| [0b990d] | 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 14:02:22 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 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.
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| 15 |
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| 16 | CLSCF::init: total charge = 0
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| 17 |
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| 18 | Starting from core Hamiltonian guess
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| 19 |
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| 20 | Using symmetric orthogonalization.
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| 21 | n(SO): 7 4 0 2 0 2 7 4
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| 22 | Maximum orthogonalization residual = 3.24125
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| 23 | Minimum orthogonalization residual = 0.0547209
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| 24 | docc = [ 3 1 0 0 0 1 2 1 ]
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| 25 | nbasis = 26
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| 26 |
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| 27 | Molecular formula C2H4
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| 28 |
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| 29 | MPQC options:
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| 30 | matrixkit = <ReplSCMatrixKit>
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| 31 | filename = mbpt_mp2mem_mp
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| 32 | restart_file = mbpt_mp2mem_mp.ckpt
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| 33 | restart = no
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| 34 | checkpoint = yes
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| 35 | savestate = no
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| 36 | do_energy = yes
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| 37 | do_gradient = no
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| 38 | optimize = no
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| 39 | write_pdb = no
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| 40 | print_mole = yes
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| 41 | print_timings = yes
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| 42 |
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| 43 | Entered memgrp based MP2 routine
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| 44 | nproc = 1
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| 45 | Memory available per node: 100000 Bytes
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| 46 | Static memory used per node: 7072 Bytes
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| 47 | Total memory used per node: 62128 Bytes
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| 48 | Memory required for one pass: 312768 Bytes
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| 49 | Minimum memory required: 62128 Bytes
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| 50 | Batch size: 1
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| 51 | npass rest nbasis nshell nfuncmax
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| 52 | 6 0 26 14 4
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| 53 | nocc nvir nfzc nfzv
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| 54 | 8 18 2 2
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| 55 |
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| 56 | SCF::compute: energy accuracy = 1.0000000e-08
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| 57 |
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| 58 | integral intermediate storage = 80610 bytes
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| 59 | integral cache = 15913774 bytes
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| 60 | nuclear repulsion energy = 26.3555332531
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| 61 |
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| 62 | 21556 integrals
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| 63 | iter 1 energy = -76.8243749043 delta = 1.79716e-01
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| 64 | 22939 integrals
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| 65 | iter 2 energy = -77.3365579427 delta = 6.02281e-02
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| 66 | 21920 integrals
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| 67 | iter 3 energy = -77.3520793275 delta = 1.29418e-02
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| 68 | 23332 integrals
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| 69 | iter 4 energy = -77.3534382711 delta = 3.38740e-03
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| 70 | 22096 integrals
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| 71 | iter 5 energy = -77.3535159962 delta = 1.09708e-03
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| 72 | 23565 integrals
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| 73 | iter 6 energy = -77.3535183440 delta = 1.78527e-04
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| 74 | 23797 integrals
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| 75 | iter 7 energy = -77.3535183577 delta = 9.39277e-06
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| 76 | 21928 integrals
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| 77 | iter 8 energy = -77.3535183571 delta = 2.70518e-06
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| 78 | 24144 integrals
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| 79 | iter 9 energy = -77.3535183581 delta = 3.21725e-07
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| 80 | 24269 integrals
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| 81 | iter 10 energy = -77.3535183581 delta = 1.52249e-08
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| 82 |
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| 83 | HOMO is 1 B1u = -0.270241
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| 84 | LUMO is 1 B3g = 0.056498
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| 85 |
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| 86 | total scf energy = -77.3535183581
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| 87 |
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| 88 | Memory used for integral intermediates: 80610 Bytes
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| 89 | Memory used for integral storage: 0 Bytes
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| 90 | Size of global distributed array: 43264 Bytes
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| 91 | Beginning pass 1
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| 92 | Begin loop over shells (erep, 1.+2. q.t.)
