| 1 |
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| 2 | MPQC: Massively Parallel Quantum Chemistry
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| 3 | Version 2.2.0-alpha
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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: Thu Aug 7 17:30:07 2003
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| 8 |
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| 9 | Using ProcMessageGrp for message passing (number of nodes = 1).
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| 10 | Using PthreadThreadGrp for threading (number of threads = 1).
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| 11 | Using ProcMemoryGrp for distributed shared memory.
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| 12 | Total number of processors = 1
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| 13 |
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| 14 | Using IntegralV3 by default for molecular integrals evaluation
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| 15 |
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| 16 | Reading file /home/cljanss/src/SC/lib/atominfo.kv.
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| 17 | Molecule: setting point group to d2h
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| 18 | WARNING: two unbound groups of atoms
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| 19 | consider using extra_bonds input
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| 20 |
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| 21 | adding bond between 1 and 2
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| 22 |
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| 23 | IntCoorGen: generated 1 coordinates.
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| 24 | Forming optimization coordinates:
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| 25 | SymmMolecularCoor::form_variable_coordinates()
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| 26 | expected 0 coordinates
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| 27 | found 1 variable coordinates
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| 28 | found 0 constant coordinates
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| 29 | Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
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| 30 | Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.
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| 31 |
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| 32 | CLSCF::init: total charge = 0
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| 33 |
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| 34 | Starting from core Hamiltonian guess
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| 35 |
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| 36 | Using symmetric orthogonalization.
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| 37 | n(basis): 6 0 2 2 0 6 2 2
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| 38 | Maximum orthogonalization residual = 2.48511
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| 39 | Minimum orthogonalization residual = 0.051287
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| 40 | docc = [ 3 0 1 1 0 3 1 1 ]
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| 41 | nbasis = 20
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| 42 |
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| 43 | CLSCF::init: total charge = 0
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| 44 |
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| 45 | Projecting guess wavefunction into the present basis set
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| 46 |
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| 47 | SCF::compute: energy accuracy = 1.0000000e-06
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| 48 |
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| 49 | integral intermediate storage = 959288 bytes
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| 50 | integral cache = 31037352 bytes
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| 51 | nuclear repulsion energy = 13.2294312250
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| 52 |
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| 53 | 13009 integrals
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| 54 | iter 1 energy = -252.7634629761 delta = 2.97136e-01
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| 55 | 13009 integrals
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| 56 | iter 2 energy = -257.0370876104 delta = 1.09021e-01
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| 57 | 13009 integrals
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| 58 | iter 3 energy = -257.0432373325 delta = 1.12627e-02
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| 59 | 13009 integrals
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| 60 | iter 4 energy = -257.0445247364 delta = 4.83949e-03
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| 61 | 13009 integrals
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| 62 | iter 5 energy = -257.0447095061 delta = 1.26965e-03
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| 63 | 13009 integrals
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| 64 | iter 6 energy = -257.0447095249 delta = 1.58571e-05
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| 65 | 13009 integrals
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| 66 | iter 7 energy = -257.0447095260 delta = 3.65216e-06
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| 67 |
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| 68 | HOMO is 3 B1u = -0.843668
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| 69 | LUMO is 4 Ag = 1.256348
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| 70 |
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| 71 | total scf energy = -257.0447095260
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| 72 |
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| 73 | Projecting the guess density.
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| 74 |
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| 75 | The number of electrons in the guess density = 20
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| 76 | Using symmetric orthogonalization.
