuracy = 1.0000000e-06
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| 44 |
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| 45 | integral intermediate storage = 597256 bytes
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| 46 | integral cache = 31383928 bytes
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| 47 | nuclear repulsion energy = 370.7642087535
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| 48 |
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| 49 | 313056 integrals
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| 50 | iter 1 energy = -302.6043980693 delta = 2.33632e-01
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| 51 | 348194 integrals
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| 52 | iter 2 energy = -303.7280142656 delta = 5.44412e-02
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| 53 | 321760 integrals
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| 54 | iter 3 energy = -303.7785910722 delta = 1.61252e-02
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| 55 | 360260 integrals
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| 56 | iter 4 energy = -303.7806018524 delta = 4.35433e-03
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| 57 | 366056 integrals
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| 58 | iter 5 energy = -303.7806137937 delta = 3.46266e-04
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| 59 | 315346 integrals
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| 60 | iter 6 energy = -303.7806159155 delta = 3.90340e-05
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| 61 | 369862 integrals
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| 62 | iter 7 energy = -303.7806141568 delta = 4.48912e-06
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| 63 |
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| 64 | HOMO is 12 A" = -0.341422
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| 65 | LUMO is 17 A' = 0.482080
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| 66 |
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| 67 | total scf energy = -303.7806141568
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| 68 |
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| 69 | docc = [ 16 12 ]
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| 70 | nbasis = 48
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| 71 |
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| 72 | Molecular formula C8H8
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| 73 |
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| 74 | MPQC options:
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| 75 | matrixkit = <ReplSCMatrixKit>
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| 76 | filename = symm1_cubmp284sto3gcs
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| 77 | restart_file = symm1_cubmp284sto3gcs.ckpt
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| 78 | restart = no
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| 79 | checkpoint = no
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| 80 | savestate = no
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| 81 | do_energy = yes
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| 82 | do_gradient = yes
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| 83 | optimize = no
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| 84 | write_pdb = no
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| 85 | print_mole = yes
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| 86 | print_timings = yes
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| 87 |
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| 88 | Entered memgrp based MP2 routine
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| 89 | nproc = 1
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| 90 | Memory available per node: 32000000 Bytes
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| 91 | Static memory used per node: 48784 Bytes
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| 92 | Total memory used per node: 10629776 Bytes
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| 93 | Memory required for one pass: 10629776 Bytes
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| 94 | Minimum memory required: 583184 Bytes
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| 95 | Batch size: 20
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| 96 | npass rest nbasis nshell nfuncmax
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| 97 | 1 0 48 24 4
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| 98 | nocc nvir nfzc nfzv
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| 99 | 28 20 8 4
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| 100 |
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| 101 | SCF::compute: energy accuracy = 1.0000000e-08
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| 102 |
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| 103 | integral intermediate storage = 597256 bytes
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| 104 | integral cache = 31383928 bytes
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| 105 | nuclear repulsion energy = 370.7642087535
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| 106 |
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| 107 | 314144 integrals
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| 108 | iter 1 energy = -303.7848973616 delta = 2.42081e-01
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| 109 | 362640 integrals
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| 110 | iter 2 energy = -303.7804452139 delta = 1.10995e-03
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| 111 | 341932 integrals
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| 112 | iter 3 energy = -303.7805652012 delta = 4.91780e-04
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| 113 | 329938 integrals
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| 114 | iter 4 energy = -303.7805956110 delta = 2.13139e-04
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| 115 | 366442 integrals
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| 116 | iter 5 energy = -303.7806026703 delta = 1.08628e-04
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| 117 | 335350 integrals
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| 118 | iter 6 energy = -303.7806063856 delta = 5.16667e-05
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| 119 | 352214 integrals
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| 120 | iter 7 energy = -303.7806144430 delta = 2.47727e-04
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| 121 | 371072 integrals
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| 122 | iter 8 energy = -303.7806141568 delta = 6.03029e-07
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| 123 | 338978 integrals
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| 124 | iter 9 energy = -303.7806141557 delta = 3.00880e-07
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| 125 | 371578 integrals
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| 126 | iter 10 energy = -303.7806141568 delta = 4.42973e-08
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| 127 |
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| 128 | HOMO is 12 A" = -0.341422
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| 129 | LUMO is 17 A' = 0.482080
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| 130 |
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| 131 | total scf energy = -303.7806141568
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| 132 | NOTE: There are degenerate orbitals within an irrep. This will make
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| 133 | some diagnostics, such as the largest amplitude, nonunique.