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| 93 | working on shell pair ( 0 0), 1.9% complete
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| 94 | working on shell pair ( 4 0), 11.5% complete
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| 95 | working on shell pair ( 5 5), 21.2% complete
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| 96 | working on shell pair ( 7 2), 30.8% complete
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| 97 | working on shell pair ( 8 4), 40.4% complete
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| 98 | working on shell pair ( 9 5), 50.0% complete
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| 99 | working on shell pair ( 10 5), 59.6% complete
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| 100 | working on shell pair ( 11 4), 69.2% complete
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| 101 | working on shell pair ( 12 2), 78.8% complete
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| 102 | working on shell pair ( 12 12), 88.5% complete
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| 103 | working on shell pair ( 13 9), 98.1% complete
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| 104 | End of loop over shells
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| 105 | Begin third q.t.
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| 106 | End of third q.t.
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| 107 | Begin fourth q.t.
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| 108 | End of fourth q.t.
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| 109 | Partial correlation energy for pass 0:
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| 110 | restart_ecorr = -0.01688000487494
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| 111 | restart_orbital_memgrp = 1
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| 112 | Beginning pass 2
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| 113 | Begin loop over shells (erep, 1.+2. q.t.)
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| 114 | working on shell pair ( 0 0), 1.9% complete
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| 115 | working on shell pair ( 4 0), 11.5% complete
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| 116 | working on shell pair ( 5 5), 21.2% complete
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| 117 | working on shell pair ( 7 2), 30.8% complete
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| 118 | working on shell pair ( 8 4), 40.4% complete
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| 119 | working on shell pair ( 9 5), 50.0% complete
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| 120 | working on shell pair ( 10 5), 59.6% complete
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| 121 | working on shell pair ( 11 4), 69.2% complete
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| 122 | working on shell pair ( 12 2), 78.8% complete
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| 123 | working on shell pair ( 12 12), 88.5% complete
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| 124 | working on shell pair ( 13 9), 98.1% complete
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| 125 | End of loop over shells
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| 126 | Begin third q.t.
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| 127 | End of third q.t.
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| 128 | Begin fourth q.t.
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| 129 | End of fourth q.t.
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| 130 | Partial correlation energy for pass 1:
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| 131 | restart_ecorr = -0.03532151540345
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| 132 | restart_orbital_memgrp = 2
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| 133 | Beginning pass 3
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| 134 | Begin loop over shells (erep, 1.+2. q.t.)
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| 135 | working on shell pair ( 0 0), 1.9% complete
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| 136 | working on shell pair ( 4 0), 11.5% complete
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| 137 | working on shell pair ( 5 5), 21.2% complete
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| 138 | working on shell pair ( 7 2), 30.8% complete
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| 139 | working on shell pair ( 8 4), 40.4% complete
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| 140 | working on shell pair ( 9 5), 50.0% complete
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| 141 | working on shell pair ( 10 5), 59.6% complete
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| 142 | working on shell pair ( 11 4), 69.2% complete
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| 143 | working on shell pair ( 12 2), 78.8% complete
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| 144 | working on shell pair ( 12 12), 88.5% complete
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| 145 | working on shell pair ( 13 9), 98.1% complete
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| 146 | End of loop over shells
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| 147 | Begin third q.t.
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| 148 | End of third q.t.
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| 149 | Begin fourth q.t.
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| 150 | End of fourth q.t.
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| 151 | Partial correlation energy for pass 2:
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| 152 | restart_ecorr = -0.06189840645042
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| 153 | restart_orbital_memgrp = 3
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| 154 | Beginning pass 4
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| 155 | Begin loop over shells (erep, 1.+2. q.t.)
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| 156 | working on shell pair ( 0 0), 1.9% complete
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| 157 | working on shell pair ( 4 0), 11.5% complete
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| 158 | working on shell pair ( 5 5), 21.2% complete
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| 159 | working on shell pair ( 7 2), 30.8% complete
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| 160 | working on shell pair ( 8 4), 40.4% complete
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| 161 | working on shell pair ( 9 5), 50.0% complete
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| 162 | working on shell pair ( 10 5), 59.6% complete
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| 163 | working on shell pair ( 11 4), 69.2% complete
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| 164 | working on shell pair ( 12 2), 78.8% complete
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| 165 | working on shell pair ( 12 12), 88.5% complete
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| 166 | working on shell pair ( 13 9), 98.1% complete
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| 167 | End of loop over shells
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| 168 | Begin third q.t.