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| 77 | n(basis): 7 1 3 3 1 7 3 3
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| 78 | Maximum orthogonalization residual = 1.70461
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| 79 | Minimum orthogonalization residual = 0.193304
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| 80 | The number of electrons in the projected density = 19.991
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| 81 |
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| 82 | docc = [ 3 0 1 1 0 3 1 1 ]
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| 83 | nbasis = 28
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| 84 | Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
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| 85 |
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| 86 | Molecular formula Ne2
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| 87 |
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| 88 | MPQC options:
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| 89 | matrixkit = <ReplSCMatrixKit>
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| 90 | filename = mbpt_mp2r12_ne2_posix
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| 91 | restart_file = mbpt_mp2r12_ne2_posix.ckpt
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| 92 | restart = no
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| 93 | checkpoint = no
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| 94 | savestate = no
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| 95 | do_energy = yes
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| 96 | do_gradient = no
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| 97 | optimize = no
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| 98 | write_pdb = no
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| 99 | print_mole = yes
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| 100 | print_timings = yes
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| 101 |
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| 102 |
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| 103 | SCF::compute: energy accuracy = 1.0000000e-08
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| 104 |
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| 105 | integral intermediate storage = 1620960 bytes
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| 106 | integral cache = 30372544 bytes
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| 107 | nuclear repulsion energy = 13.2294312250
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| 108 |
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| 109 | 51682 integrals
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| 110 | iter 1 energy = -256.9775358177 delta = 2.17351e-01
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| 111 | 51682 integrals
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| 112 | iter 2 energy = -256.9775488762 delta = 3.11973e-04
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| 113 | 51682 integrals
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| 114 | iter 3 energy = -256.9775511147 delta = 9.23242e-05
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| 115 | 51682 integrals
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| 116 | iter 4 energy = -256.9775511437 delta = 1.51760e-05
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| 117 | 51682 integrals
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| 118 | iter 5 energy = -256.9775511437 delta = 4.97429e-07
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| 119 |
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| 120 | HOMO is 3 B1u = -0.832023
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| 121 | LUMO is 4 Ag = 1.693929
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| 122 |
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| 123 | total scf energy = -256.9775511437
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| 124 | NOTE: There are degenerate orbitals within an irrep. This will make
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| 125 | some diagnostics, such as the largest amplitude, nonunique.
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| 126 | NOTE: There are degenerate orbitals within an irrep. This will make
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| 127 | some diagnostics, such as the largest amplitude, nonunique.
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| 128 |
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| 129 | Entered SBS A intermediates evaluator
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| 130 | nproc = 1
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| 131 | Memory available per node: 32000000 Bytes
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| 132 | Static memory used per node: 1764800 Bytes
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| 133 | Total memory used per node: 3533504 Bytes
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| 134 | Memory required for one pass: 3533504 Bytes
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| 135 | Minimum memory required: 1985888 Bytes
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| 136 | Batch size: 8
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| 137 | npass rest nbasis nshell nfuncmax
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| 138 | 1 0 28 10 5
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| 139 | nocc nvir nfzc nfzv
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| 140 | 10 18 2 0
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| 141 | Memory used for integral storage: 1748160 Bytes
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| 142 | Size of global distributed array: 1204224 Bytes
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| 143 | Will use POSIX I/O on node 0 to handle transformed integrals
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| 144 | Beginning pass 1
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| 145 | Begin loop over shells (grt, 1.+2. q.t.)
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| 146 | working on shell pair ( 0 0), 1.8% complete
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| 147 | working on shell pair ( 2 2), 10.9% complete
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| 148 | working on shell pair ( 4 0), 20.0% complete
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| 149 | working on shell pair ( 5 0), 29.1% complete
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| 150 | working on shell pair ( 5 5), 38.2% complete
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| 151 | working on shell pair ( 6 4), 47.3% complete
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| 152 | working on shell pair ( 7 2), 56.4% complete
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| 153 | working on shell pair ( 7 7), 65.5% complete
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| 154 | working on shell pair ( 8 4), 74.5% complete
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| 155 | working on shell pair ( 9 0), 83.6% complete
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| 156 | working on shell pair ( 9 5), 92.7% complete
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| 157 | End of loop over shells
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| 158 | Begin third q.t.
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| 159 | End of third q.t.