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| 134 | NOTE: There are degenerate orbitals within an irrep. This will make
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| 135 | some diagnostics, such as the largest amplitude, nonunique.
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| 136 |
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| 137 | WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.134653 au
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| 138 |
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| 139 |
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| 140 | Memory used for integral intermediates: 1246184 Bytes
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| 141 | Memory used for integral storage: 10110804 Bytes
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| 142 | Size of global distributed array: 10321920 Bytes
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| 143 | Beginning pass 1
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| 144 | Begin loop over shells (erep, 1.+2. q.t.)
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| 145 | working on shell pair ( 0 0), 0.7% complete
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| 146 | working on shell pair ( 7 2), 10.7% complete
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| 147 | working on shell pair ( 10 5), 20.7% complete
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| 148 | working on shell pair ( 12 12), 30.7% complete
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| 149 | working on shell pair ( 15 0), 40.7% complete
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| 150 | working on shell pair ( 16 14), 50.7% complete
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| 151 | working on shell pair ( 18 9), 60.7% complete
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| 152 | working on shell pair ( 20 0), 70.7% complete
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| 153 | working on shell pair ( 21 9), 80.7% complete
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| 154 | working on shell pair ( 22 17), 90.7% complete
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| 155 | End of loop over shells
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| 156 | Begin third q.t.
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| 157 | End of third q.t.
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| 158 | Begin fourth q.t.
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| 159 | End of fourth q.t.
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| 160 | Begin third and fourth q.b.t.
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| 161 | working on shell pair ( 0 0), 0.7% complete
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| 162 | working on shell pair ( 7 2), 10.7% complete
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| 163 | working on shell pair ( 10 5), 20.7% complete
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| 164 | working on shell pair ( 12 12), 30.7% complete
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| 165 | working on shell pair ( 15 0), 40.7% complete
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| 166 | working on shell pair ( 16 14), 50.7% complete
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| 167 | working on shell pair ( 18 9), 60.7% complete
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| 168 | working on shell pair ( 20 0), 70.7% complete
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| 169 | working on shell pair ( 21 9), 80.7% complete
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| 170 | working on shell pair ( 22 17), 90.7% complete
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| 171 | End of third and fourth q.b.t.
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| 172 | Done with pass 1
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| 173 |
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| 174 | Largest first order coefficients (unique):
