| [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 14:01:04 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 | HSOSSCF::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 | docc = [ 2 0 0 1 ]
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| 35 | socc = [ 1 0 1 0 ]
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| 36 |
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| 37 | HSOSSCF::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 = -38.4083575544 delta = 1.45984e-01
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| 47 | iter 3 energy = -38.4168336215 delta = 3.56591e-02
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| 48 | iter 4 energy = -38.4175716540 delta = 1.01929e-02
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| 49 | iter 5 energy = -38.4176486511 delta = 4.37691e-03
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| 50 | iter 6 energy = -38.4176552372 delta = 6.66000e-04
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| 51 | iter 7 energy = -38.4176560606 delta = 2.30956e-04
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| 52 | iter 8 energy = -38.4176560751 delta = 4.38489e-05
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| 53 | iter 9 energy = -38.4176560764 delta = 1.13693e-05
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| 54 | iter 10 energy = -38.4176560765 delta = 3.21030e-06
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| 55 |
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| 56 | HOMO is 1 B1 = 0.003112
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| 57 | LUMO is 2 B2 = 0.704260
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| 58 |
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| 59 | total scf energy = -38.4176560765
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| 60 |
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| 61 | Projecting the guess density.
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| 62 |
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| 63 | The number of electrons in the guess density = 8
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| 64 | Using symmetric orthogonalization.
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| 65 | n(SO): 10 1 3 5
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| 66 | Maximum orthogonalization residual = 4.63968
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| 67 | Minimum orthogonalization residual = 0.0296946
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| 68 | The number of electrons in the projected density = 7.9909
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| 69 |
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| 70 | docc = [ 2 0 0 1 ]
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| 71 | socc = [ 1 0 1 0 ]
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| 72 |
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| 73 | Molecular formula CH2
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| 74 |
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| 75 | MPQC options:
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| 76 | matrixkit = <ReplSCMatrixKit>
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| 77 | filename = input_rksch2
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| 78 | restart_file = input_rksch2.ckpt
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| 79 | restart = no
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| 80 | checkpoint = no
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| 81 | savestate = no
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| 82 | do_energy = yes
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| 83 | do_gradient = no
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| 84 | optimize = yes
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| 85 | write_pdb = no
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| 86 | print_mole = yes
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| 87 | print_timings = yes
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| 88 |
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| 89 | SCF::compute: energy accuracy = 1.0000000e-06
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| 90 |
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| 91 | Initializing ShellExtent
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| 92 | nshell = 8
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| 93 | ncell = 30690
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| 94 | ave nsh/cell = 1.81848
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| 95 | max nsh/cell = 8
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| 96 | nuclear repulsion energy = 6.0605491858
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| 97 |
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| 98 | Total integration points = 4049
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| 99 | Integrated electron density error = -0.000044724621
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| 100 | iter 1 energy = -38.4525062305 delta = 1.79777e-01
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| 101 | Total integration points = 11317
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| 102 | Integrated electron density error = -0.000000985533
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| 103 | iter 2 energy = -38.5170918956 delta = 3.50152e-02
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| 104 | Total integration points = 11317
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| 105 | Integrated electron density error = -0.000000741841
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| 106 | iter 3 energy = -38.5205187054 delta = 8.97975e-03
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| 107 | Total integration points = 24639
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| 108 | Integrated electron density error = -0.000001535453
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| 109 | iter 4 energy = -38.5212195276 delta = 2.93539e-03