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| 160 | Begin fourth q.t.
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| 161 | End of fourth q.t.
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| 162 |
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| 163 | Entered ABS A intermediates evaluator
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| 164 | nproc = 1
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| 165 | Memory available per node: 32000000 Bytes
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| 166 | Static memory used per node: 1788448 Bytes
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| 167 | Total memory used per node: 2977808 Bytes
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| 168 | Memory required for one pass: 2977808 Bytes
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| 169 | Minimum memory required: 1940688 Bytes
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| 170 | Batch size: 8
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| 171 | npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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| 172 | 1 0 28 10 5 46 16 5
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| 173 | nocc nvir nfzc nfzv
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| 174 | 10 18 2 0
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| 175 | Using canonical orthogonalization.
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| 176 | n(basis): 11 2 5 5 2 11 5 5
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| 177 | Maximum orthogonalization residual = 2.2175
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| 178 | Minimum orthogonalization residual = 0.0929352
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| 179 | Memory used for integral storage: 1754880 Bytes
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| 180 | Size of global distributed array: 942080 Bytes
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| 181 | Will use POSIX I/O on node 0 to handle transformed integrals
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| 182 | Beginning pass 1
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| 183 | Begin loop over shells (grt, 1.+2. q.t.)
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| 184 | working on shell pair ( 0 0), 0.6% complete
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| 185 | working on shell pair ( 1 0), 10.6% complete
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| 186 | working on shell pair ( 2 0), 20.6% complete
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| 187 | working on shell pair ( 3 0), 30.6% complete
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| 188 | working on shell pair ( 4 0), 40.6% complete
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| 189 | working on shell pair ( 5 0), 50.6% complete
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| 190 | working on shell pair ( 6 0), 60.6% complete
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| 191 | working on shell pair ( 7 0), 70.6% complete
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| 192 | working on shell pair ( 8 0), 80.6% complete
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| 193 | working on shell pair ( 9 0), 90.6% complete
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| 194 | End of loop over shells
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| 195 | Begin fourth q.t.
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| 196 | End of fourth q.t.
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| 197 |
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| 198 | Basis Set completeness diagnostics:
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| 199 | -Tr(V)/Tr(B) for alpha-alpha pairs: 0.052341
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| 200 | -Tr(V)/Tr(B) for alpha-beta pairs: 0.103036
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| 201 |
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| 202 | Alpha-alpha MBPT2-R12/A pair energies:
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| 203 | i j mp2(ij) r12(ij) mp2-r12(ij)
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| 204 | ----- ----- ------------ ------------ ------------
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| 205 | 2 1 -0.000000015 -0.000001241 -0.000001256