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| 175 | 1 -0.02938020 14 A' 14 A' -> 14 A" 14 A" (+-+-)
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| 176 | 2 -0.02938020 15 A' 15 A' -> 15 A" 15 A" (+-+-)
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| 177 | 3 -0.02148252 12 A' 12 A' -> 13 A" 13 A" (+-+-)
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| 178 | 4 -0.01870548 10 A" 10 A" -> 20 A" 20 A" (+-+-)
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| 179 | 5 -0.01813646 10 A" 10 A" -> 20 A' 20 A' (+-+-)
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| 180 | 6 0.01776838 10 A" 13 A' -> 20 A" 20 A' (+-+-)
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| 181 | 7 -0.01767432 13 A' 13 A' -> 17 A' 17 A' (+-+-)
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| 182 | 8 -0.01745672 13 A' 13 A' -> 20 A' 20 A' (+-+-)
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| 183 | 9 -0.01730949 10 A' 10 A' -> 21 A' 21 A' (+-+-)
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| 184 | 10 -0.01730949 11 A' 11 A' -> 22 A' 22 A' (+-+-)
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| 185 |
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| 186 | RHF energy [au]: -303.780614156842
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| 187 | MP2 correlation energy [au]: -0.288087024550
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| 188 | MP2 energy [au]: -304.068701181393
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| 189 |
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| 190 | D1(MP2) = 0.00662558
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| 191 | S2 matrix 1-norm = 0.00800053
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| 192 | S2 matrix inf-norm = 0.01131625
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| 193 | S2 diagnostic = 0.00196912
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| 194 |
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| 195 | Largest S2 values (unique determinants):
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| 196 | 1 0.00530442 9 A" -> 13 A"
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| 197 | 2 -0.00411092 10 A' -> 18 A'
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| 198 | 3 0.00411092 11 A' -> 17 A'
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| 199 | 4 0.00383754 9 A" -> 16 A"
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| 200 | 5 -0.00383751 10 A' -> 21 A'
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| 201 | 6 0.00383751 11 A' -> 22 A'
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| 202 | 7 0.00335219 10 A' -> 17 A'
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| 203 | 8 0.00335219 11 A' -> 18 A'
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| 204 | 9 -0.00227846 8 A' -> 23 A'
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| 205 | 10 -0.00226216 7 A" -> 18 A"
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| 206 |
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| 207 | D2(MP1) = 0.10126052
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| 208 |
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| 209 | CPHF: iter = 1 rms(P) = 0.0078864202 eps = 0.0000000100
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| 210 | CPHF: iter = 2 rms(P) = 0.0003893900 eps = 0.0000000100
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| 211 | CPHF: iter = 3 rms(P) = 0.0000206780 eps = 0.0000000100
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| 212 | CPHF: iter = 4 rms(P) = 0.0000009317 eps = 0.0000000100
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| 213 | CPHF: iter = 5 rms(P) = 0.0000000646 eps = 0.0000000100
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| 214 | CPHF: iter = 6 rms(P) = 0.0000000026 eps = 0.0000000100
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| 215 |
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| 216 | Total MP2 gradient [au]:
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| 217 | 1 H -0.0002215422 -0.0002215422 -0.0002215422