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| 110 | Total integration points = 24639
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| 111 | Integrated electron density error = -0.000001551850
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| 112 | iter 5 energy = -38.5212320152 delta = 5.25152e-04
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| 113 | Total integration points = 46071
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| 114 | Integrated electron density error = -0.000000047648
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| 115 | iter 6 energy = -38.5212337022 delta = 1.34258e-04
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| 116 | Total integration points = 46071
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| 117 | Integrated electron density error = -0.000000047666
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| 118 | iter 7 energy = -38.5212337540 delta = 3.11841e-05
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| 119 | Total integration points = 46071
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| 120 | Integrated electron density error = -0.000000047675
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| 121 | iter 8 energy = -38.5212337677 delta = 1.29812e-05
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| 122 | Total integration points = 46071
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| 123 | Integrated electron density error = -0.000000047677
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| 124 | iter 9 energy = -38.5212337686 delta = 3.61784e-06
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| 125 |
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| 126 | HOMO is 1 B1 = -0.098757
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| 127 | LUMO is 4 A1 = 0.136937
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| 128 |
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| 129 | total scf energy = -38.5212337686
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| 130 |
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| 131 | SCF::compute: gradient accuracy = 1.0000000e-04
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| 132 |
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| 133 | Initializing ShellExtent
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| 134 | nshell = 8
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| 135 | ncell = 30690
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| 136 | ave nsh/cell = 1.81848
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| 137 | max nsh/cell = 8
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| 138 | Total integration points = 46071
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| 139 | Integrated electron density error = -0.000000087909
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| 140 | Total Gradient:
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| 141 | 1 C 0.0000000000 0.0000000002 -0.0436823762
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| 142 | 2 H 0.0000000001 -0.0213229360 0.0218411880
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| 143 | 3 H -0.0000000001 0.0213229358 0.0218411882
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| 144 |
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| 145 | Max Gradient : 0.0436823762 0.0001000000 no
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| 146 | Max Displacement : 0.1471097774 0.0001000000 no
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| 147 | Gradient*Displace: 0.0145309562 0.0001000000 no
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| 148 |
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| 149 | taking step of size 0.229447
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| 150 |
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| 151 | HSOSKS: changing atomic coordinates:
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| 152 | Molecular formula: CH2
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| 153 | molecule<Molecule>: (
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| 154 | symmetry = c2v
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| 155 | unit = "angstrom"
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| 156 | { n atoms geometry }={
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| 157 | 1 C [ 0.0000000000 0.0000000000 -0.0334073756]
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| 158 | 2 H [ -0.0000000000 0.9348471473 0.5625616205]
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| 159 | 3 H [ -0.0000000000 -0.9348471473 0.5625616205]
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| 160 | }
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| 161 | )
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| 162 | Atomic Masses:
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| 163 | 12.00000 1.00783 1.00783
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| 164 |
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| 165 | SCF::compute: energy accuracy = 5.7011379e-07
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| 166 |
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| 167 | Initializing ShellExtent
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| 168 | nshell = 8
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| 169 | ncell = 30690
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| 170 | ave nsh/cell = 1.82007
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| 171 | max nsh/cell = 8
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| 172 | nuclear repulsion energy = 6.0107988773
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| 173 |
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| 174 | Using symmetric orthogonalization.
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| 175 | n(SO): 10 1 3 5
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| 176 | Maximum orthogonalization residual = 4.58759
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| 177 | Minimum orthogonalization residual = 0.0335649
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| 178 | Total integration points = 4049
