| [398fcd] | 1 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
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| 2 |
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| 3 | MPQC: Massively Parallel Quantum Chemistry
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| 4 | Version 2.1.0-alpha-gcc3
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| 5 |
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| 6 | Machine: i686-pc-linux-gnu
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| 7 | User: cljanss@aros.ca.sandia.gov
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| 8 | Start Time: Sat Apr 6 14:01:40 2002
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| 9 |
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| 10 | Using ProcMessageGrp for message passing (number of nodes = 1).
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| 11 | Using PthreadThreadGrp for threading (number of threads = 2).
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| 12 | Using ProcMemoryGrp for distributed shared memory.
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| 13 | Total number of processors = 2
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| 14 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
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| 15 | Molecule: setting point group to c2v
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| 16 |
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| 17 | IntCoorGen: generated 3 coordinates.
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| 18 | Forming optimization coordinates:
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| 19 | SymmMolecularCoor::form_variable_coordinates()
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| 20 | expected 3 coordinates
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| 21 | found 2 variable coordinates
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| 22 | found 0 constant coordinates
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| 23 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
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| 24 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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| 25 |
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| 26 | USCF::init: total charge = 0
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| 27 |
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| 28 | Starting from core Hamiltonian guess
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| 29 |
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| 30 | Using symmetric orthogonalization.
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| 31 | n(SO): 4 0 1 2
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| 32 | Maximum orthogonalization residual = 1.94235
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| 33 | Minimum orthogonalization residual = 0.275215
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| 34 | alpha = [ 3 0 1 1 ]
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| 35 | beta = [ 2 0 0 1 ]
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| 36 |
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| 37 | USCF::init: total charge = 0
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| 38 |
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| 39 | Projecting guess wavefunction into the present basis set
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| 40 |
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| 41 | SCF::compute: energy accuracy = 1.0000000e-06
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| 42 |
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| 43 | nuclear repulsion energy = 6.0605491858
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| 44 |
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| 45 | iter 1 energy = -38.1820699187 delta = 5.64824e-01
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| 46 | iter 2 energy = -38.4003011385 delta = 1.24674e-01
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| 47 | iter 3 energy = -38.4180544451 delta = 4.28738e-02
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| 48 | iter 4 energy = -38.4207818964 delta = 1.77645e-02
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| 49 | iter 5 energy = -38.4210039537 delta = 4.15403e-03
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| 50 | iter 6 energy = -38.4210309242 delta = 1.17802e-03
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| 51 | iter 7 energy = -38.4210325834 delta = 2.78023e-04
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| 52 | iter 8 energy = -38.4210326590 delta = 6.34829e-05
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| 53 | iter 9 energy = -38.4210326633 delta = 1.34588e-05
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| 54 | iter 10 energy = -38.4210326648 delta = 5.94892e-06
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| 55 | iter 11 energy = -38.4210326652 delta = 3.49557e-06
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| 56 |
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| 57 | <S^2>exact = 2.000000
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| 58 | <S^2> = 2.004930
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| 59 |
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| 60 | total scf energy = -38.4210326652
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| 61 |
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| 62 | Projecting the guess density.
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| 63 |
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| 64 | The number of electrons in the guess density = 5
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| 65 | Using symmetric orthogonalization.
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| 66 | n(SO): 10 1 3 5
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| 67 | Maximum orthogonalization residual = 4.63968
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| 68 | Minimum orthogonalization residual = 0.0296946
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| 69 | The number of electrons in the projected density = 4.99258
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| 70 |
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| 71 | Projecting the guess density.
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| 72 |
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| 73 | The number of electrons in the guess density = 3
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| 74 | The number of electrons in the projected density = 2.99826
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| 75 |
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| 76 | alpha = [ 3 0 1 1 ]
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| 77 | beta = [ 2 0 0 1 ]
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| 78 |
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| 79 | Molecular formula CH2
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| 80 |
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| 81 | MPQC options:
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| 82 | matrixkit = <ReplSCMatrixKit>
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| 83 | filename = input_uksch2
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| 84 | restart_file = input_uksch2.ckpt
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| 85 | restart = no
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| 86 | checkpoint = no
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| 87 | savestate = no
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| 88 | do_energy = yes
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| 89 | do_gradient = no
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| 90 | optimize = yes
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| 91 | write_pdb = no
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| 92 | print_mole = yes
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| 93 | print_timings = yes
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| 94 |
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| 95 | SCF::compute: energy accuracy = 1.0000000e-06
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| 96 |
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| 97 | Initializing ShellExtent