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| 169 | End of third q.t.
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| 170 | Begin fourth q.t.
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| 171 | End of fourth q.t.
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| 172 | Partial correlation energy for pass 3:
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| 173 | restart_ecorr = -0.08982550330383
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| 174 | restart_orbital_memgrp = 4
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| 175 | Beginning pass 5
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| 176 | Begin loop over shells (erep, 1.+2. q.t.)
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| 177 | working on shell pair ( 0 0), 1.9% complete
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| 178 | working on shell pair ( 4 0), 11.5% complete
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| 179 | working on shell pair ( 5 5), 21.2% complete
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| 180 | working on shell pair ( 7 2), 30.8% complete
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| 181 | working on shell pair ( 8 4), 40.4% complete
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| 182 | working on shell pair ( 9 5), 50.0% complete
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| 183 | working on shell pair ( 10 5), 59.6% complete
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| 184 | working on shell pair ( 11 4), 69.2% complete
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| 185 | working on shell pair ( 12 2), 78.8% complete
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| 186 | working on shell pair ( 12 12), 88.5% complete
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| 187 | working on shell pair ( 13 9), 98.1% complete
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| 188 | End of loop over shells
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| 189 | Begin third q.t.
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| 190 | End of third q.t.
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| 191 | Begin fourth q.t.
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| 192 | End of fourth q.t.
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| 193 | Partial correlation energy for pass 4:
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| 194 | restart_ecorr = -0.14786828408358
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| 195 | restart_orbital_memgrp = 5
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| 196 | Beginning pass 6
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| 197 | Begin loop over shells (erep, 1.+2. q.t.)
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| 198 | working on shell pair ( 0 0), 1.9% complete
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| 199 | working on shell pair ( 4 0), 11.5% complete
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| 200 | working on shell pair ( 5 5), 21.2% complete
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| 201 | working on shell pair ( 7 2), 30.8% complete
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| 202 | working on shell pair ( 8 4), 40.4% complete
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| 203 | working on shell pair ( 9 5), 50.0% complete
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| 204 | working on shell pair ( 10 5), 59.6% complete
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| 205 | working on shell pair ( 11 4), 69.2% complete
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| 206 | working on shell pair ( 12 2), 78.8% complete
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| 207 | working on shell pair ( 12 12), 88.5% complete
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| 208 | working on shell pair ( 13 9), 98.1% complete
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| 209 | End of loop over shells
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| 210 | Begin third q.t.
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| 211 | End of third q.t.
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| 212 | Begin fourth q.t.
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| 213 | End of fourth q.t.
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| 214 |
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| 215 | Largest first order coefficients (unique):
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| 216 | 1 -0.22717887 1 B1u 1 B1u -> 1 B3g 1 B3g (+-+-)
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| 217 | 2 0.09715165 1 B1u 3 Ag -> 1 B3g 3 B2u (+-+-)
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| 218 | 3 -0.08412658 1 B1u 3 Ag -> 3 B2u 1 B3g (++++)
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| 219 | 4 -0.07309950 3 Ag 3 Ag -> 3 B2u 3 B2u (+-+-)
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| 220 | 5 0.05129496 1 B1u 3 Ag -> 1 B3g 4 B2u (+-+-)
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| 221 | 6 -0.04576683 1 B1u 3 Ag -> 4 B2u 1 B3g (++++)
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| 222 | 7 -0.03475816 3 Ag 3 Ag -> 4 B2u 3 B2u (+-+-)
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| 223 | 8 0.03251121 1 B1u 2 Ag -> 1 B3g 3 B2u (+-+-)
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| 224 | 9 -0.03019890 1 B1u 1 B1u -> 3 B2u 3 B2u (+-+-)
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| 225 | 10 -0.02875342 1 B1u 1 B1u -> 2 B3g 1 B3g (+-+-)
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| 226 |
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| 227 | RHF energy [au]: -77.353518358080
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| 228 | MP2 correlation energy [au]: -0.230277727096
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| 229 | MP2 energy [au]: -77.583796085177
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| 230 |
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| 231 | Value of the MolecularEnergy: -77.5837960852
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| 232 |
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| 233 | MBPT2:
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| 234 | Function Parameters:
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| 235 | value_accuracy = 5.782629e-07 (1.000000e-06) (computed)
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| 236 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 237 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 238 |
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| 239 | Molecule:
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| 240 | Molecular formula: C2H4
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| 241 | molecule<Molecule>: (
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| 242 | symmetry = d2h
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| 243 | unit = "angstrom"
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| 244 | { n atoms geometry }={
