| 1 |
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| 2 | MPQC: Massively Parallel Quantum Chemistry
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| 3 | Version 2.3.0-alpha
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| 4 |
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| 5 | Machine: i686-pc-linux-gnu
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| 6 | User: cljanss@brio
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| 7 | Start Time: Fri Jul 8 08:53:47 2005
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| 8 |
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| 9 | Using ProcMessageGrp for message passing (number of nodes = 1).
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| 10 | Using ProcThreadGrp 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 IntegralCints by default for molecular integrals evaluation
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| 15 |
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| 16 | Reading file /usr/local/mpqc/2.3.0-alpha/share/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 /usr/local/mpqc/2.3.0-alpha/share/basis/cc-pvdz.kv.
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| 30 | Reading file /usr/local/mpqc/2.3.0-alpha/share/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 | nuclear repulsion energy = 13.2294312250
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| 50 |
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| 51 | integral intermediate storage = 959288 bytes
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| 52 | integral cache = 31037352 bytes
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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 /usr/local/mpqc/2.3.0-alpha/share/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_dyn
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| 91 | restart_file = mbpt_mp2r12_ne2_dyn.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 | SCF::compute: energy accuracy = 1.0000000e-08
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| 103 |
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| 104 | nuclear repulsion energy = 13.2294312250
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| 105 |
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| 106 | integral intermediate storage = 1620960 bytes
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| 107 | integral cache = 30372544 bytes
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| 108 | 51682 integrals
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| 109 | iter 1 energy = -256.9775358177 delta = 2.17351e-01
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| 110 | 51682 integrals
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| 111 | iter 2 energy = -256.9775488762 delta = 3.11973e-04
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| 112 | 51682 integrals
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| 113 | iter 3 energy = -256.9775511147 delta = 9.23242e-05
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| 114 | 51682 integrals
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| 115 | iter 4 energy = -256.9775511437 delta = 1.51760e-05
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| 116 | 51682 integrals
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| 117 | iter 5 energy = -256.9775511437 delta = 4.97429e-07
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| 118 |
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| 119 | HOMO is 3 B1u = -0.832023
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| 120 | LUMO is 4 Ag = 1.693929
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| 121 |
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| 122 | total scf energy = -256.9775511437
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| 123 |
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| 124 | Orthogonalizing basis for space ABS:
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| 125 | Using symmetric orthogonalization.
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| 126 | n(basis): 11 2 5 5 2 11 5 5
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| 127 | Maximum orthogonalization residual = 2.2175
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| 128 | Minimum orthogonalization residual = 0.0929352
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| 129 | Orthogonalizing basis for space OBS+ABS:
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| 130 | WARNING: 28 basis functions ignored in symmetric orthogonalization.
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| 131 | Using symmetric orthogonalization.
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| 132 | n(basis): 18 3 8 8 3 18 8 8
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| 133 | Maximum orthogonalization residual = 3.82645
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| 134 | Minimum orthogonalization residual = 0.155624
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| 135 |
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| 136 | Entered OBS A (GEBC) intermediates evaluator
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| 137 | Entered (ip|jq) integrals evaluator (transform type ikjy)
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| 138 | Memory available per node: 32000000 Bytes
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| 139 | Static memory used per node: 1774656 Bytes
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| 140 | Total memory used per node: 3255072 Bytes
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| 141 | Memory required for one pass: 3255072 Bytes
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| 142 | Minimum memory required: 1966176 Bytes
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| 143 | Number of passes: 1
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| 144 | Batch size: 8
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| 145 | Beginning pass 1
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| 146 | Begin loop over shells (ints, 1+2+3 q.t.)
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| 147 | working on shell pair ( 0 0), 0.000% complete (0 of 55)
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| 148 | working on shell pair ( 3 0), 10.909% complete (6 of 55)
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| 149 | working on shell pair ( 4 2), 21.818% complete (12 of 55)
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| 150 | working on shell pair ( 5 3), 32.727% complete (18 of 55)
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| 151 | working on shell pair ( 6 3), 43.636% complete (24 of 55)
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| 152 | working on shell pair ( 7 2), 54.545% complete (30 of 55)
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| 153 | working on shell pair ( 8 0), 65.455% complete (36 of 55)
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| 154 | working on shell pair ( 8 6), 76.364% complete (42 of 55)
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| 155 | working on shell pair ( 9 3), 87.273% complete (48 of 55)
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| 156 | working on shell pair ( 9 9), 98.182% complete (54 of 55)
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| 157 | End of loop over shells
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| 158 | Begin fourth q.t.