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| 179 | Integrated electron density error = -0.000010911185
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| 180 | iter 1 energy = -38.5282423856 delta = 1.76777e-01
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| 181 | Total integration points = 24639
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| 182 | Integrated electron density error = -0.000000836653
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| 183 | iter 2 energy = -38.5317208606 delta = 6.52896e-03
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| 184 | Total integration points = 24639
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| 185 | Integrated electron density error = -0.000000832185
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| 186 | iter 3 energy = -38.5318574787 delta = 1.78658e-03
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| 187 | Total integration points = 46071
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| 188 | Integrated electron density error = -0.000000030156
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| 189 | iter 4 energy = -38.5318687703 delta = 3.99571e-04
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| 190 | Total integration points = 46071
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| 191 | Integrated electron density error = -0.000000030183
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| 192 | iter 5 energy = -38.5318696691 delta = 1.17999e-04
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| 193 | Total integration points = 46071
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| 194 | Integrated electron density error = -0.000000030195
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| 195 | iter 6 energy = -38.5318697536 delta = 4.07381e-05
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| 196 | Total integration points = 46071
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| 197 | Integrated electron density error = -0.000000030068
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| 198 | iter 7 energy = -38.5318697600 delta = 1.34713e-05
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| 199 | Total integration points = 46071
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| 200 | Integrated electron density error = -0.000000030069
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| 201 | iter 8 energy = -38.5318697604 delta = 3.96862e-06
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| 202 | Total integration points = 46071
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| 203 | Integrated electron density error = -0.000000030066
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| 204 | iter 9 energy = -38.5318697605 delta = 1.08771e-06
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| 205 |
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| 206 | HOMO is 1 B1 = -0.097908
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| 207 | LUMO is 4 A1 = 0.130376
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| 208 |
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| 209 | total scf energy = -38.5318697605
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| 210 |
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| 211 | SCF::compute: gradient accuracy = 5.7011379e-05
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| 212 |
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| 213 | Initializing ShellExtent
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| 214 | nshell = 8
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| 215 | ncell = 30690
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| 216 | ave nsh/cell = 1.82007
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| 217 | max nsh/cell = 8
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| 218 | Total integration points = 46071
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| 219 | Integrated electron density error = -0.000000054247
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| 220 | Total Gradient:
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| 221 | 1 C 0.0000000000 0.0000000002 -0.0288879971
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| 222 | 2 H 0.0000000000 -0.0045634749 0.0144439986
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| 223 | 3 H -0.0000000000 0.0045634748 0.0144439985
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| 224 |
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| 225 | Max Gradient : 0.0288879971 0.0001000000 no
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| 226 | Max Displacement : 0.1417635129 0.0001000000 no
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| 227 | Gradient*Displace: 0.0069914501 0.0001000000 no
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| 228 |
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| 229 | taking step of size 0.224198
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| 230 |
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| 231 | HSOSKS: changing atomic coordinates:
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| 232 | Molecular formula: CH2
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| 233 | molecule<Molecule>: (
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| 234 | symmetry = c2v
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| 235 | unit = "angstrom"
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| 236 | { n atoms geometry }={
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| 237 | 1 C [ 0.0000000000 0.0000000000 0.0416106502]
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| 238 | 2 H [ -0.0000000000 0.9840460147 0.5250526076]
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| 239 | 3 H [ -0.0000000000 -0.9840460147 0.5250526076]
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| 240 | }
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| 241 | )
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| 242 | Atomic Masses:
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| 243 | 12.00000 1.00783 1.00783