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| 245 | 1 C [ -0.0000000000 1.0094000000 0.0000000000]
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| 246 | 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
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| 247 | 3 H [ 0.9174000000 1.6662000000 0.0000000000]
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| 248 | 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
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| 249 | 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
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| 250 | 6 H [ -0.9174000000 1.6662000000 0.0000000000]
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| 251 | }
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| 252 | )
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| 253 | Atomic Masses:
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| 254 | 12.00000 12.00000 1.00783 1.00783 1.00783
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| 255 | 1.00783
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| 256 |
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| 257 | GaussianBasisSet:
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| 258 | nbasis = 26
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| 259 | nshell = 14
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| 260 | nprim = 24
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| 261 | name = "3-21G"
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| 262 | Reference Wavefunction:
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| 263 | Function Parameters:
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| 264 | value_accuracy = 5.782629e-09 (1.000000e-08) (computed)
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| 265 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 266 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 267 |
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| 268 | Molecule:
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| 269 | Molecular formula: C2H4
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| 270 | molecule<Molecule>: (
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| 271 | symmetry = d2h
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| 272 | unit = "angstrom"
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| 273 | { n atoms geometry }={
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| 274 | 1 C [ -0.0000000000 1.0094000000 0.0000000000]
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| 275 | 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
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| 276 | 3 H [ 0.9174000000 1.6662000000 0.0000000000]
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| 277 | 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
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| 278 | 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
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| 279 | 6 H [ -0.9174000000 1.6662000000 0.0000000000]
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| 280 | }
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| 281 | )
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| 282 | Atomic Masses:
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| 283 | 12.00000 12.00000 1.00783 1.00783 1.00783
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| 284 | 1.00783
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| 285 |
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| 286 | GaussianBasisSet:
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| 287 | nbasis = 26
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| 288 | nshell = 14
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| 289 | nprim = 24
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| 290 | name = "3-21G"
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| 291 | SCF Parameters:
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| 292 | maxiter = 40
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| 293 | density_reset_frequency = 10
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| 294 | level_shift = 0.000000
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| 295 |
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| 296 | CLSCF Parameters:
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| 297 | charge = 0
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| 298 | ndocc = 8
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| 299 | docc = [ 3 1 0 0 0 1 2 1 ]
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| 300 |
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| 301 |
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| 302 | CPU Wall
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| 303 | mpqc: 0.95 0.97
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| 304 | calc: 0.83 0.84
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| 305 | mp2-mem: 0.83 0.84
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| 306 | mp2 passes: 0.58 0.61
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| 307 | 3. q.t.: 0.00 0.01
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| 308 | 4. q.t.: 0.01 0.00
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| 309 | compute ecorr: 0.00 0.00
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| 310 | divide (ia|jb)'s: 0.00 0.00
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| 311 | erep+1.qt+2.qt: 0.57 0.60
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| 312 | vector: 0.23 0.21
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| 313 | density: 0.00 0.00
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| 314 | evals: 0.04 0.01
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| 315 | extrap: 0.01 0.02
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| 316 | fock: 0.16 0.17
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| 317 | accum: 0.00 0.00
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| 318 | ao_gmat: 0.07 0.05
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| 319 | start thread: 0.07 0.04
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| 320 | stop thread: 0.00 0.00
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| 321 | init pmax: 0.00 0.00
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| 322 | local data: 0.00 0.00
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| 323 | setup: 0.05 0.05
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| 324 | sum: 0.00 0.00
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| 325 | symm: 0.04 0.06
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| 326 | input: 0.12 0.12
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| 327 |
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| 328 | End Time: Sat Apr 6 14:02:23 2002
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| 329 |
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