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| 159 | End of fourth q.t.
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| 160 | Exited (ip|jq) integrals evaluator (transform type ikjy)
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| 161 | Detecting non-totally-symmetric integrals ... none
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| 162 | Begin computation of intermediates
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| 163 | Computing intermediates on 1 processors
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| 164 | End of computation of intermediates
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| 165 | Exited OBS A (GEBC) intermediates evaluator
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| 166 |
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| 167 | Entered ABS A (GEBC) intermediates evaluator
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| 168 | Entered (ik|jy) integrals evaluator (transform type ikjy)
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| 169 | Memory available per node: 32000000 Bytes
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| 170 | Static memory used per node: 1788000 Bytes
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| 171 | Total memory used per node: 2977360 Bytes
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| 172 | Memory required for one pass: 2977360 Bytes
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| 173 | Minimum memory required: 1940240 Bytes
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| 174 | Number of passes: 1
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| 175 | Batch size: 8
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| 176 | Beginning pass 1
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| 177 | Begin loop over shells (ints, 1+2+3 q.t.)
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| 178 | working on shell pair ( 0 0), 0.000% complete (0 of 160)
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| 179 | working on shell pair ( 1 6), 10.000% complete (16 of 160)
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| 180 | working on shell pair ( 3 2), 20.000% complete (32 of 160)
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| 181 | working on shell pair ( 4 8), 30.000% complete (48 of 160)
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| 182 | working on shell pair ( 6 4), 40.000% complete (64 of 160)
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| 183 | working on shell pair ( 8 0), 50.000% complete (80 of 160)
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| 184 | working on shell pair ( 9 6), 60.000% complete (96 of 160)
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| 185 | working on shell pair ( 11 2), 70.000% complete (112 of 160)
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| 186 | working on shell pair ( 12 8), 80.000% complete (128 of 160)
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| 187 | working on shell pair ( 14 4), 90.000% complete (144 of 160)
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| 188 | End of loop over shells
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| 189 | Begin fourth q.t.
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| 190 | End of fourth q.t.
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| 191 | Exited (ik|jy) integrals evaluator (transform type ikjy)
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| 192 | Detecting non-totally-symmetric integrals ... none
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| 193 | Begin computation of intermediates
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| 194 | Computing intermediates on 1 processors
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| 195 | End of computation of intermediates
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| 196 | Exited ABS A (GEBC) intermediates evaluator
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| 197 |
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| 198 | Singlet MBPT2-R12/A pair energies:
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| 199 | i j mp2(ij) r12(ij) mp2-r12(ij)
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| 200 | ----- ----- ------------ ------------ ------------
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| 201 | 1 1 -0.003634500 -0.002340829 -0.005975330
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| 202 | 2 1 -0.007269016 -0.004680225 -0.011949241
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| 203 | 2 2 -0.003634523 -0.002340088 -0.005974611
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| 204 | 3 1 -0.003896457 -0.005048885 -0.008945342
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| 205 | 3 2 -0.003896471 -0.005047718 -0.008944189
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| 206 | 3 3 -0.008087392 -0.004321179 -0.012408571
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| 207 | 4 1 -0.003897012 -0.005045749 -0.008942761
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| 208 | 4 2 -0.003897032 -0.005045403 -0.008942436
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| 209 | 4 3 -0.005028288 -0.004141801 -0.009170089
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| 210 | 4 4 -0.008089158 -0.004309214 -0.012398371
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| 211 | 5 1 -0.003897012 -0.005045749 -0.008942761