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| 218 | 2 H 0.0002215422 0.0002215422 -0.0002215422
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| 219 | 3 H -0.0002215422 0.0002215422 0.0002215422
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| 220 | 4 H 0.0002215422 -0.0002215422 0.0002215422
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| 221 | 5 H 0.0002215422 0.0002215422 0.0002215422
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| 222 | 6 H -0.0002215422 -0.0002215422 0.0002215422
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| 223 | 7 H 0.0002215422 -0.0002215422 -0.0002215422
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| 224 | 8 H -0.0002215422 0.0002215422 -0.0002215422
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| 225 | 9 C -0.0257514301 -0.0257514301 -0.0257514301
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| 226 | 10 C 0.0257514301 0.0257514301 -0.0257514301
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| 227 | 11 C -0.0257514301 0.0257514301 0.0257514301
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| 228 | 12 C 0.0257514301 -0.0257514301 0.0257514301
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| 229 | 13 C 0.0257514301 0.0257514301 0.0257514301
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| 230 | 14 C -0.0257514301 -0.0257514301 0.0257514301
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| 231 | 15 C 0.0257514301 -0.0257514301 -0.0257514301
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| 232 | 16 C -0.0257514301 0.0257514301 -0.0257514301
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| 233 |
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| 234 | Value of the MolecularEnergy: -304.0687011814
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| 235 |
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| 236 |
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| 237 | Gradient of the MolecularEnergy:
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| 238 | 1 0.0628530844
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| 239 | 2 -0.0643879739
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| 240 |
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| 241 | MBPT2:
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| 242 | Function Parameters:
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| 243 | value_accuracy = 1.468310e-07 (1.000000e-06) (computed)
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| 244 | gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
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| 245 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 246 |
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| 247 | Molecular Coordinates:
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| 248 | IntMolecularCoor Parameters:
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| 249 | update_bmat = no
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| 250 | scale_bonds = 1.0000000000
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| 251 | scale_bends = 1.0000000000
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| 252 | scale_tors = 1.0000000000
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| 253 | scale_outs = 1.0000000000
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| 254 | symmetry_tolerance = 1.000000e-05
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| 255 | simple_tolerance = 1.000000e-03
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| 256 | coordinate_tolerance = 1.000000e-07
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| 257 | have_fixed_values = 0
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| 258 | max_update_steps = 100
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| 259 | max_update_disp = 0.500000
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| 260 | have_fixed_values = 0
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| 261 |
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| 262 | Molecular formula: C8H8