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| 244 |
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| 245 | SCF::compute: energy accuracy = 2.3867530e-07
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| 246 |
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| 247 | Initializing ShellExtent
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| 248 | nshell = 8
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| 249 | ncell = 30690
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| 250 | ave nsh/cell = 1.81821
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| 251 | max nsh/cell = 8
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| 252 | nuclear repulsion energy = 6.0607489304
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| 253 |
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| 254 | Using symmetric orthogonalization.
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| 255 | n(SO): 10 1 3 5
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| 256 | Maximum orthogonalization residual = 4.58057
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| 257 | Minimum orthogonalization residual = 0.0362942
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| 258 | Total integration points = 4049
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| 259 | Integrated electron density error = -0.000028828767
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| 260 | iter 1 energy = -38.5322198566 delta = 1.77062e-01
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| 261 | Total integration points = 24639
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| 262 | Integrated electron density error = 0.000000133410
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| 263 | iter 2 energy = -38.5357794258 delta = 7.97244e-03
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| 264 | Total integration points = 24639
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| 265 | Integrated electron density error = 0.000000141430
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| 266 | iter 3 energy = -38.5359200204 delta = 1.92818e-03
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| 267 | Total integration points = 46071
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| 268 | Integrated electron density error = 0.000000045638
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| 269 | iter 4 energy = -38.5359371702 delta = 4.43707e-04
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| 270 | Total integration points = 46071
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| 271 | Integrated electron density error = 0.000000045641
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| 272 | iter 5 energy = -38.5359381952 delta = 7.72486e-05
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| 273 | Total integration points = 46071
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| 274 | Integrated electron density error = 0.000000045795
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| 275 | iter 6 energy = -38.5359382992 delta = 3.72320e-05
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| 276 | Total integration points = 46071
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| 277 | Integrated electron density error = 0.000000045795
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| 278 | iter 7 energy = -38.5359383046 delta = 1.09934e-05
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| 279 | Total integration points = 46071
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| 280 | Integrated electron density error = 0.000000045802
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| 281 | iter 8 energy = -38.5359383048 delta = 2.64930e-06
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| 282 | Total integration points = 46071
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| 283 | Integrated electron density error = 0.000000045802
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| 284 | iter 9 energy = -38.5359383048 delta = 7.58056e-07
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| 285 | Total integration points = 46071
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| 286 | Integrated electron density error = 0.000000045803
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| 287 | iter 10 energy = -38.5359383048 delta = 2.39913e-07
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| 288 |
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| 289 | HOMO is 1 B1 = -0.097476
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| 290 | LUMO is 4 A1 = 0.123691
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| 291 |
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| 292 | total scf energy = -38.5359383048
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| 293 |
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| 294 | SCF::compute: gradient accuracy = 2.3867530e-05
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| 295 |
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| 296 | Initializing ShellExtent
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| 297 | nshell = 8
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| 298 | ncell = 30690
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| 299 | ave nsh/cell = 1.81821
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| 300 | max nsh/cell = 8
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| 301 | Total integration points = 46071
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| 302 | Integrated electron density error = 0.000000046438
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| 303 | Total Gradient:
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| 304 | 1 C -0.0000000000 -0.0000000000 -0.0050045414
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| 305 | 2 H 0.0000000000 -0.0019253026 0.0025022707
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| 306 | 3 H 0.0000000000 0.0019253026 0.0025022707
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| 307 |
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| 308 | Max Gradient : 0.0050045414 0.0001000000 no