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| 212 | 5 2 -0.003897032 -0.005045403 -0.008942436
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| 213 | 5 3 -0.005028288 -0.004141801 -0.009170089
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| 214 | 5 4 -0.005028969 -0.004135858 -0.009164827
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| 215 | 5 5 -0.008089158 -0.004309214 -0.012398371
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| 216 | 6 1 -0.003897066 -0.005044232 -0.008941299
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| 217 | 6 2 -0.003897089 -0.005043982 -0.008941072
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| 218 | 6 3 -0.005028342 -0.004140799 -0.009169141
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| 219 | 6 4 -0.005029032 -0.004134803 -0.009163835
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| 220 | 6 5 -0.016178428 -0.008613654 -0.024792082
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| 221 | 6 6 -0.008089340 -0.004307087 -0.012396426
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| 222 | 7 1 -0.003897066 -0.005044232 -0.008941299
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| 223 | 7 2 -0.003897089 -0.005043982 -0.008941072
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| 224 | 7 3 -0.005028342 -0.004140799 -0.009169141
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| 225 | 7 4 -0.016178428 -0.008613654 -0.024792082
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| 226 | 7 5 -0.005029032 -0.004134803 -0.009163835
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| 227 | 7 6 -0.005029108 -0.004133841 -0.009162949
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| 228 | 7 7 -0.008089340 -0.004307087 -0.012396426
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| 229 | 8 1 -0.003897636 -0.005046098 -0.008943734
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| 230 | 8 2 -0.003897666 -0.005045735 -0.008943402
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| 231 | 8 3 -0.016178426 -0.008630956 -0.024809383
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| 232 | 8 4 -0.005029751 -0.004140345 -0.009170096
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| 233 | 8 5 -0.005029751 -0.004140345 -0.009170096
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| 234 | 8 6 -0.005029830 -0.004139463 -0.009169293
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| 235 | 8 7 -0.005029830 -0.004139463 -0.009169293
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| 236 | 8 8 -0.008091226 -0.004318919 -0.012410145
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| 237 |
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| 238 | Triplet MBPT2-R12/A pair energies:
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| 239 | i j mp2(ij) r12(ij) mp2-r12(ij)
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| 240 | ----- ----- ------------ ------------ ------------
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| 241 | 2 1 -0.000000023 -0.000001862 -0.000001884
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| 242 | 3 1 -0.002454676 -0.002311321 -0.004765997
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| 243 | 3 2 -0.002454725 -0.002311963 -0.004766688
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| 244 | 4 1 -0.002455084 -0.002303613 -0.004758697
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| 245 | 4 2 -0.002455110 -0.002302779 -0.004757890
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| 246 | 4 3 -0.010237253 -0.002563428 -0.012800682
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| 247 | 5 1 -0.002455084 -0.002303613 -0.004758697
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| 248 | 5 2 -0.002455110 -0.002302779 -0.004757890
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| 249 | 5 3 -0.010237253 -0.002563428 -0.012800682
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| 250 | 5 4 -0.010238627 -0.002551181 -0.012789808
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| 251 | 6 1 -0.002455129 -0.002302448 -0.004757577
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| 252 | 6 2 -0.002455149 -0.002301555 -0.004756703
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| 253 | 6 3 -0.010237433 -0.002562487 -0.012799920
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| 254 | 6 4 -0.010238785 -0.002550267 -0.012789052
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| 255 | 6 5 -0.000000208 -0.000007775 -0.000007983
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| 256 | 7 1 -0.002455129 -0.002302448 -0.004757577
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| 257 | 7 2 -0.002455149 -0.002301555 -0.004756703
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| 258 | 7 3 -0.010237433 -0.002562487 -0.012799920
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| 259 | 7 4 -0.000000208 -0.000007775 -0.000007983
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| 260 | 7 5 -0.010238785 -0.002550267 -0.012789052
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| 261 | 7 6 -0.010238905 -0.002549406 -0.012788311
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| 262 | 8 1 -0.002455581 -0.002310501 -0.004766082
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| 263 | 8 2 -0.002455580 -0.002310003 -0.004765584
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| 264 | 8 3 -0.000000562 -0.000025524 -0.000026087