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| 98 | nshell = 8
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| 99 | ncell = 30690
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| 100 | ave nsh/cell = 1.81848
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| 101 | max nsh/cell = 8
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| 102 | nuclear repulsion energy = 6.0605491858
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| 103 |
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| 104 | Total integration points = 4049
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| 105 | Integrated electron density error = -0.000044913903
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| 106 | iter 1 energy = -38.4556148172 delta = 1.79613e-01
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| 107 | Total integration points = 4049
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| 108 | Integrated electron density error = -0.000046651453
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| 109 | iter 2 energy = -38.5204865383 delta = 3.24255e-02
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| 110 | Total integration points = 11317
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| 111 | Integrated electron density error = -0.000000697046
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| 112 | iter 3 energy = -38.5237540605 delta = 7.24829e-03
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| 113 | Total integration points = 11317
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| 114 | Integrated electron density error = -0.000000843293
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| 115 | iter 4 energy = -38.5241969692 delta = 2.43452e-03
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| 116 | Total integration points = 24639
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| 117 | Integrated electron density error = -0.000001515463
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| 118 | iter 5 energy = -38.5242398062 delta = 5.80651e-04
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| 119 | Total integration points = 24639
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| 120 | Integrated electron density error = -0.000001522055
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| 121 | iter 6 energy = -38.5242463322 delta = 1.94528e-04
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| 122 | Total integration points = 46071
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| 123 | Integrated electron density error = -0.000000047775
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| 124 | iter 7 energy = -38.5242481184 delta = 8.10167e-05
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| 125 | Total integration points = 46071
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| 126 | Integrated electron density error = -0.000000047402
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| 127 | iter 8 energy = -38.5242484326 delta = 4.32102e-05
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| 128 | Total integration points = 46071
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| 129 | Integrated electron density error = -0.000000047392
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| 130 | iter 9 energy = -38.5242484720 delta = 1.40486e-05
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| 131 | Total integration points = 46071
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| 132 | Integrated electron density error = -0.000000047379
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| 133 | iter 10 energy = -38.5242484813 delta = 7.96087e-06
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| 134 | Total integration points = 46071
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| 135 | Integrated electron density error = -0.000000047390
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| 136 | iter 11 energy = -38.5242484825 delta = 3.39252e-06
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| 137 | Total integration points = 46071
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| 138 | Integrated electron density error = -0.000000047388
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| 139 | iter 12 energy = -38.5242484826 delta = 1.23865e-06
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| 140 |
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| 141 | <S^2>exact = 2.000000
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| 142 | <S^2> = 2.002970
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| 143 |
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| 144 | total scf energy = -38.5242484826
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| 145 |
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| 146 | SCF::compute: gradient accuracy = 1.0000000e-04
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| 147 |
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| 148 | Initializing ShellExtent
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| 149 | nshell = 8
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| 150 | ncell = 30690
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| 151 | ave nsh/cell = 1.81848
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| 152 | max nsh/cell = 8
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| 153 | Total integration points = 46071
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| 154 | Integrated electron density error = -0.000000088560
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| 155 | Total Gradient:
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| 156 | 1 C 0.0000000000 0.0000000003 -0.0425765177
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| 157 | 2 H 0.0000000000 -0.0216236818 0.0212882588
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| 158 | 3 H -0.0000000000 0.0216236815 0.0212882590
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| 159 |
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| 160 | Max Gradient : 0.0425765177 0.0001000000 no
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| 161 | Max Displacement : 0.1476355068 0.0001000000 no
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| 162 | Gradient*Displace: 0.0143232551 0.0001000000 no
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| 163 |
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| 164 | taking step of size 0.227799
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| 165 |
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| 166 | UKS: changing atomic coordinates:
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| 167 | Molecular formula: CH2
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| 168 | molecule<Molecule>: (
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| 169 | symmetry = c2v
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| 170 | unit = "angstrom"
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| 171 | { n atoms geometry }={
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| 172 | 1 C [ 0.0000000000 0.0000000000 -0.0343178388]
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| 173 | 2 H [ -0.0000000000 0.9351253514 0.5630168521]
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| 174 | 3 H [ -0.0000000000 -0.9351253514 0.5630168521]
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| 175 | }
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| 176 | )
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| 177 | Atomic Masses:
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| 178 | 12.00000 1.00783 1.00783
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| 179 |
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| 180 | SCF::compute: energy accuracy = 5.6985794e-07
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| 181 |
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| 182 | Initializing ShellExtent
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| 183 | nshell = 8
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| 184 | ncell = 30690
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| 185 | ave nsh/cell = 1.8201
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| 186 | max nsh/cell = 8
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| 187 | nuclear repulsion energy = 6.0057118481
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| 188 |
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| 189 | Using symmetric orthogonalization.