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| 206 | 3 1 -0.001636451 -0.001540881 -0.003177331
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| 207 | 3 2 -0.001636483 -0.001541309 -0.003177792
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| 208 | 4 1 -0.001636723 -0.001535742 -0.003172465
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| 209 | 4 2 -0.001636740 -0.001535186 -0.003171926
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| 210 | 4 3 -0.006824836 -0.001708952 -0.008533788
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| 211 | 5 1 -0.001636723 -0.001535742 -0.003172465
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| 212 | 5 2 -0.001636740 -0.001535186 -0.003171926
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| 213 | 5 3 -0.006824836 -0.001708952 -0.008533788
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| 214 | 5 4 -0.006825751 -0.001700787 -0.008526539
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| 215 | 6 1 -0.001636753 -0.001534965 -0.003171718
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| 216 | 6 2 -0.001636766 -0.001534370 -0.003171136
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| 217 | 6 3 -0.006824955 -0.001708325 -0.008533280
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| 218 | 6 4 -0.000000139 -0.000005183 -0.000005322
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| 219 | 6 5 -0.006825857 -0.001700178 -0.008526035
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| 220 | 7 1 -0.001636753 -0.001534965 -0.003171718
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| 221 | 7 2 -0.001636766 -0.001534370 -0.003171136
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| 222 | 7 3 -0.006824955 -0.001708325 -0.008533280
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| 223 | 7 4 -0.006825857 -0.001700178 -0.008526035
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| 224 | 7 5 -0.000000139 -0.000005183 -0.000005322
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| 225 | 7 6 -0.006825937 -0.001699604 -0.008525541
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| 226 | 8 1 -0.001637054 -0.001540334 -0.003177388
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| 227 | 8 2 -0.001637054 -0.001540002 -0.003177056
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| 228 | 8 3 -0.000000375 -0.000017016 -0.000017391
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| 229 | 8 4 -0.006826840 -0.001707853 -0.008534693
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| 230 | 8 5 -0.006826840 -0.001707853 -0.008534693
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| 231 | 8 6 -0.006826909 -0.001707481 -0.008534390
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| 232 | 8 7 -0.006826909 -0.001707481 -0.008534390
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| 233 |
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| 234 | Alpha-beta MBPT2-R12/A pair energies:
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| 235 | i j mp2(ij) r12(ij) mp2-r12(ij)
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| 236 | ----- ----- ------------ ------------ ------------
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| 237 | 1 1 -0.003634500 -0.002340829 -0.005975330
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| 238 | 1 2 -0.003634512 -0.002340423 -0.005974934
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| 239 | 1 3 -0.002357341 -0.002909663 -0.005267004
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| 240 | 1 4 -0.002357687 -0.002906810 -0.005264497
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| 241 | 1 5 -0.002357687 -0.002906810 -0.005264497
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| 242 | 1 6 -0.002357721 -0.002905857 -0.005263579
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| 243 | 1 7 -0.002357721 -0.002905857 -0.005263579
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| 244 | 1 8 -0.002358081 -0.002908133 -0.005266214
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| 245 | 2 1 -0.003634512 -0.002340423 -0.005974934
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| 246 | 2 2 -0.003634523 -0.002340088 -0.005974611
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| 247 | 2 3 -0.002357356 -0.002909186 -0.005266542
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| 248 | 2 4 -0.002357701 -0.002906498 -0.005264199