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| 309 | Max Displacement : 0.0358887243 0.0001000000 no
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| 310 | Gradient*Displace: 0.0003651843 0.0001000000 no
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| 311 |
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| 312 | taking step of size 0.057257
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| 313 |
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| 314 | HSOSKS: changing atomic coordinates:
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| 315 | Molecular formula: CH2
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| 316 | molecule<Molecule>: (
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| 317 | symmetry = c2v
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| 318 | unit = "angstrom"
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| 319 | { n atoms geometry }={
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| 320 | 1 C [ 0.0000000000 0.0000000000 0.0606021465]
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| 321 | 2 H [ -0.0000000000 0.9972080001 0.5155568594]
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| 322 | 3 H [ -0.0000000000 -0.9972080001 0.5155568594]
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| 323 | }
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| 324 | )
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| 325 | Atomic Masses:
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| 326 | 12.00000 1.00783 1.00783
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| 327 |
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| 328 | SCF::compute: energy accuracy = 6.0053408e-08
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| 329 |
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| 330 | Initializing ShellExtent
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| 331 | nshell = 8
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| 332 | ncell = 31620
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| 333 | ave nsh/cell = 1.76486
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| 334 | max nsh/cell = 8
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| 335 | nuclear repulsion energy = 6.0587789191
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| 336 |
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| 337 | Using symmetric orthogonalization.
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| 338 | n(SO): 10 1 3 5
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| 339 | Maximum orthogonalization residual = 4.57428
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| 340 | Minimum orthogonalization residual = 0.0371539
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| 341 | Total integration points = 4049
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| 342 | Integrated electron density error = -0.000041580388
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| 343 | iter 1 energy = -38.5358809476 delta = 1.76081e-01
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| 344 | Total integration points = 24639
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| 345 | Integrated electron density error = 0.000000358813
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| 346 | iter 2 energy = -38.5361419458 delta = 1.85249e-03
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| 347 | Total integration points = 24639
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| 348 | Integrated electron density error = 0.000000362983
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| 349 | iter 3 energy = -38.5361520073 delta = 5.18415e-04
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| 350 | Total integration points = 46071
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| 351 | Integrated electron density error = 0.000000025746
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| 352 | iter 4 energy = -38.5361513927 delta = 1.00599e-04
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| 353 | Total integration points = 46071
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| 354 | Integrated electron density error = 0.000000025747
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| 355 | iter 5 energy = -38.5361514707 delta = 2.55320e-05
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| 356 | Total integration points = 46071
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| 357 | Integrated electron density error = 0.000000025747
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| 358 | iter 6 energy = -38.5361514802 delta = 1.19656e-05
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| 359 | Total integration points = 46071
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| 360 | Integrated electron density error = 0.000000025756
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| 361 | iter 7 energy = -38.5361514806 delta = 3.35686e-06
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| 362 | Total integration points = 46071
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| 363 | Integrated electron density error = 0.000000025756
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| 364 | iter 8 energy = -38.5361514806 delta = 8.99811e-07
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| 365 | Total integration points = 46071
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| 366 | Integrated electron density error = 0.000000025757
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| 367 | iter 9 energy = -38.5361514806 delta = 2.26155e-07
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| 368 | Total integration points = 46071
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| 369 | Integrated electron density error = 0.000000025757
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| 370 | iter 10 energy = -38.5361514806 delta = 7.30120e-08
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| 371 |
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| 372 | HOMO is 1 B1 = -0.097365
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| 373 | LUMO is 4 A1 = 0.120447
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| 374 |