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| 190 | n(SO): 10 1 3 5
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| 191 | Maximum orthogonalization residual = 4.58592
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| 192 | Minimum orthogonalization residual = 0.033615
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| 193 | Total integration points = 4049
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| 194 | Integrated electron density error = -0.000010095971
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| 195 | iter 1 energy = -38.5311192563 delta = 1.76464e-01
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| 196 | Total integration points = 11317
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| 197 | Integrated electron density error = 0.000000982084
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| 198 | iter 2 energy = -38.5345637580 delta = 5.37949e-03
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| 199 | Total integration points = 11317
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| 200 | Integrated electron density error = 0.000001063264
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| 201 | iter 3 energy = -38.5347660865 delta = 1.96118e-03
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| 202 | Total integration points = 24639
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| 203 | Integrated electron density error = -0.000000816843
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| 204 | iter 4 energy = -38.5347986033 delta = 6.78889e-04
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| 205 | Total integration points = 24639
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| 206 | Integrated electron density error = -0.000000815949
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| 207 | iter 5 energy = -38.5348044352 delta = 2.81343e-04
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| 208 | Total integration points = 24639
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| 209 | Integrated electron density error = -0.000000815130
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| 210 | iter 6 energy = -38.5348055536 delta = 1.22680e-04
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| 211 | Total integration points = 46071
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| 212 | Integrated electron density error = -0.000000030742
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| 213 | iter 7 energy = -38.5348057347 delta = 5.33447e-05
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| 214 | Total integration points = 46071
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| 215 | Integrated electron density error = -0.000000030516
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| 216 | iter 8 energy = -38.5348057573 delta = 2.14339e-05
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| 217 | Total integration points = 46071
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| 218 | Integrated electron density error = -0.000000030498
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| 219 | iter 9 energy = -38.5348057604 delta = 8.71719e-06
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| 220 | Total integration points = 46071
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| 221 | Integrated electron density error = -0.000000030506
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| 222 | iter 10 energy = -38.5348057609 delta = 3.54272e-06
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| 223 | Total integration points = 46071
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| 224 | Integrated electron density error = -0.000000030508
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| 225 | iter 11 energy = -38.5348057608 delta = 1.45413e-06
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| 226 | Total integration points = 46071
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| 227 | Integrated electron density error = -0.000000030506
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| 228 | iter 12 energy = -38.5348057609 delta = 6.04572e-07
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| 229 |
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| 230 | <S^2>exact = 2.000000
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| 231 | <S^2> = 2.003898
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| 232 |
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| 233 | total scf energy = -38.5348057609
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| 234 |
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| 235 | SCF::compute: gradient accuracy = 5.6985794e-05
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| 236 |
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| 237 | Initializing ShellExtent
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| 238 | nshell = 8
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| 239 | ncell = 30690
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| 240 | ave nsh/cell = 1.8201
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| 241 | max nsh/cell = 8
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| 242 | Total integration points = 46071
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| 243 | Integrated electron density error = -0.000000055919
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| 244 | Total Gradient:
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| 245 | 1 C 0.0000000000 0.0000000002 -0.0292633102
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| 246 | 2 H 0.0000000000 -0.0047125542 0.0146316551
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| 247 | 3 H -0.0000000000 0.0047125541 0.0146316551
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| 248 |
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| 249 | Max Gradient : 0.0292633102 0.0001000000 no
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| 250 | Max Displacement : 0.1478499379 0.0001000000 no
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| 251 | Gradient*Displace: 0.0074081043 0.0001000000 no
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| 252 |
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| 253 | taking step of size 0.233739
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| 254 |
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| 255 | UKS: changing atomic coordinates:
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| 256 | Molecular formula: CH2
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| 257 | molecule<Molecule>: (
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| 258 | symmetry = c2v
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| 259 | unit = "angstrom"
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| 260 | { n atoms geometry }={
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| 261 | 1 C [ 0.0000000000 0.0000000000 0.0439209846]
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| 262 | 2 H [ -0.0000000000 0.9866801744 0.5238974404]
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| 263 | 3 H [ -0.0000000000 -0.9866801744 0.5238974404]
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| 264 | }
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| 265 | )
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| 266 | Atomic Masses:
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| 267 | 12.00000 1.00783 1.00783
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| 268 |
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| 269 | SCF::compute: energy accuracy = 2.4326360e-07
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| 270 |
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| 271 | Initializing ShellExtent
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| 272 | nshell = 8
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| 273 | ncell = 30690
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| 274 | ave nsh/cell = 1.81831
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| 275 | max nsh/cell = 8
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| 276 | nuclear repulsion energy = 6.0555733730
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| 277 |
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| 278 | Using symmetric orthogonalization.
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| 279 | n(SO): 10 1 3 5
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| 280 | Maximum orthogonalization residual = 4.5779
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| 281 | Minimum orthogonalization residual = 0.0364855
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| 282 | Total integration points = 4049
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| 283 | Integrated electron density error = -0.000029233509
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| 284 | iter 1 energy = -38.5350010491 delta = 1.76773e-01
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| 285 | Total integration points = 11317
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| 286 | Integrated electron density error = -0.000000349202
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| 287 | iter 2 energy = -38.5388138684 delta = 6.29342e-03
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| 288 | Total integration points = 11317
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| 289 | Integrated electron density error = -0.000000198600
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| 290 | iter 3 energy = -38.5390912875 delta = 2.43702e-03
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| 291 | Total integration points = 11317
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| 292 | Integrated electron density error = -0.000000140018
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| 293 | iter 4 energy = -38.5391442891 delta = 1.03934e-03
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| 294 | Total integration points = 24639
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| 295 | Integrated electron density error = 0.000000184824
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| 296 | iter 5 energy = -38.5391565689 delta = 4.47449e-04
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| 297 | Total integration points = 24639
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| 298 | Integrated electron density error = 0.000000187839
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| 299 | iter 6 energy = -38.5391589167 delta = 2.15227e-04
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| 300 | Total integration points = 24639
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| 301 | Integrated electron density error = 0.000000188843
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| 302 | iter 7 energy = -38.5391593085 delta = 1.00689e-04
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| 303 | Total integration points = 46071
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| 304 | Integrated electron density error = 0.000000044699
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| 305 | iter 8 energy = -38.5391581543 delta = 4.39798e-05
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| 306 | Total integration points = 46071
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| 307 | Integrated electron density error = 0.000000044842
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| 308 | iter 9 energy = -38.5391581644 delta = 1.86727e-05
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| 309 | Total integration points = 46071
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| 310 | Integrated electron density error = 0.000000044865
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| 311 | iter 10 energy = -38.5391581662 delta = 7.89875e-06
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| 312 | Total integration points = 46071
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| 313 | Integrated electron density error = 0.000000044866
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| 314 | iter 11 energy = -38.5391580863 delta = 3.26599e-06
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| 315 | Total integration points = 46071
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| 316 | Integrated electron density error = 0.000000044870
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| 317 | iter 12 energy = -38.5391580863 delta = 1.38551e-06
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| 318 | Total integration points = 46071
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| 319 | Integrated electron density error = 0.000000044871
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| 320 | iter 13 energy = -38.5391580863 delta = 5.72856e-07
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| 321 |
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| 322 | <S^2>exact = 2.000000
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| 323 | <S^2> = 2.005255
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| 324 |
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| 325 | total scf energy = -38.5391580863
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| 326 |
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| 327 | SCF::compute: gradient accuracy = 2.4326360e-05
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| 328 |
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| 329 | Initializing ShellExtent
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| 330 | nshell = 8
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| 331 | ncell = 30690
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| 332 | ave nsh/cell = 1.81831
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| 333 | max nsh/cell = 8
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| 334 | Total integration points = 46071
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| 335 | Integrated electron density error = 0.000000045049
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| 336 | Total Gradient:
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| 337 | 1 C -0.0000000000 0.0000000001 -0.0054937166
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| 338 | 2 H 0.0000000000 -0.0020458875 0.0027468583
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| 339 | 3 H 0.0000000000 0.0020458875 0.0027468583
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| 340 |
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| 341 | Max Gradient : 0.0054937166 0.0001000000 no
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| 342 | Max Displacement : 0.0410439527 0.0001000000 no
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| 343 | Gradient*Displace: 0.0004519117 0.0001000000 no