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| 249 | 2 5 -0.002357701 -0.002906498 -0.005264199
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| 250 | 2 6 -0.002357736 -0.002905584 -0.005263320
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| 251 | 2 7 -0.002357736 -0.002905584 -0.005263320
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| 252 | 2 8 -0.002358097 -0.002907868 -0.005265965
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| 253 | 3 1 -0.002357341 -0.002909663 -0.005267004
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| 254 | 3 2 -0.002357356 -0.002909186 -0.005266542
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| 255 | 3 3 -0.008087392 -0.004321179 -0.012408571
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| 256 | 3 4 -0.004220353 -0.002498138 -0.006718491
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| 257 | 3 5 -0.004220353 -0.002498138 -0.006718491
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| 258 | 3 6 -0.004220410 -0.002497481 -0.006717890
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| 259 | 3 7 -0.004220410 -0.002497481 -0.006717890
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| 260 | 3 8 -0.008089307 -0.004319732 -0.012409039
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| 261 | 4 1 -0.002357687 -0.002906810 -0.005264497
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| 262 | 4 2 -0.002357701 -0.002906498 -0.005264199
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| 263 | 4 3 -0.004220353 -0.002498138 -0.006718491
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| 264 | 4 4 -0.008089158 -0.004309213 -0.012398371
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| 265 | 4 5 -0.004220923 -0.002493126 -0.006714048
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| 266 | 4 6 -0.008089249 -0.004308123 -0.012397371
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| 267 | 4 7 -0.004220980 -0.002492446 -0.006713426
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| 268 | 4 8 -0.004221585 -0.002497136 -0.006718721
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| 269 | 5 1 -0.002357687 -0.002906810 -0.005264497
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| 270 | 5 2 -0.002357701 -0.002906498 -0.005264199
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| 271 | 5 3 -0.004220353 -0.002498138 -0.006718491
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| 272 | 5 4 -0.004220923 -0.002493126 -0.006714048
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| 273 | 5 5 -0.008089158 -0.004309213 -0.012398371
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| 274 | 5 6 -0.004220980 -0.002492446 -0.006713426
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| 275 | 5 7 -0.008089249 -0.004308123 -0.012397371
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| 276 | 5 8 -0.004221585 -0.002497136 -0.006718721
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| 277 | 6 1 -0.002357721 -0.002905857 -0.005263579
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| 278 | 6 2 -0.002357736 -0.002905584 -0.005263320
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| 279 | 6 3 -0.004220410 -0.002497481 -0.006717890
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| 280 | 6 4 -0.008089249 -0.004308123 -0.012397371
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| 281 | 6 5 -0.004220980 -0.002492446 -0.006713426
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| 282 | 6 6 -0.008089340 -0.004307087 -0.012396426
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| 283 | 6 7 -0.004221038 -0.002491821 -0.006712860
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| 284 | 6 8 -0.004221642 -0.002496602 -0.006718244
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| 285 | 7 1 -0.002357721 -0.002905857 -0.005263579
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| 286 | 7 2 -0.002357736 -0.002905584 -0.005263320
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| 287 | 7 3 -0.004220410 -0.002497481 -0.006717890
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| 288 | 7 4 -0.004220980 -0.002492446 -0.006713426
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| 289 | 7 5 -0.008089249 -0.004308123 -0.012397371
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| 290 | 7 6 -0.004221038 -0.002491821 -0.006712860