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| 265 | 8 4 -0.010240260 -0.002561780 -0.012802039
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| 266 | 8 5 -0.010240260 -0.002561780 -0.012802039
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| 267 | 8 6 -0.010240363 -0.002561222 -0.012801585
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| 268 | 8 7 -0.010240363 -0.002561222 -0.012801585
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| 269 |
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| 270 | Singlet MP2 correlation energy [au]: -0.218722128926
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| 271 | Triplet MP2 correlation energy [au]: -0.152328227441
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| 272 | Singlet (MP2)-R12/ A correlation energy [au]: -0.171303395256
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| 273 | Triplet (MP2)-R12/ A correlation energy [au]: -0.058406466573
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| 274 | Singlet MP2-R12/ A correlation energy [au]: -0.390025524182
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| 275 | Triplet MP2-R12/ A correlation energy [au]: -0.210734694014
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| 276 |
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| 277 | RHF energy [au]: -256.977551143728
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| 278 | MP2 correlation energy [au]: -0.371050356368
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| 279 | (MBPT2)-R12/ A correlation energy [au]: -0.229709861829
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| 280 | MBPT2-R12/ A correlation energy [au]: -0.600760218196
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| 281 | MBPT2-R12/ A energy [au]: -257.578311361924
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| 282 |
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| 283 |
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| 284 | Value of the MolecularEnergy: -257.5783113619
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| 285 |
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| 286 | MBPT2_R12:
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| 287 | GBC assumed: true
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| 288 | EBC assumed: true
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| 289 | ABS method variant: ABS (Klopper and Samson)
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| 290 | Standard Approximation: A
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| 291 | Spin-adapted algorithm: true
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| 292 | How to Store Transformed Integrals: mem_posix
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| 293 |
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| 294 | Transformed Integrals file: mbpt_mp2r12_ne2_dyn.r12ints.dat
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| 295 |
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| 296 | Auxiliary Basis Set (ABS):
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| 297 | GaussianBasisSet:
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| 298 | nbasis = 46
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| 299 | nshell = 16
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| 300 | nprim = 34
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| 301 | name = "aug-cc-pVDZ"
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| 302 |
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| 303 | Virtuals Basis Set (VBS):
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| 304 | GaussianBasisSet:
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| 305 | nbasis = 28
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| 306 | nshell = 10
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| 307 | nprim = 28
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| 308 | name = "cc-pVDZ"
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| 309 |
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| 310 | MBPT2:
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| 311 | Function Parameters:
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| 312 | value_accuracy = 3.369651e-07 (1.000000e-06) (computed)
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| 313 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 314 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 315 |
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| 316 | Molecular Coordinates:
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| 317 | IntMolecularCoor Parameters:
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| 318 | update_bmat = no
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| 319 | scale_bonds = 1
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| 320 | scale_bends = 1
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| 321 | scale_tors = 1
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| 322 | scale_outs = 1
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| 323 | symmetry_tolerance = 1.000000e-05
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| 324 | simple_tolerance = 1.000000e-03
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| 325 | coordinate_tolerance = 1.000000e-07
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| 326 | have_fixed_values = 0
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| 327 | max_update_steps = 100
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| 328 | max_update_disp = 0.500000