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| 344 |
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| 345 | taking step of size 0.065174
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| 346 |
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| 347 | UKS: changing atomic coordinates:
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| 348 | Molecular formula: CH2
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| 349 | molecule<Molecule>: (
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| 350 | symmetry = c2v
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| 351 | unit = "angstrom"
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| 352 | { n atoms geometry }={
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| 353 | 1 C [ 0.0000000000 0.0000000000 0.0656405106]
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| 354 | 2 H [ -0.0000000000 1.0013828472 0.5130376774]
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| 355 | 3 H [ -0.0000000000 -1.0013828472 0.5130376774]
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| 356 | }
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| 357 | )
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| 358 | Atomic Masses:
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| 359 | 12.00000 1.00783 1.00783
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| 360 |
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| 361 | SCF::compute: energy accuracy = 6.5055724e-08
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| 362 |
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| 363 | Initializing ShellExtent
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| 364 | nshell = 8
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| 365 | ncell = 31620
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| 366 | ave nsh/cell = 1.76448
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| 367 | max nsh/cell = 8
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| 368 | nuclear repulsion energy = 6.0540011104
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| 369 |
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| 370 | Using symmetric orthogonalization.
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| 371 | n(SO): 10 1 3 5
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| 372 | Maximum orthogonalization residual = 4.57109
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| 373 | Minimum orthogonalization residual = 0.0374386
|
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| 374 | Total integration points = 4049
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| 375 | Integrated electron density error = -0.000044023414
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| 376 | iter 1 energy = -38.5390630044 delta = 1.75815e-01
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| 377 | Total integration points = 11317
|
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| 378 | Integrated electron density error = -0.000000272520
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| 379 | iter 2 energy = -38.5393967902 delta = 1.63747e-03
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| 380 | Total integration points = 24639
|
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| 381 | Integrated electron density error = 0.000000428050
|
|---|
| 382 | iter 3 energy = -38.5394226424 delta = 6.92019e-04
|
|---|
| 383 | Total integration points = 24639
|
|---|
| 384 | Integrated electron density error = 0.000000430039
|
|---|
| 385 | iter 4 energy = -38.5394274081 delta = 3.07971e-04
|
|---|
| 386 | Total integration points = 24639
|
|---|
| 387 | Integrated electron density error = 0.000000429913
|
|---|
| 388 | iter 5 energy = -38.5394285506 delta = 1.41388e-04
|
|---|
| 389 | Total integration points = 46071
|
|---|
| 390 | Integrated electron density error = 0.000000017698
|
|---|
| 391 | iter 6 energy = -38.5394273086 delta = 7.11733e-05
|
|---|
| 392 | Total integration points = 46071
|
|---|
| 393 | Integrated electron density error = 0.000000017795
|
|---|
| 394 | iter 7 energy = -38.5394273494 delta = 3.38739e-05
|
|---|
| 395 | Total integration points = 46071
|
|---|
| 396 | Integrated electron density error = 0.000000017833
|
|---|
| 397 | iter 8 energy = -38.5394273560 delta = 1.48348e-05
|
|---|
| 398 | Total integration points = 46071
|
|---|
| 399 | Integrated electron density error = 0.000000017837
|
|---|
| 400 | iter 9 energy = -38.5394273572 delta = 6.26681e-06
|
|---|
| 401 | Total integration points = 46071
|
|---|
| 402 | Integrated electron density error = 0.000000017839
|
|---|
| 403 | iter 10 energy = -38.5394273574 delta = 2.79933e-06
|
|---|
| 404 | Total integration points = 46071
|
|---|
| 405 | Integrated electron density error = 0.000000017844
|
|---|
| 406 | iter 11 energy = -38.5394273412 delta = 1.13758e-06
|
|---|
| 407 | Total integration points = 46071
|
|---|
| 408 | Integrated electron density error = 0.000000017847
|
|---|
| 409 | iter 12 energy = -38.5394273412 delta = 4.63036e-07
|
|---|
| 410 | Total integration points = 46071
|
|---|
| 411 | Integrated electron density error = 0.000000017848
|
|---|
| 412 | iter 13 energy = -38.5394273412 delta = 1.81936e-07
|
|---|
| 413 | Total integration points = 46071
|
|---|
| 414 | Integrated electron density error = 0.000000017848
|
|---|
| 415 | iter 14 energy = -38.5394273412 delta = 7.60340e-08
|
|---|
| 416 |
|
|---|
| 417 | <S^2>exact = 2.000000
|
|---|
| 418 | <S^2> = 2.005789
|
|---|
| 419 |
|
|---|
| 420 | total scf energy = -38.5394273412
|
|---|
| 421 |
|
|---|
| 422 | SCF::compute: gradient accuracy = 6.5055724e-06
|
|---|
| 423 |
|
|---|
| 424 | Initializing ShellExtent
|
|---|
| 425 | nshell = 8
|
|---|
| 426 | ncell = 31620
|
|---|
| 427 | ave nsh/cell = 1.76448
|
|---|
| 428 | max nsh/cell = 8
|
|---|
| 429 | Total integration points = 46071
|
|---|
| 430 | Integrated electron density error = 0.000000016105
|
|---|
| 431 | Total Gradient:
|
|---|
| 432 | 1 C -0.0000000000 -0.0000000000 -0.0011801586
|
|---|
| 433 | 2 H 0.0000000000 -0.0003568264 0.0005900793
|
|---|
| 434 | 3 H 0.0000000000 0.0003568264 0.0005900793
|
|---|
| 435 |
|
|---|
| 436 | Max Gradient : 0.0011801586 0.0001000000 no
|
|---|
| 437 | Max Displacement : 0.0106415807 0.0001000000 no
|
|---|
| 438 | Gradient*Displace: 0.0000235696 0.0001000000 yes
|
|---|
| 439 |
|
|---|
| 440 | taking step of size 0.016685
|
|---|
| 441 |
|
|---|
| 442 | UKS: changing atomic coordinates:
|
|---|
| 443 | Molecular formula: CH2
|
|---|
| 444 | molecule<Molecule>: (
|
|---|
| 445 | symmetry = c2v
|
|---|
| 446 | unit = "angstrom"
|
|---|
| 447 | { n atoms geometry }={
|
|---|
| 448 | 1 C [ 0.0000000000 0.0000000000 0.0712717930]
|
|---|
| 449 | 2 H [ -0.0000000000 1.0048912460 0.5102220362]
|
|---|
| 450 | 3 H [ -0.0000000000 -1.0048912460 0.5102220362]
|
|---|
| 451 | }
|
|---|
| 452 | )
|
|---|
| 453 | Atomic Masses:
|
|---|
| 454 | 12.00000 1.00783 1.00783
|
|---|
| 455 |
|
|---|
| 456 | SCF::compute: energy accuracy = 1.2910910e-08
|
|---|
| 457 |
|
|---|
| 458 | Initializing ShellExtent
|
|---|
| 459 | nshell = 8
|
|---|
| 460 | ncell = 31620
|
|---|
| 461 | ave nsh/cell = 1.76369
|
|---|
| 462 | max nsh/cell = 8
|
|---|
| 463 | nuclear repulsion energy = 6.0541572867
|
|---|
| 464 |
|
|---|
| 465 | Using symmetric orthogonalization.