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| 291 | 7 7 -0.008089340 -0.004307087 -0.012396426
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| 292 | 7 8 -0.004221642 -0.002496602 -0.006718244
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| 293 | 8 1 -0.002358081 -0.002908133 -0.005266214
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| 294 | 8 2 -0.002358097 -0.002907868 -0.005265965
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| 295 | 8 3 -0.008089307 -0.004319732 -0.012409039
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| 296 | 8 4 -0.004221585 -0.002497136 -0.006718721
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| 297 | 8 5 -0.004221585 -0.002497136 -0.006718721
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| 298 | 8 6 -0.004221642 -0.002496602 -0.006718244
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| 299 | 8 7 -0.004221642 -0.002496602 -0.006718244
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| 300 | 8 8 -0.008091226 -0.004318919 -0.012410145
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| 301 |
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| 302 | RHF energy [au]: -256.977551143728
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| 303 | MP2 correlation energy [au]: -0.371050356368
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| 304 | (MBPT2)-R12/ A correlation energy [au]: -0.229709861839
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| 305 | MBPT2-R12/ A correlation energy [au]: -0.600760218206
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| 306 | MBPT2-R12/ A energy [au]: -257.578311361934
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| 307 |
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| 308 | Value of the MolecularEnergy: -257.5783113619
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| 309 |
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| 310 | MBPT2_R12:
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| 311 | Standard Approximation: A
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| 312 | Spin-adapted algorithm: false
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| 313 | How to Store Transformed Integrals: posix
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| 314 |
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| 315 | Transformed Integrals file: ./mbpt_mp2r12_ne2_posix.r12ints.dat
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| 316 |
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| 317 | Auxiliary Basis:
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| 318 | GaussianBasisSet:
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| 319 | nbasis = 46
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| 320 | nshell = 16
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| 321 | nprim = 34
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| 322 | name = "aug-cc-pVDZ"
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| 323 |
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| 324 | MBPT2:
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| 325 | Function Parameters:
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| 326 | value_accuracy = 3.369651e-07 (1.000000e-06) (computed)
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| 327 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 328 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 329 |
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| 330 | Molecular Coordinates:
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| 331 | IntMolecularCoor Parameters:
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| 332 | update_bmat = no
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| 333 | scale_bonds = 1
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| 334 | scale_bends = 1
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| 335 | scale_tors = 1
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| 336 | scale_outs = 1
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| 337 | symmetry_tolerance = 1.000000e-05
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| 338 | simple_tolerance = 1.000000e-03
|
|---|
| 339 | coordinate_tolerance = 1.000000e-07
|
|---|
| 340 | have_fixed_values = 0
|
|---|
| 341 | max_update_steps = 100
|
|---|
| 342 | max_update_disp = 0.500000
|
|---|
| 343 | have_fixed_values = 0
|