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| 329 | have_fixed_values = 0
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| 330 |
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| 331 | Molecular formula: Ne2
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| 332 | molecule<Molecule>: (
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| 333 | symmetry = d2h
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| 334 | unit = "angstrom"
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| 335 | { n atoms geometry }={
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| 336 | 1 Ne [ 0.0000000000 0.0000000000 2.0000000000]
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| 337 | 2 Ne [ 0.0000000000 0.0000000000 -2.0000000000]
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| 338 | }
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| 339 | )
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| 340 | Atomic Masses:
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| 341 | 19.99244 19.99244
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| 342 |
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| 343 | Bonds:
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| 344 | STRE s1 4.00000 1 2 Ne-Ne
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| 345 |
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| 346 | SymmMolecularCoor Parameters:
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| 347 | change_coordinates = no
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| 348 | transform_hessian = yes
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| 349 | max_kappa2 = 10.000000
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| 350 |
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| 351 | Electronic basis:
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| 352 | GaussianBasisSet:
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| 353 | nbasis = 28
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| 354 | nshell = 10
|
|---|
| 355 | nprim = 28
|
|---|
| 356 | name = "cc-pVDZ"
|
|---|
| 357 | Reference Wavefunction:
|
|---|
| 358 | Function Parameters:
|
|---|
| 359 | value_accuracy = 3.369651e-09 (1.000000e-08) (computed)
|
|---|
| 360 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
|
|---|
| 361 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 362 |
|
|---|
| 363 | Molecule:
|
|---|
| 364 | Molecular formula: Ne2
|
|---|
| 365 | molecule<Molecule>: (
|
|---|
| 366 | symmetry = d2h
|
|---|
| 367 | unit = "angstrom"
|
|---|
| 368 | { n atoms geometry }={
|
|---|
| 369 | 1 Ne [ 0.0000000000 0.0000000000 2.0000000000]
|
|---|
| 370 | 2 Ne [ 0.0000000000 0.0000000000 -2.0000000000]
|
|---|
| 371 | }
|
|---|
| 372 | )
|
|---|
| 373 | Atomic Masses:
|
|---|
| 374 | 19.99244 19.99244
|
|---|
| 375 |
|
|---|
| 376 | Electronic basis:
|
|---|
| 377 | GaussianBasisSet:
|
|---|
| 378 | nbasis = 28
|
|---|
| 379 | nshell = 10
|
|---|
| 380 | nprim = 28
|
|---|
| 381 | name = "cc-pVDZ"
|
|---|
| 382 | SCF Parameters:
|
|---|
| 383 | maxiter = 40
|
|---|
| 384 | density_reset_frequency = 10
|
|---|
| 385 | level_shift = 0.000000
|
|---|
| 386 |
|
|---|
| 387 | CLSCF Parameters:
|
|---|
| 388 | charge = 0
|
|---|
| 389 | ndocc = 10
|
|---|
| 390 | docc = [ 3 0 1 1 0 3 1 1 ]
|
|---|
| 391 |
|
|---|
| 392 |
|
|---|
| 393 | The following keywords in "mbpt_mp2r12_ne2_dyn.in" were ignored:
|
|---|
| 394 | mpqc:mole:reference:guess_wavefunction:multiplicity
|
|---|
| 395 | mpqc:mole:reference:multiplicity
|
|---|
| 396 |
|
|---|
| 397 | CPU Wall
|
|---|
| 398 | mpqc: 6.48 6.64
|
|---|
| 399 | calc: 5.93 6.07
|
|---|
| 400 | mp2-r12/a energy: 5.93 6.07
|
|---|
| 401 | mp2-r12/a pair energies: 0.02 0.02
|
|---|
| 402 | mp2-r12a intermeds: 4.34 4.45
|
|---|
| 403 | intermediates: 0.18 0.18
|
|---|
| 404 | MO ints contraction: 0.14 0.14
|
|---|
| 405 | MO ints retrieve: 0.00 0.00
|
|---|
| 406 | tbint_tform_ikjy (ik|jy): 2.68 2.75
|
|---|
| 407 | mp2-r12/a passes: 2.68 2.75
|
|---|
| 408 | 4. q.t.: 0.01 0.01
|
|---|
| 409 | MO ints store: 0.00 0.00
|
|---|
| 410 | ints+1qt+2qt+3qt: 2.67 2.74
|
|---|
| 411 | tbint_tform_ikjy (ip|jq): 1.48 1.51
|
|---|
| 412 | mp2-r12/a passes: 1.47 1.51
|
|---|
| 413 | 4. q.t.: 0.01 0.01
|
|---|
| 414 | MO ints store: 0.00 0.00
|
|---|
| 415 | ints+1qt+2qt+3qt: 1.46 1.50
|
|---|
| 416 | vector: 1.34 1.37
|
|---|
| 417 | density: 0.00 0.00
|
|---|
| 418 | evals: 0.00 0.00
|
|---|
| 419 | extrap: 0.01 0.01
|
|---|
| 420 | fock: 1.33 1.36
|
|---|
| 421 | accum: 0.00 0.00
|
|---|
| 422 | ao_gmat: 1.29 1.32
|
|---|
| 423 | start thread: 1.29 1.32
|
|---|
| 424 | stop thread: 0.00 0.00
|
|---|
| 425 | init pmax: 0.00 0.00
|
|---|
| 426 | local data: 0.00 0.00
|
|---|
| 427 | setup: 0.01 0.02
|
|---|
| 428 | sum: 0.00 0.00
|
|---|
| 429 | symm: 0.02 0.02
|
|---|
| 430 | input: 0.55 0.57
|
|---|
| 431 | vector: 0.41 0.43
|
|---|
| 432 | density: 0.00 0.00
|
|---|
| 433 | evals: 0.00 0.00
|
|---|
| 434 | extrap: 0.01 0.01
|
|---|
| 435 | fock: 0.39 0.41
|
|---|
| 436 | accum: 0.00 0.00
|
|---|
| 437 | ao_gmat: 0.36 0.37
|
|---|
| 438 | start thread: 0.36 0.37
|
|---|
| 439 | stop thread: 0.00 0.00
|
|---|
| 440 | init pmax: 0.00 0.00
|
|---|
| 441 | local data: 0.00 0.00
|
|---|
| 442 | setup: 0.01 0.01
|
|---|
| 443 | sum: 0.00 0.00
|
|---|
| 444 | symm: 0.02 0.02
|
|---|
| 445 |
|
|---|
| 446 | End Time: Fri Jul 8 08:53:54 2005
|
|---|
| 447 |
|
|---|