|
|---|
| 466 | n(SO): 10 1 3 5
|
|---|
| 467 | Maximum orthogonalization residual = 4.56963
|
|---|
| 468 | Minimum orthogonalization residual = 0.0376617
|
|---|
| 469 | Total integration points = 4049
|
|---|
| 470 | Integrated electron density error = -0.000048236188
|
|---|
| 471 | iter 1 energy = -38.5394072358 delta = 1.75608e-01
|
|---|
| 472 | Total integration points = 24639
|
|---|
| 473 | Integrated electron density error = 0.000000490534
|
|---|
| 474 | iter 2 energy = -38.5394392760 delta = 4.31013e-04
|
|---|
| 475 | Total integration points = 24639
|
|---|
| 476 | Integrated electron density error = 0.000000492350
|
|---|
| 477 | iter 3 energy = -38.5394410883 delta = 1.83293e-04
|
|---|
| 478 | Total integration points = 46071
|
|---|
| 479 | Integrated electron density error = 0.000000007694
|
|---|
| 480 | iter 4 energy = -38.5394398883 delta = 8.32737e-05
|
|---|
| 481 | Total integration points = 46071
|
|---|
| 482 | Integrated electron density error = 0.000000007838
|
|---|
| 483 | iter 5 energy = -38.5394399731 delta = 3.87398e-05
|
|---|
| 484 | Total integration points = 46071
|
|---|
| 485 | Integrated electron density error = 0.000000007920
|
|---|
| 486 | iter 6 energy = -38.5394399910 delta = 1.95605e-05
|
|---|
| 487 | Total integration points = 46071
|
|---|
| 488 | Integrated electron density error = 0.000000007931
|
|---|
| 489 | iter 7 energy = -38.5394399941 delta = 9.34824e-06
|
|---|
| 490 | Total integration points = 46071
|
|---|
| 491 | Integrated electron density error = 0.000000007932
|
|---|
| 492 | iter 8 energy = -38.5394399946 delta = 4.12410e-06
|
|---|
| 493 | Total integration points = 46071
|
|---|
| 494 | Integrated electron density error = 0.000000007939
|
|---|
| 495 | iter 9 energy = -38.5394399948 delta = 1.75151e-06
|
|---|
| 496 | Total integration points = 46071
|
|---|
| 497 | Integrated electron density error = 0.000000007941
|
|---|
| 498 | iter 10 energy = -38.5394399948 delta = 7.67281e-07
|
|---|
| 499 | Total integration points = 46071
|
|---|
| 500 | Integrated electron density error = 0.000000007943
|
|---|
| 501 | iter 11 energy = -38.5394399909 delta = 3.07882e-07
|
|---|
| 502 | Total integration points = 46071
|
|---|
| 503 | Integrated electron density error = 0.000000007944
|
|---|
| 504 | iter 12 energy = -38.5394399909 delta = 1.22293e-07
|
|---|
| 505 | Total integration points = 46071
|
|---|
| 506 | Integrated electron density error = 0.000000007944
|
|---|
| 507 | iter 13 energy = -38.5394399909 delta = 4.96653e-08
|
|---|
| 508 | Total integration points = 46071
|
|---|
| 509 | Integrated electron density error = 0.000000007944
|
|---|
| 510 | iter 14 energy = -38.5394399909 delta = 2.02481e-08
|
|---|
| 511 |
|
|---|
| 512 | <S^2>exact = 2.000000
|
|---|
| 513 | <S^2> = 2.005936
|
|---|
| 514 |
|
|---|
| 515 | total scf energy = -38.5394399909
|
|---|
| 516 |
|
|---|
| 517 | SCF::compute: gradient accuracy = 1.2910910e-06
|
|---|
| 518 |
|
|---|
| 519 | Initializing ShellExtent
|
|---|
| 520 | nshell = 8
|
|---|
| 521 | ncell = 31620
|
|---|
| 522 | ave nsh/cell = 1.76369
|
|---|
| 523 | max nsh/cell = 8
|
|---|
| 524 | Total integration points = 46071
|
|---|
| 525 | Integrated electron density error = 0.000000007416
|
|---|
| 526 | Total Gradient:
|
|---|
| 527 | 1 C -0.0000000000 0.0000000000 -0.0000930948
|
|---|
| 528 | 2 H 0.0000000000 -0.0000268380 0.0000465474
|
|---|
| 529 | 3 H 0.0000000000 0.0000268380 0.0000465474
|
|---|
| 530 |
|
|---|
| 531 | Max Gradient : 0.0000930948 0.0001000000 yes
|
|---|
| 532 | Max Displacement : 0.0009031237 0.0001000000 no
|
|---|
| 533 | Gradient*Displace: 0.0000001558 0.0001000000 yes
|
|---|
| 534 |
|
|---|
| 535 | taking step of size 0.001413
|
|---|
| 536 |
|
|---|
| 537 | UKS: changing atomic coordinates:
|
|---|
| 538 | Molecular formula: CH2
|
|---|
| 539 | molecule<Molecule>: (
|
|---|
| 540 | symmetry = c2v
|
|---|
| 541 | unit = "angstrom"
|
|---|
| 542 | { n atoms geometry }={
|
|---|
| 543 | 1 C [ 0.0000000000 0.0000000000 0.0717497055]
|
|---|
| 544 | 2 H [ -0.0000000000 1.0051839345 0.5099830799]
|
|---|
| 545 | 3 H [ -0.0000000000 -1.0051839345 0.5099830799]
|
|---|
| 546 | }
|
|---|
| 547 | )
|
|---|
| 548 | Atomic Masses:
|
|---|
| 549 | 12.00000 1.00783 1.00783
|
|---|
| 550 |
|
|---|
| 551 | SCF::compute: energy accuracy = 1.0025361e-09
|
|---|
| 552 |
|
|---|
| 553 | Initializing ShellExtent
|
|---|
| 554 | nshell = 8
|
|---|
| 555 | ncell = 31620
|
|---|
| 556 | ave nsh/cell = 1.76363
|
|---|
| 557 | max nsh/cell = 8
|
|---|
| 558 | nuclear repulsion energy = 6.0541781397
|
|---|
| 559 |
|
|---|
| 560 | Using symmetric orthogonalization.