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| 263 | molecule<Molecule>: (
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| 264 | symmetry = cs
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| 265 | unit = "angstrom"
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| 266 | { n atoms geometry }={
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| 267 | 1 H [ 1.4040000000 1.4040000000 1.4040000000]
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| 268 | 2 H [ -1.4040000000 -1.4040000000 1.4040000000]
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| 269 | 3 H [ 1.4040000000 -1.4040000000 -1.4040000000]
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| 270 | 4 H [ -1.4040000000 1.4040000000 -1.4040000000]
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| 271 | 5 H [ -1.4040000000 -1.4040000000 -1.4040000000]
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| 272 | 6 H [ 1.4040000000 1.4040000000 -1.4040000000]
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| 273 | 7 H [ -1.4040000000 1.4040000000 1.4040000000]
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| 274 | 8 H [ 1.4040000000 -1.4040000000 1.4040000000]
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| 275 | 9 C [ 0.7760000000 0.7760000000 0.7760000000]
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| 276 | 10 C [ -0.7760000000 -0.7760000000 0.7760000000]
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| 277 | 11 C [ 0.7760000000 -0.7760000000 -0.7760000000]
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| 278 | 12 C [ -0.7760000000 0.7760000000 -0.7760000000]
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| 279 | 13 C [ -0.7760000000 -0.7760000000 -0.7760000000]
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| 280 | 14 C [ 0.7760000000 0.7760000000 -0.7760000000]
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| 281 | 15 C [ -0.7760000000 0.7760000000 0.7760000000]
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| 282 | 16 C [ 0.7760000000 -0.7760000000 0.7760000000]
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| 283 | }
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| 284 | )
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| 285 | Atomic Masses:
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| 286 | 1.00783 1.00783 1.00783 1.00783 1.00783
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| 287 | 1.00783 1.00783 1.00783 12.00000 12.00000
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| 288 | 12.00000 12.00000 12.00000 12.00000 12.00000
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| 289 | 12.00000
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| 290 |
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| 291 | Bonds:
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| 292 | STRE s1 1.08773 1 9 H-C
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| 293 | STRE s2 1.08773 2 10 H-C
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| 294 | STRE s3 1.08773 3 11 H-C
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| 295 | STRE s4 1.08773 4 12 H-C
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| 296 | STRE s5 1.08773 5 13 H-C
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| 297 | STRE s6 1.55200 10 13 C-C
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| 298 | STRE s7 1.55200 11 13 C-C
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| 299 | STRE s8 1.55200 12 13 C-C
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| 300 | STRE s9 1.08773 6 14 H-C
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| 301 | STRE s10 1.55200 9 14 C-C
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| 302 | STRE s11 1.55200 11 14 C-C
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| 303 | STRE s12 1.55200 12 14 C-C
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| 304 | STRE s13 1.08773 7 15 H-C
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| 305 | STRE s14 1.55200 9 15 C-C