|---|
| 344 |
|
|---|
| 345 | Molecular formula: Ne2
|
|---|
| 346 | molecule<Molecule>: (
|
|---|
| 347 | symmetry = d2h
|
|---|
| 348 | unit = "angstrom"
|
|---|
| 349 | { n atoms geometry }={
|
|---|
| 350 | 1 Ne [ 0.0000000000 0.0000000000 2.0000000000]
|
|---|
| 351 | 2 Ne [ 0.0000000000 0.0000000000 -2.0000000000]
|
|---|
| 352 | }
|
|---|
| 353 | )
|
|---|
| 354 | Atomic Masses:
|
|---|
| 355 | 19.99244 19.99244
|
|---|
| 356 |
|
|---|
| 357 | Bonds:
|
|---|
| 358 | STRE s1 4.00000 1 2 Ne-Ne
|
|---|
| 359 |
|
|---|
| 360 | SymmMolecularCoor Parameters:
|
|---|
| 361 | change_coordinates = no
|
|---|
| 362 | transform_hessian = yes
|
|---|
| 363 | max_kappa2 = 10.000000
|
|---|
| 364 |
|
|---|
| 365 | GaussianBasisSet:
|
|---|
| 366 | nbasis = 28
|
|---|
| 367 | nshell = 10
|
|---|
| 368 | nprim = 28
|
|---|
| 369 | name = "cc-pVDZ"
|
|---|
| 370 | Reference Wavefunction:
|
|---|
| 371 | Function Parameters:
|
|---|
| 372 | value_accuracy = 3.369651e-09 (1.000000e-08) (computed)
|
|---|
| 373 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
|
|---|
| 374 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 375 |
|
|---|
| 376 | Molecule:
|
|---|
| 377 | Molecular formula: Ne2
|
|---|
| 378 | molecule<Molecule>: (
|
|---|
| 379 | symmetry = d2h
|
|---|
| 380 | unit = "angstrom"
|
|---|
| 381 | { n atoms geometry }={
|
|---|
| 382 | 1 Ne [ 0.0000000000 0.0000000000 2.0000000000]
|
|---|
| 383 | 2 Ne [ 0.0000000000 0.0000000000 -2.0000000000]
|
|---|
| 384 | }
|
|---|
| 385 | )
|
|---|
| 386 | Atomic Masses:
|
|---|
| 387 | 19.99244 19.99244
|
|---|
| 388 |
|
|---|
| 389 | GaussianBasisSet:
|
|---|
| 390 | nbasis = 28
|
|---|
| 391 | nshell = 10
|
|---|
| 392 | nprim = 28
|
|---|
| 393 | name = "cc-pVDZ"
|
|---|
| 394 | SCF Parameters:
|
|---|
| 395 | maxiter = 40
|
|---|
| 396 | density_reset_frequency = 10
|
|---|
| 397 | savestate_iter = 0
|
|---|
| 398 | savestate_frequency = 1
|
|---|
| 399 | level_shift = 0.000000
|
|---|
| 400 |
|
|---|
| 401 | CLSCF Parameters:
|
|---|
| 402 | charge = 0
|
|---|
| 403 | ndocc = 10
|
|---|
| 404 | docc = [ 3 0 1 1 0 3 1 1 ]
|
|---|
| 405 |
|
|---|
| 406 |
|
|---|
| 407 | The following keywords in "mbpt_mp2r12_ne2_posix.in" were ignored:
|
|---|
| 408 | mpqc:mole:reference:guess_wavefunction:multiplicity
|
|---|
| 409 | mpqc:mole:reference:multiplicity
|
|---|
| 410 |
|
|---|
| 411 | CPU Wall
|
|---|
| 412 | mpqc: 5.62 11.50
|
|---|
| 413 | calc: 5.13 10.40
|
|---|
| 414 | mp2-r12/a energy: 5.13 10.40
|
|---|
| 415 | mp2-r12/a pair energies: 0.02 0.02
|
|---|
| 416 | r12a-abs-mem: 2.46 5.10
|
|---|
| 417 | mp2-r12/a passes: 2.38 4.85
|
|---|
| 418 | 4. q.t.: 0.03 0.03
|
|---|
| 419 | MO ints store: 0.01 0.00
|
|---|
| 420 | grt+1.qt+2.qt: 2.34 4.81
|
|---|
| 421 | mp2-r12a intermeds: 0.05 0.22
|
|---|
| 422 | MO ints contraction: 0.03 0.03
|
|---|
| 423 | MO ints retrieve: 0.02 0.19
|
|---|
| 424 | r12a-sbs-mem: 1.35 2.76
|
|---|
| 425 | mp2-r12/a passes: 1.27 2.67
|
|---|
| 426 | 3. q.t.: 0.01 0.01
|
|---|
| 427 | 4. q.t.: 0.01 0.01
|
|---|
| 428 | MO ints store: 0.01 0.01
|
|---|
| 429 | compute emp2: 0.00 0.00
|
|---|
| 430 | grt+1.qt+2.qt: 1.23 2.64
|
|---|
| 431 | mp2-r12a intermeds: 0.08 0.08
|
|---|
| 432 | MO ints contraction: 0.07 0.06
|
|---|
| 433 | MO ints retrieve: 0.01 0.01
|
|---|
| 434 | vector: 1.29 2.52
|
|---|
| 435 | density: 0.00 0.00
|
|---|
| 436 | evals: 0.00 0.00
|
|---|
| 437 | extrap: 0.00 0.00
|
|---|
| 438 | fock: 1.28 2.51
|
|---|
| 439 | accum: 0.00 0.00
|
|---|
| 440 | ao_gmat: 1.25 2.47
|
|---|
| 441 | start thread: 1.25 2.47
|
|---|
| 442 | stop thread: 0.00 0.00
|
|---|
| 443 | init pmax: 0.00 0.00
|
|---|
| 444 | local data: 0.00 0.00
|
|---|
| 445 | setup: 0.02 0.02
|
|---|
| 446 | sum: 0.00 0.00
|
|---|
| 447 | symm: 0.02 0.02
|
|---|
| 448 | input: 0.49 1.10
|
|---|
| 449 | vector: 0.38 0.68
|
|---|
| 450 | density: 0.00 0.00
|
|---|
| 451 | evals: 0.01 0.00
|
|---|
| 452 | extrap: 0.00 0.01
|
|---|
| 453 | fock: 0.36 0.67
|
|---|
| 454 | accum: 0.00 0.00
|
|---|
| 455 | ao_gmat: 0.33 0.64
|
|---|
| 456 | start thread: 0.33 0.63
|
|---|
| 457 | stop thread: 0.00 0.00
|
|---|
| 458 | init pmax: 0.00 0.00
|
|---|
| 459 | local data: 0.00 0.00
|
|---|
| 460 | setup: 0.01 0.01
|
|---|
| 461 | sum: 0.00 0.00
|
|---|
| 462 | symm: 0.02 0.02
|
|---|
| 463 |
|
|---|
| 464 | End Time: Thu Aug 7 17:30:18 2003
|
|---|
| 465 |
|
|---|