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| 375 | total scf energy = -38.5361514806
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| 376 |
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| 377 | SCF::compute: gradient accuracy = 6.0053408e-06
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| 378 |
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| 379 | Initializing ShellExtent
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| 380 | nshell = 8
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| 381 | ncell = 31620
|
|---|
| 382 | ave nsh/cell = 1.76486
|
|---|
| 383 | max nsh/cell = 8
|
|---|
| 384 | Total integration points = 46071
|
|---|
| 385 | Integrated electron density error = 0.000000024448
|
|---|
| 386 | Total Gradient:
|
|---|
| 387 | 1 C -0.0000000000 -0.0000000000 -0.0009657547
|
|---|
| 388 | 2 H 0.0000000000 -0.0002583652 0.0004828774
|
|---|
| 389 | 3 H 0.0000000000 0.0002583652 0.0004828774
|
|---|
| 390 |
|
|---|
| 391 | Max Gradient : 0.0009657547 0.0001000000 no
|
|---|
| 392 | Max Displacement : 0.0078829238 0.0001000000 no
|
|---|
| 393 | Gradient*Displace: 0.0000139565 0.0001000000 yes
|
|---|
| 394 |
|
|---|
| 395 | taking step of size 0.012371
|
|---|
| 396 |
|
|---|
| 397 | HSOSKS: changing atomic coordinates:
|
|---|
| 398 | Molecular formula: CH2
|
|---|
| 399 | molecule<Molecule>: (
|
|---|
| 400 | symmetry = c2v
|
|---|
| 401 | unit = "angstrom"
|
|---|
| 402 | { n atoms geometry }={
|
|---|
| 403 | 1 C [ 0.0000000000 0.0000000000 0.0647736105]
|
|---|
| 404 | 2 H [ -0.0000000000 0.9998062061 0.5134711274]
|
|---|
| 405 | 3 H [ -0.0000000000 -0.9998062061 0.5134711274]
|
|---|
| 406 | }
|
|---|
| 407 | )
|
|---|
| 408 | Atomic Masses:
|
|---|
| 409 | 12.00000 1.00783 1.00783
|
|---|
| 410 |
|
|---|
| 411 | SCF::compute: energy accuracy = 1.0071805e-08
|
|---|
| 412 |
|
|---|
| 413 | Initializing ShellExtent
|
|---|
| 414 | nshell = 8
|
|---|
| 415 | ncell = 31620
|
|---|
| 416 | ave nsh/cell = 1.76448
|
|---|
| 417 | max nsh/cell = 8
|
|---|
| 418 | nuclear repulsion energy = 6.0592125241
|
|---|
| 419 |
|
|---|
| 420 | Using symmetric orthogonalization.
|
|---|
| 421 | n(SO): 10 1 3 5
|
|---|
| 422 | Maximum orthogonalization residual = 4.57329
|
|---|
| 423 | Minimum orthogonalization residual = 0.0373196
|
|---|
| 424 | Total integration points = 4049
|
|---|
| 425 | Integrated electron density error = -0.000044993051
|
|---|
| 426 | iter 1 energy = -38.5361396692 delta = 1.75892e-01
|
|---|
| 427 | Total integration points = 46071
|
|---|
| 428 | Integrated electron density error = 0.000000018983
|
|---|
| 429 | iter 2 energy = -38.5361583013 delta = 4.22165e-04
|
|---|
| 430 | Total integration points = 46071
|
|---|
| 431 | Integrated electron density error = 0.000000018992
|
|---|
| 432 | iter 3 energy = -38.5361587993 delta = 1.14439e-04
|
|---|
| 433 | Total integration points = 46071
|
|---|
| 434 | Integrated electron density error = 0.000000019091
|
|---|
| 435 | iter 4 energy = -38.5361588455 delta = 2.30265e-05
|
|---|
| 436 | Total integration points = 46071
|
|---|
| 437 | Integrated electron density error = 0.000000019092
|
|---|
| 438 | iter 5 energy = -38.5361588496 delta = 5.69303e-06
|
|---|
| 439 | Total integration points = 46071
|
|---|
| 440 | Integrated electron density error = 0.000000019092
|
|---|
| 441 | iter 6 energy = -38.5361588500 delta = 2.72964e-06
|
|---|
| 442 | Total integration points = 46071
|
|---|
| 443 | Integrated electron density error = 0.000000019099
|
|---|
| 444 | iter 7 energy = -38.5361588501 delta = 7.19341e-07
|
|---|
| 445 | Total integration points = 46071
|
|---|
| 446 | Integrated electron density error = 0.000000019099
|
|---|
| 447 | iter 8 energy = -38.5361588501 delta = 1.96045e-07
|
|---|
| 448 | Total integration points = 46071
|
|---|
| 449 | Integrated electron density error = 0.000000019099
|
|---|
| 450 | iter 9 energy = -38.5361588501 delta = 4.66264e-08
|
|---|
| 451 | Total integration points = 46071
|
|---|
| 452 | Integrated electron density error = 0.000000019099
|
|---|
| 453 | iter 10 energy = -38.5361588501 delta = 1.50178e-08
|
|---|
| 454 |
|
|---|
| 455 | HOMO is 1 B1 = -0.097344
|
|---|
| 456 | LUMO is 4 A1 = 0.119777
|
|---|
| 457 |
|
|---|
| 458 | total scf energy = -38.5361588501
|
|---|
| 459 |
|
|---|
| 460 | SCF::compute: gradient accuracy = 1.0071805e-06
|
|---|
| 461 |
|
|---|
| 462 | Initializing ShellExtent
|
|---|
| 463 | nshell = 8
|
|---|
| 464 | ncell = 31620
|
|---|
| 465 | ave nsh/cell = 1.76448
|
|---|
| 466 | max nsh/cell = 8
|
|---|
| 467 | Total integration points = 46071
|
|---|
| 468 | Integrated electron density error = 0.000000018826
|
|---|
| 469 | Total Gradient:
|
|---|
| 470 | 1 C -0.0000000000 -0.0000000000 -0.0000549214
|
|---|
| 471 | 2 H -0.0000000000 -0.0000181473 0.0000274607
|
|---|
| 472 | 3 H 0.0000000000 0.0000181473 0.0000274607
|
|---|
| 473 |
|
|---|
| 474 | Max Gradient : 0.0000549214 0.0001000000 yes
|
|---|
| 475 | Max Displacement : 0.0004937464 0.0001000000 no
|
|---|
| 476 | Gradient*Displace: 0.0000000521 0.0001000000 yes
|
|---|
| 477 |
|
|---|
| 478 | taking step of size 0.000778
|
|---|
| 479 |
|
|---|
| 480 | HSOSKS: changing atomic coordinates:
|
|---|
| 481 | Molecular formula: CH2
|
|---|
| 482 | molecule<Molecule>: (
|
|---|
| 483 | symmetry = c2v
|
|---|
| 484 | unit = "angstrom"
|
|---|
| 485 | { n atoms geometry }={
|
|---|
| 486 | 1 C [ 0.0000000000 0.0000000000 0.0650348898]
|
|---|
| 487 | 2 H [ -0.0000000000 0.9999734177 0.5133404877]
|
|---|
| 488 | 3 H [ -0.0000000000 -0.9999734177 0.5133404877]
|
|---|
| 489 | }
|
|---|
| 490 | )
|
|---|
| 491 | Atomic Masses:
|
|---|
| 492 | 12.00000 1.00783 1.00783
|
|---|
| 493 |
|
|---|
| 494 | SCF::compute: energy accuracy = 6.2132775e-10
|
|---|
| 495 |
|
|---|
| 496 | Initializing ShellExtent
|
|---|
| 497 | nshell = 8
|
|---|
| 498 | ncell = 31620
|
|---|
| 499 | ave nsh/cell = 1.76452
|
|---|
| 500 | max nsh/cell = 8
|
|---|
| 501 | nuclear repulsion energy = 6.0592096862
|
|---|
| 502 |
|
|---|
| 503 | Using symmetric orthogonalization.