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| 306 | STRE s15 1.55200 10 15 C-C
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| 307 | STRE s16 1.55200 12 15 C-C
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| 308 | STRE s17 1.08773 8 16 H-C
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| 309 | STRE s18 1.55200 9 16 C-C
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| 310 | STRE s19 1.55200 10 16 C-C
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| 311 | STRE s20 1.55200 11 16 C-C
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| 312 | Bends:
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| 313 | BEND b1 125.26439 6 14 9 H-C-C
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| 314 | BEND b2 125.26439 7 15 9 H-C-C
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| 315 | BEND b3 125.26439 8 16 9 H-C-C
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| 316 | BEND b4 125.26439 5 13 10 H-C-C
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| 317 | BEND b5 125.26439 7 15 10 H-C-C
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| 318 | BEND b6 90.00000 9 15 10 C-C-C
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| 319 | BEND b7 125.26439 8 16 10 H-C-C
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| 320 | BEND b8 90.00000 9 16 10 C-C-C
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| 321 | BEND b9 125.26439 5 13 11 H-C-C
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| 322 | BEND b10 90.00000 10 13 11 C-C-C
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| 323 | BEND b11 125.26439 6 14 11 H-C-C
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| 324 | BEND b12 90.00000 9 14 11 C-C-C
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| 325 | BEND b13 125.26439 8 16 11 H-C-C
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| 326 | BEND b14 90.00000 9 16 11 C-C-C
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| 327 | BEND b15 90.00000 10 16 11 C-C-C
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| 328 | BEND b16 125.26439 5 13 12 H-C-C
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| 329 | BEND b17 90.00000 10 13 12 C-C-C
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| 330 | BEND b18 90.00000 11 13 12 C-C-C
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| 331 | BEND b19 125.26439 6 14 12 H-C-C
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| 332 | BEND b20 90.00000 9 14 12 C-C-C
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| 333 | BEND b21 90.00000 11 14 12 C-C-C
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| 334 | BEND b22 125.26439 7 15 12 H-C-C
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| 335 | BEND b23 90.00000 9 15 12 C-C-C
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| 336 | BEND b24 90.00000 10 15 12 C-C-C
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| 337 | BEND b25 125.26439 2 10 13 H-C-C
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| 338 | BEND b26 125.26439 3 11 13 H-C-C
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| 339 | BEND b27 125.26439 4 12 13 H-C-C
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| 340 | BEND b28 125.26439 1 9 14 H-C-C
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| 341 | BEND b29 125.26439 3 11 14 H-C-C
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| 342 | BEND b30 90.00000 13 11 14 C-C-C
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| 343 | BEND b31 125.26439 4 12 14 H-C-C
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| 344 | BEND b32 90.00000 13 12 14 C-C-C
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| 345 | BEND b33 125.26439 1 9 15 H-C-C
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| 346 | BEND b34 90.00000 14 9 15 C-C-C
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| 347 | BEND b35 125.26439 2 10 15 H-C-C
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| 348 | BEND b36 90.00000 13 10 15 C-C-C
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| 349 | BEND b37 125.26439 4 12 15 H-C-C
|
|---|
| 350 | BEND b38 90.00000 13 12 15 C-C-C