|
|---|
| 561 | n(SO): 10 1 3 5
|
|---|
| 562 | Maximum orthogonalization residual = 4.56951
|
|---|
| 563 | Minimum orthogonalization residual = 0.0376802
|
|---|
| 564 | Total integration points = 4049
|
|---|
| 565 | Integrated electron density error = -0.000048774468
|
|---|
| 566 | iter 1 energy = -38.5394312624 delta = 1.75548e-01
|
|---|
| 567 | Total integration points = 46071
|
|---|
| 568 | Integrated electron density error = 0.000000006983
|
|---|
| 569 | iter 2 energy = -38.5394400520 delta = 3.82015e-05
|
|---|
| 570 | Total integration points = 46071
|
|---|
| 571 | Integrated electron density error = 0.000000007062
|
|---|
| 572 | iter 3 energy = -38.5394400667 delta = 1.44437e-05
|
|---|
| 573 | Total integration points = 46071
|
|---|
| 574 | Integrated electron density error = 0.000000007066
|
|---|
| 575 | iter 4 energy = -38.5394400698 delta = 7.14765e-06
|
|---|
| 576 | Total integration points = 46071
|
|---|
| 577 | Integrated electron density error = 0.000000007070
|
|---|
| 578 | iter 5 energy = -38.5394400704 delta = 3.41876e-06
|
|---|
| 579 | Total integration points = 46071
|
|---|
| 580 | Integrated electron density error = 0.000000007074
|
|---|
| 581 | iter 6 energy = -38.5394400705 delta = 1.71973e-06
|
|---|
| 582 | Total integration points = 46071
|
|---|
| 583 | Integrated electron density error = 0.000000007076
|
|---|
| 584 | iter 7 energy = -38.5394400706 delta = 8.39817e-07
|
|---|
| 585 | Total integration points = 46071
|
|---|
| 586 | Integrated electron density error = 0.000000007078
|
|---|
| 587 | iter 8 energy = -38.5394400706 delta = 3.75838e-07
|
|---|
| 588 | Total integration points = 46071
|
|---|
| 589 | Integrated electron density error = 0.000000007079
|
|---|
| 590 | iter 9 energy = -38.5394400706 delta = 1.62174e-07
|
|---|
| 591 | Total integration points = 46071
|
|---|
| 592 | Integrated electron density error = 0.000000007079
|
|---|
| 593 | iter 10 energy = -38.5394400706 delta = 6.68884e-08
|
|---|
| 594 | Total integration points = 46071
|
|---|
| 595 | Integrated electron density error = 0.000000007079
|
|---|
| 596 | iter 11 energy = -38.5394400703 delta = 2.78365e-08
|
|---|
| 597 | Total integration points = 46071
|
|---|
| 598 | Integrated electron density error = 0.000000007079
|
|---|
| 599 | iter 12 energy = -38.5394400703 delta = 1.12718e-08
|
|---|
| 600 | Total integration points = 46071
|
|---|
| 601 | Integrated electron density error = 0.000000007079
|
|---|
| 602 | iter 13 energy = -38.5394400703 delta = 5.13916e-09
|
|---|
| 603 | Total integration points = 46071
|
|---|
| 604 | Integrated electron density error = 0.000000007079
|
|---|
| 605 | iter 14 energy = -38.5394400703 delta = 2.17222e-09
|
|---|
| 606 |
|
|---|
| 607 | <S^2>exact = 2.000000
|
|---|
| 608 | <S^2> = 2.005949
|
|---|
| 609 |
|
|---|
| 610 | total scf energy = -38.5394400703
|
|---|
| 611 |
|
|---|
| 612 | SCF::compute: gradient accuracy = 1.0025361e-07
|
|---|
| 613 |
|
|---|
| 614 | Initializing ShellExtent
|
|---|
| 615 | nshell = 8
|
|---|
| 616 | ncell = 31620
|
|---|
| 617 | ave nsh/cell = 1.76363
|
|---|
| 618 | max nsh/cell = 8
|
|---|
| 619 | Total integration points = 46071
|
|---|
| 620 | Integrated electron density error = 0.000000007067
|
|---|
| 621 | Total Gradient:
|
|---|
| 622 | 1 C 0.0000000000 -0.0000000000 -0.0000018072
|
|---|
| 623 | 2 H -0.0000000000 -0.0000004991 0.0000009036
|
|---|
| 624 | 3 H -0.0000000000 0.0000004991 0.0000009036
|
|---|
| 625 |
|
|---|
| 626 | Max Gradient : 0.0000018072 0.0001000000 yes
|
|---|
| 627 | Max Displacement : 0.0000177523 0.0001000000 yes
|
|---|
| 628 | Gradient*Displace: 0.0000000001 0.0001000000 yes
|
|---|
| 629 |
|
|---|
| 630 | All convergence criteria have been met.
|
|---|
| 631 | The optimization has converged.