|
|---|
| 504 | n(SO): 10 1 3 5
|
|---|
| 505 | Maximum orthogonalization residual = 4.57321
|
|---|
| 506 | Minimum orthogonalization residual = 0.0373303
|
|---|
| 507 | Total integration points = 4049
|
|---|
| 508 | Integrated electron density error = -0.000045340262
|
|---|
| 509 | iter 1 energy = -38.5361523540 delta = 1.75843e-01
|
|---|
| 510 | Total integration points = 46071
|
|---|
| 511 | Integrated electron density error = 0.000000018656
|
|---|
| 512 | iter 2 energy = -38.5361588725 delta = 2.85386e-05
|
|---|
| 513 | Total integration points = 46071
|
|---|
| 514 | Integrated electron density error = 0.000000018655
|
|---|
| 515 | iter 3 energy = -38.5361588760 delta = 6.53577e-06
|
|---|
| 516 | Total integration points = 46071
|
|---|
| 517 | Integrated electron density error = 0.000000018663
|
|---|
| 518 | iter 4 energy = -38.5361588764 delta = 2.63330e-06
|
|---|
| 519 | Total integration points = 46071
|
|---|
| 520 | Integrated electron density error = 0.000000018663
|
|---|
| 521 | iter 5 energy = -38.5361588764 delta = 8.13867e-07
|
|---|
| 522 | Total integration points = 46071
|
|---|
| 523 | Integrated electron density error = 0.000000018664
|
|---|
| 524 | iter 6 energy = -38.5361588764 delta = 1.98645e-07
|
|---|
| 525 | Total integration points = 46071
|
|---|
| 526 | Integrated electron density error = 0.000000018664
|
|---|
| 527 | iter 7 energy = -38.5361588764 delta = 4.74905e-08
|
|---|
| 528 | Total integration points = 46071
|
|---|
| 529 | Integrated electron density error = 0.000000018664
|
|---|
| 530 | iter 8 energy = -38.5361588764 delta = 1.51033e-08
|
|---|
| 531 | Total integration points = 46071
|
|---|
| 532 | Integrated electron density error = 0.000000018664
|
|---|
| 533 | iter 9 energy = -38.5361588764 delta = 3.72306e-09
|
|---|
| 534 | Total integration points = 46071
|
|---|
| 535 | Integrated electron density error = 0.000000018664
|
|---|
| 536 | iter 10 energy = -38.5361588764 delta = 9.81674e-10
|
|---|
| 537 |
|
|---|
| 538 | HOMO is 1 B1 = -0.097343
|
|---|
| 539 | LUMO is 4 A1 = 0.119732
|
|---|
| 540 |
|
|---|
| 541 | total scf energy = -38.5361588764
|
|---|
| 542 |
|
|---|
| 543 | SCF::compute: gradient accuracy = 6.2132775e-08
|
|---|
| 544 |
|
|---|
| 545 | Initializing ShellExtent
|
|---|
| 546 | nshell = 8
|
|---|
| 547 | ncell = 31620
|
|---|
| 548 | ave nsh/cell = 1.76452
|
|---|
| 549 | max nsh/cell = 8
|
|---|
| 550 | Total integration points = 46071
|
|---|
| 551 | Integrated electron density error = 0.000000018651
|
|---|
| 552 | Total Gradient:
|
|---|
| 553 | 1 C 0.0000000000 0.0000000000 -0.0000008269
|
|---|
| 554 | 2 H -0.0000000000 -0.0000000322 0.0000004134
|
|---|
| 555 | 3 H -0.0000000000 0.0000000322 0.0000004134
|
|---|
| 556 |
|
|---|
| 557 | Max Gradient : 0.0000008269 0.0001000000 yes
|
|---|
| 558 | Max Displacement : 0.0000063017 0.0001000000 yes
|
|---|
| 559 | Gradient*Displace: 0.0000000000 0.0001000000 yes
|
|---|
| 560 |
|
|---|
| 561 | All convergence criteria have been met.
|
|---|
| 562 | The optimization has converged.
|
|---|
| 563 |
|
|---|
| 564 | Value of the MolecularEnergy: -38.5361588764
|
|---|
| 565 |
|
|---|
| 566 | Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
|
|---|
| 567 | Function Parameters:
|
|---|
| 568 | value_accuracy = 3.163323e-10 (6.213278e-10) (computed)
|
|---|
| 569 | gradient_accuracy = 3.163323e-08 (6.213278e-08) (computed)
|
|---|
| 570 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 571 |
|
|---|
| 572 | Molecular Coordinates:
|
|---|