|
|---|
| 351 | BEND b39 90.00000 14 12 15 C-C-C
|
|---|
| 352 | BEND b40 125.26439 1 9 16 H-C-C
|
|---|
| 353 | BEND b41 90.00000 14 9 16 C-C-C
|
|---|
| 354 | BEND b42 90.00000 15 9 16 C-C-C
|
|---|
| 355 | BEND b43 125.26439 2 10 16 H-C-C
|
|---|
| 356 | BEND b44 90.00000 13 10 16 C-C-C
|
|---|
| 357 | BEND b45 90.00000 15 10 16 C-C-C
|
|---|
| 358 | BEND b46 125.26439 3 11 16 H-C-C
|
|---|
| 359 | BEND b47 90.00000 13 11 16 C-C-C
|
|---|
| 360 | BEND b48 90.00000 14 11 16 C-C-C
|
|---|
| 361 | Torsions:
|
|---|
| 362 | TORS t1 90.00000 15 10 13 11 C-C-C-C
|
|---|
| 363 | TORS t2 -0.00000 16 10 13 11 C-C-C-C
|
|---|
| 364 | TORS t3 -0.00000 15 10 13 12 C-C-C-C
|
|---|
| 365 | TORS t4 -90.00000 16 10 13 12 C-C-C-C
|
|---|
| 366 | TORS t5 -90.00000 14 11 13 10 C-C-C-C
|
|---|
| 367 | TORS t6 -0.00000 16 11 13 10 C-C-C-C
|
|---|
| 368 | TORS t7 -0.00000 14 11 13 12 C-C-C-C
|
|---|
| 369 | TORS t8 90.00000 16 11 13 12 C-C-C-C
|
|---|
| 370 | TORS t9 90.00000 14 12 13 10 C-C-C-C
|
|---|
| 371 | TORS t10 -0.00000 15 12 13 10 C-C-C-C
|
|---|
| 372 | TORS t11 -0.00000 14 12 13 11 C-C-C-C
|
|---|
| 373 | TORS t12 -90.00000 15 12 13 11 C-C-C-C
|
|---|
| 374 | TORS t13 -90.00000 15 9 14 11 C-C-C-C
|
|---|
| 375 | TORS t14 -0.00000 16 9 14 11 C-C-C-C
|
|---|
| 376 | TORS t15 -0.00000 15 9 14 12 C-C-C-C
|
|---|
| 377 | TORS t16 90.00000 16 9 14 12 C-C-C-C
|
|---|
| 378 | TORS t17 90.00000 13 11 14 9 C-C-C-C
|
|---|
| 379 | TORS t18 -0.00000 16 11 14 9 C-C-C-C
|
|---|
| 380 | TORS t19 -0.00000 13 11 14 12 C-C-C-C
|
|---|
| 381 | TORS t20 -90.00000 16 11 14 12 C-C-C-C
|
|---|
| 382 | TORS t21 -90.00000 13 12 14 9 C-C-C-C
|
|---|
| 383 | TORS t22 -0.00000 15 12 14 9 C-C-C-C
|
|---|
| 384 | TORS t23 -0.00000 13 12 14 11 C-C-C-C
|
|---|
| 385 | TORS t24 90.00000 15 12 14 11 C-C-C-C
|
|---|
| 386 | TORS t25 90.00000 14 9 15 10 C-C-C-C
|
|---|
| 387 | TORS t26 -0.00000 16 9 15 10 C-C-C-C
|
|---|
| 388 | TORS t27 -0.00000 14 9 15 12 C-C-C-C
|
|---|
| 389 | TORS t28 -90.00000 16 9 15 12 C-C-C-C
|
|---|
| 390 | TORS t29 -90.00000 13 10 15 9 C-C-C-C
|
|---|
| 391 | TORS t30 -0.00000 16 10 15 9 C-C-C-C
|
|---|
| 392 | TORS t31 -0.00000 13 10 15 12 C-C-C-C
|
|---|
| 393 | TORS t32 90.00000 16 10 15 12 C-C-C-C
|
|---|
| 394 | TORS t33 90.00000 13 12 15 9 C-C-C-C
|
|---|
| 395 | TORS t34 -0.00000 14 12 15 9 C-C-C-C
|
|---|
| 396 | TORS t35 -0.00000 13 12 15 10 C-C-C-C
|
|---|
| 397 | TORS t36 -90.00000 14 12 15 10 C-C-C-C
|
|---|
| 398 | TORS t37 -90.00000 14 9 16 10 C-C-C-C
|
|---|
| 399 | TORS t38 -0.00000 15 9 16 10 C-C-C-C
|
|---|
| 400 | TORS t39 -0.00000 14 9 16 11 C-C-C-C
|
|---|
| 401 | TORS t40 90.00000 15 9 16 11 C-C-C-C
|
|---|
| 402 | TORS t41 90.00000 13 10 16 9 C-C-C-C
|
|---|
| 403 | TORS t42 -0.00000 15 10 16 9 C-C-C-C
|
|---|
| 404 | TORS t43 -0.00000 13 10 16 11 C-C-C-C
|
|---|
| 405 | TORS t44 -90.00000 15 10 16 11 C-C-C-C
|
|---|
| 406 | TORS t45 -90.00000 13 11 16 9 C-C-C-C
|
|---|
| 407 | TORS t46 -0.00000 14 11 16 9 C-C-C-C
|
|---|
| 408 | TORS t47 -0.00000 13 11 16 10 C-C-C-C
|
|---|
| 409 | TORS t48 90.00000 14 11 16 10 C-C-C-C
|
|---|
| 410 |
|
|---|
| 411 | SymmMolecularCoor Parameters:
|
|---|
| 412 | change_coordinates = no
|
|---|
| 413 | transform_hessian = yes
|
|---|
| 414 | max_kappa2 = 10.000000
|
|---|
| 415 |
|
|---|
| 416 | GaussianBasisSet:
|
|---|
| 417 | nbasis = 48
|
|---|
| 418 | nshell = 24
|
|---|
| 419 | nprim = 72
|
|---|
| 420 | name = "STO-3G"
|
|---|
| 421 | Reference Wavefunction:
|
|---|
| 422 | Function Parameters:
|
|---|
| 423 | value_accuracy = 1.468310e-09 (1.000000e-08) (computed)
|
|---|
| 424 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
|
|---|
| 425 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 426 |
|
|---|
| 427 | Molecule:
|
|---|
| 428 | Molecular formula: C8H8
|
|---|
| 429 | molecule<Molecule>: (
|
|---|
| 430 | symmetry = cs
|
|---|
| 431 | unit = "angstrom"
|
|---|
| 432 | { n atoms geometry }={
|
|---|
| 433 | 1 H [ 1.4040000000 1.4040000000 1.4040000000]
|
|---|
| 434 | 2 H [ -1.4040000000 -1.4040000000 1.4040000000]