|
|---|
| 632 |
|
|---|
| 633 | Value of the MolecularEnergy: -38.5394400703
|
|---|
| 634 |
|
|---|
| 635 | Unrestricted Kohn-Sham (UKS) Parameters:
|
|---|
| 636 | Function Parameters:
|
|---|
| 637 | value_accuracy = 9.739937e-10 (1.002536e-09) (computed)
|
|---|
| 638 | gradient_accuracy = 9.739937e-08 (1.002536e-07) (computed)
|
|---|
| 639 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 640 |
|
|---|
| 641 | Molecular Coordinates:
|
|---|
| 642 | IntMolecularCoor Parameters:
|
|---|
| 643 | update_bmat = no
|
|---|
| 644 | scale_bonds = 1
|
|---|
| 645 | scale_bends = 1
|
|---|
| 646 | scale_tors = 1
|
|---|
| 647 | scale_outs = 1
|
|---|
| 648 | symmetry_tolerance = 1.000000e-05
|
|---|
| 649 | simple_tolerance = 1.000000e-03
|
|---|
| 650 | coordinate_tolerance = 1.000000e-07
|
|---|
| 651 | have_fixed_values = 0
|
|---|
| 652 | max_update_steps = 100
|
|---|
| 653 | max_update_disp = 0.500000
|
|---|
| 654 | have_fixed_values = 0
|
|---|
| 655 |
|
|---|
| 656 | Molecular formula: CH2
|
|---|
| 657 | molecule<Molecule>: (
|
|---|
| 658 | symmetry = c2v
|
|---|
| 659 | unit = "angstrom"
|
|---|
| 660 | { n atoms geometry }={
|
|---|
| 661 | 1 C [ 0.0000000000 0.0000000000 0.0717497055]
|
|---|
| 662 | 2 H [ -0.0000000000 1.0051839345 0.5099830799]
|
|---|
| 663 | 3 H [ -0.0000000000 -1.0051839345 0.5099830799]
|
|---|
| 664 | }
|
|---|
| 665 | )
|
|---|
| 666 | Atomic Masses:
|
|---|
| 667 | 12.00000 1.00783 1.00783
|
|---|
| 668 |
|
|---|
| 669 | Bonds:
|
|---|
| 670 | STRE s1 1.09656 1 2 C-H
|
|---|
| 671 | STRE s2 1.09656 1 3 C-H
|
|---|
| 672 | Bends:
|
|---|
| 673 | BEND b1 132.88817 2 1 3 H-C-H
|
|---|
| 674 |
|
|---|
| 675 | SymmMolecularCoor Parameters:
|
|---|
| 676 | change_coordinates = no
|
|---|
| 677 | transform_hessian = yes
|
|---|
| 678 | max_kappa2 = 10.000000
|
|---|
| 679 |
|
|---|
| 680 | GaussianBasisSet:
|
|---|
| 681 | nbasis = 19
|
|---|
| 682 | nshell = 8
|
|---|
| 683 | nprim = 19
|
|---|
| 684 | name = "6-31G*"
|
|---|
| 685 | Natural Population Analysis:
|
|---|
| 686 | n atom charge ne(S) ne(P) ne(D)
|
|---|
| 687 | 1 C -0.287015 3.293768 2.990197 0.003050
|
|---|
| 688 | 2 H 0.143508 0.856492
|
|---|
| 689 | 3 H 0.143508 0.856492
|
|---|
| 690 |
|
|---|
| 691 | SCF Parameters:
|
|---|
| 692 | maxiter = 100
|
|---|
| 693 | density_reset_frequency = 10
|
|---|
| 694 | level_shift = 0.250000
|
|---|
| 695 |
|
|---|
| 696 | UnrestrictedSCF Parameters:
|
|---|
| 697 | charge = 0
|
|---|
| 698 | nalpha = 5
|
|---|
| 699 | nbeta = 3
|
|---|
| 700 | alpha = [ 3 0 1 1 ]
|
|---|
| 701 | beta = [ 2 0 0 1 ]
|
|---|
| 702 |
|
|---|
| 703 | Functional:
|
|---|
| 704 | Standard Density Functional: XALPHA
|
|---|
| 705 | Sum of Functionals:
|
|---|
| 706 | +1.0000000000000000
|
|---|
| 707 | XalphaFunctional: alpha = 0.70000000
|
|---|
| 708 | Integrator:
|
|---|
| 709 | RadialAngularIntegrator:
|
|---|
| 710 | Pruned fine grid employed
|
|---|
| 711 | CPU Wall
|
|---|
| 712 | mpqc: 36.18 39.90
|
|---|
| 713 | NAO: 0.02 0.02
|
|---|
| 714 | calc: 35.92 39.62
|
|---|
| 715 | compute gradient: 8.28 9.51
|
|---|
| 716 | nuc rep: 0.00 0.00
|
|---|
| 717 | one electron gradient: 0.10 0.09
|
|---|
| 718 | overlap gradient: 0.02 0.03
|
|---|
| 719 | two electron gradient: 8.16 9.38
|
|---|
| 720 | grad: 8.16 9.38
|
|---|
| 721 | integrate: 6.69 7.86
|
|---|
| 722 | two-body: 0.52 0.56
|
|---|
| 723 | vector: 27.62 30.08
|
|---|
| 724 | density: 0.04 0.05
|
|---|
| 725 | evals: 0.14 0.12
|
|---|
| 726 | extrap: 0.11 0.20
|
|---|
| 727 | fock: 26.19 28.61
|
|---|
| 728 | integrate: 24.34 26.72
|
|---|
| 729 | start thread: 0.13 0.20
|
|---|
| 730 | stop thread: 0.00 0.01
|
|---|
| 731 | input: 0.24 0.26
|
|---|
| 732 | vector: 0.08 0.10
|
|---|
| 733 | density: 0.01 0.01
|
|---|
| 734 | evals: 0.00 0.01
|
|---|
| 735 | extrap: 0.02 0.02
|
|---|
| 736 | fock: 0.05 0.06
|
|---|
| 737 | start thread: 0.00 0.00
|
|---|
| 738 | stop thread: 0.01 0.00
|
|---|
| 739 |
|
|---|
| 740 | End Time: Sat Apr 6 14:02:20 2002
|
|---|
| 741 |
|
|---|