| 573 | IntMolecularCoor Parameters:
|
|---|
| 574 | update_bmat = no
|
|---|
| 575 | scale_bonds = 1
|
|---|
| 576 | scale_bends = 1
|
|---|
| 577 | scale_tors = 1
|
|---|
| 578 | scale_outs = 1
|
|---|
| 579 | symmetry_tolerance = 1.000000e-05
|
|---|
| 580 | simple_tolerance = 1.000000e-03
|
|---|
| 581 | coordinate_tolerance = 1.000000e-07
|
|---|
| 582 | have_fixed_values = 0
|
|---|
| 583 | max_update_steps = 100
|
|---|
| 584 | max_update_disp = 0.500000
|
|---|
| 585 | have_fixed_values = 0
|
|---|
| 586 |
|
|---|
| 587 | Molecular formula: CH2
|
|---|
| 588 | molecule<Molecule>: (
|
|---|
| 589 | symmetry = c2v
|
|---|
| 590 | unit = "angstrom"
|
|---|
| 591 | { n atoms geometry }={
|
|---|
| 592 | 1 C [ 0.0000000000 0.0000000000 0.0650348898]
|
|---|
| 593 | 2 H [ -0.0000000000 0.9999734177 0.5133404877]
|
|---|
| 594 | 3 H [ -0.0000000000 -0.9999734177 0.5133404877]
|
|---|
| 595 | }
|
|---|
| 596 | )
|
|---|
| 597 | Atomic Masses:
|
|---|
| 598 | 12.00000 1.00783 1.00783
|
|---|
| 599 |
|
|---|
| 600 | Bonds:
|
|---|
| 601 | STRE s1 1.09587 1 2 C-H
|
|---|
| 602 | STRE s2 1.09587 1 3 C-H
|
|---|
| 603 | Bends:
|
|---|
| 604 | BEND b1 131.70494 2 1 3 H-C-H
|
|---|
| 605 |
|
|---|
| 606 | SymmMolecularCoor Parameters:
|
|---|
| 607 | change_coordinates = no
|
|---|
| 608 | transform_hessian = yes
|
|---|
| 609 | max_kappa2 = 10.000000
|
|---|
| 610 |
|
|---|
| 611 | GaussianBasisSet:
|
|---|
| 612 | nbasis = 19
|
|---|
| 613 | nshell = 8
|
|---|
| 614 | nprim = 19
|
|---|
| 615 | name = "6-31G*"
|
|---|
| 616 | Natural Population Analysis:
|
|---|
| 617 | n atom charge ne(S) ne(P) ne(D)
|
|---|
| 618 | 1 C -0.287845 3.303263 2.981637 0.002945
|
|---|
| 619 | 2 H 0.143923 0.856077
|
|---|
| 620 | 3 H 0.143923 0.856077
|
|---|
| 621 |
|
|---|
| 622 | SCF Parameters:
|
|---|
| 623 | maxiter = 100
|
|---|
| 624 | density_reset_frequency = 10
|
|---|
| 625 | level_shift = 0.250000
|
|---|
| 626 |
|
|---|
| 627 | HSOSSCF Parameters:
|
|---|
| 628 | charge = 0
|
|---|
| 629 | ndocc = 3
|
|---|
| 630 | nsocc = 2
|
|---|
| 631 | docc = [ 2 0 0 1 ]
|
|---|
| 632 | socc = [ 1 0 1 0 ]
|
|---|
| 633 |
|
|---|
| 634 | Functional:
|
|---|
| 635 | Standard Density Functional: XALPHA
|
|---|
| 636 | Sum of Functionals:
|
|---|
| 637 | +1.0000000000000000
|
|---|
| 638 | XalphaFunctional: alpha = 0.70000000
|
|---|
| 639 | Integrator:
|
|---|
| 640 | RadialAngularIntegrator:
|
|---|
| 641 | Pruned fine grid employed
|
|---|
| 642 | CPU Wall
|
|---|
| 643 | mpqc: 30.56 33.67
|
|---|
| 644 | NAO: 0.02 0.02
|
|---|
| 645 | calc: 30.31 33.42
|
|---|
| 646 | compute gradient: 8.30 9.50
|
|---|
| 647 | nuc rep: 0.00 0.00
|
|---|
| 648 | one electron gradient: 0.11 0.09
|
|---|
| 649 | overlap gradient: 0.03 0.04
|
|---|
| 650 | two electron gradient: 8.16 9.37
|
|---|
| 651 | grad: 8.16 9.37
|
|---|
| 652 | integrate: 6.66 7.86
|
|---|
| 653 | two-body: 0.52 0.55
|
|---|
| 654 | vector: 22.01 23.88
|
|---|
| 655 | density: 0.01 0.04
|
|---|
| 656 | evals: 0.08 0.08
|
|---|
| 657 | extrap: 0.11 0.14
|
|---|
| 658 | fock: 20.67 22.54
|
|---|
| 659 | integrate: 19.16 21.06
|
|---|
| 660 | start thread: 0.15 0.17
|
|---|
| 661 | stop thread: 0.00 0.01
|
|---|
| 662 | input: 0.23 0.23
|
|---|
| 663 | vector: 0.09 0.09
|
|---|
| 664 | density: 0.01 0.00
|
|---|
| 665 | evals: 0.00 0.01
|
|---|
| 666 | extrap: 0.02 0.01
|
|---|
| 667 | fock: 0.04 0.05
|
|---|
| 668 | start thread: 0.00 0.00
|
|---|
| 669 | stop thread: 0.00 0.00
|
|---|
| 670 |
|
|---|
| 671 | End Time: Sat Apr 6 14:01:37 2002
|
|---|
| 672 |
|
|---|