|
|---|
| 435 | 3 H [ 1.4040000000 -1.4040000000 -1.4040000000]
|
|---|
| 436 | 4 H [ -1.4040000000 1.4040000000 -1.4040000000]
|
|---|
| 437 | 5 H [ -1.4040000000 -1.4040000000 -1.4040000000]
|
|---|
| 438 | 6 H [ 1.4040000000 1.4040000000 -1.4040000000]
|
|---|
| 439 | 7 H [ -1.4040000000 1.4040000000 1.4040000000]
|
|---|
| 440 | 8 H [ 1.4040000000 -1.4040000000 1.4040000000]
|
|---|
| 441 | 9 C [ 0.7760000000 0.7760000000 0.7760000000]
|
|---|
| 442 | 10 C [ -0.7760000000 -0.7760000000 0.7760000000]
|
|---|
| 443 | 11 C [ 0.7760000000 -0.7760000000 -0.7760000000]
|
|---|
| 444 | 12 C [ -0.7760000000 0.7760000000 -0.7760000000]
|
|---|
| 445 | 13 C [ -0.7760000000 -0.7760000000 -0.7760000000]
|
|---|
| 446 | 14 C [ 0.7760000000 0.7760000000 -0.7760000000]
|
|---|
| 447 | 15 C [ -0.7760000000 0.7760000000 0.7760000000]
|
|---|
| 448 | 16 C [ 0.7760000000 -0.7760000000 0.7760000000]
|
|---|
| 449 | }
|
|---|
| 450 | )
|
|---|
| 451 | Atomic Masses:
|
|---|
| 452 | 1.00783 1.00783 1.00783 1.00783 1.00783
|
|---|
| 453 | 1.00783 1.00783 1.00783 12.00000 12.00000
|
|---|
| 454 | 12.00000 12.00000 12.00000 12.00000 12.00000
|
|---|
| 455 | 12.00000
|
|---|
| 456 |
|
|---|
| 457 | GaussianBasisSet:
|
|---|
| 458 | nbasis = 48
|
|---|
| 459 | nshell = 24
|
|---|
| 460 | nprim = 72
|
|---|
| 461 | name = "STO-3G"
|
|---|
| 462 | SCF Parameters:
|
|---|
| 463 | maxiter = 40
|
|---|
| 464 | density_reset_frequency = 10
|
|---|
| 465 | level_shift = 0.000000
|
|---|
| 466 |
|
|---|
| 467 | CLSCF Parameters:
|
|---|
| 468 | charge = 0.0000000000
|
|---|
| 469 | ndocc = 28
|
|---|
| 470 | docc = [ 16 12 ]
|
|---|
| 471 |
|
|---|
| 472 |
|
|---|
| 473 | The following keywords in "symm1_cubmp284sto3gcs.in" were ignored:
|
|---|
| 474 | mpqc:mole:reference:guess_wavefunction:multiplicity
|
|---|
| 475 | mpqc:mole:reference:multiplicity
|
|---|
| 476 |
|
|---|
| 477 | CPU Wall
|
|---|
| 478 | mpqc: 47.90 59.84
|
|---|
| 479 | calc: 45.30 57.21
|
|---|
| 480 | mp2-mem: 45.29 57.21
|
|---|
| 481 | Laj: 1.59 1.60
|
|---|
| 482 | make_gmat for Laj: 1.53 1.53
|
|---|
| 483 | gmat: 1.53 1.53
|
|---|
| 484 | Pab and Wab: 0.00 0.00
|
|---|
| 485 | Pkj and Wkj: 1.41 1.42
|
|---|
| 486 | make_gmat for Wkj: 1.35 1.36
|
|---|
| 487 | gmat: 1.35 1.36
|
|---|
| 488 | cphf: 7.41 7.42
|
|---|
| 489 | gmat: 7.36 7.38
|
|---|
| 490 | hcore contrib.: 0.68 0.68
|
|---|
| 491 | mp2 passes: 21.15 26.68
|
|---|
| 492 | 1. q.b.t.: 0.07 0.07
|
|---|
| 493 | 2. q.b.t.: 0.16 0.15
|
|---|
| 494 | 3. q.t.: 0.43 0.43
|
|---|
| 495 | 3.qbt+4.qbt+non-sep contrib.: 13.03 17.66
|
|---|
| 496 | 4. q.t.: 0.27 0.27
|
|---|
| 497 | Pab and Wab: 0.09 0.09
|
|---|
| 498 | Pkj and Wkj: 0.16 0.16
|
|---|
| 499 | Waj and Laj: 0.13 0.13
|
|---|
| 500 | compute ecorr: 0.02 0.02
|
|---|
| 501 | divide (ia|jb)'s: 0.01 0.01
|
|---|
| 502 | erep+1.qt+2.qt: 6.75 7.65
|
|---|
| 503 | overlap contrib.: 0.08 0.08
|
|---|
| 504 | sep 2PDM contrib.: 9.58 15.90
|
|---|
| 505 | vector: 2.46 2.52
|
|---|
| 506 | density: 0.00 0.01
|
|---|
| 507 | evals: 0.02 0.02
|
|---|
| 508 | extrap: 0.03 0.02
|
|---|
| 509 | fock: 2.20 2.27
|
|---|
| 510 | accum: 0.00 0.00
|
|---|
| 511 | ao_gmat: 2.12 2.17
|
|---|
| 512 | start thread: 2.12 2.11
|
|---|
| 513 | stop thread: 0.00 0.06
|
|---|
| 514 | init pmax: 0.00 0.00
|
|---|
| 515 | local data: 0.00 0.01
|
|---|
| 516 | setup: 0.04 0.03
|
|---|
| 517 | sum: 0.00 0.00
|
|---|
| 518 | symm: 0.04 0.05
|
|---|
| 519 | input: 2.58 2.60
|
|---|
| 520 | vector: 2.15 2.17
|
|---|
| 521 | density: 0.02 0.00
|
|---|
| 522 | evals: 0.02 0.01
|
|---|
| 523 | extrap: 0.01 0.01
|
|---|
| 524 | fock: 1.96 2.00
|
|---|
| 525 | accum: 0.00 0.00
|
|---|
| 526 | ao_gmat: 1.92 1.93
|
|---|
| 527 | start thread: 1.91 1.90
|
|---|
| 528 | stop thread: 0.00 0.03
|
|---|
| 529 | init pmax: 0.00 0.00
|
|---|
| 530 | local data: 0.01 0.00
|
|---|
| 531 | setup: 0.01 0.02
|
|---|
| 532 | sum: 0.00 0.00
|
|---|
| 533 | symm: 0.02 0.04
|
|---|
| 534 |
|
|---|
| 535 | End Time: Sat Apr 6 14:21:30 2002
|
|---|
| 536 |
|
|---|
