| 1 |
|
|---|
| 2 | MPQC: Massively Parallel Quantum Chemistry
|
|---|
| 3 | Version 2.3.0-alpha
|
|---|
| 4 |
|
|---|
| 5 | Machine: i686-pc-linux-gnu
|
|---|
| 6 | User: cljanss@n86
|
|---|
| 7 | Start Time: Sun Jan 9 18:52:49 2005
|
|---|
| 8 |
|
|---|
| 9 | Using ProcMessageGrp for message passing (number of nodes = 1).
|
|---|
| 10 | Using PthreadThreadGrp for threading (number of threads = 1).
|
|---|
| 11 | Using ProcMemoryGrp for distributed shared memory.
|
|---|
| 12 | Total number of processors = 1
|
|---|
| 13 |
|
|---|
| 14 | Using IntegralV3 by default for molecular integrals evaluation
|
|---|
| 15 |
|
|---|
| 16 | Reading file /home/cljanss/src/SC/lib/atominfo.kv.
|
|---|
| 17 |
|
|---|
| 18 | IntCoorGen: generated 3 coordinates.
|
|---|
| 19 | Forming optimization coordinates:
|
|---|
| 20 | SymmMolecularCoor::form_variable_coordinates()
|
|---|
| 21 | expected 3 coordinates
|
|---|
| 22 | found 2 variable coordinates
|
|---|
| 23 | found 0 constant coordinates
|
|---|
| 24 | Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
|
|---|
| 25 | Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
|
|---|
| 26 |
|
|---|
| 27 | CLSCF::init: total charge = 0
|
|---|
| 28 |
|
|---|
| 29 | Starting from core Hamiltonian guess
|
|---|
| 30 |
|
|---|
| 31 | Using symmetric orthogonalization.
|
|---|
| 32 | n(basis): 4 0 2 1
|
|---|
| 33 | Maximum orthogonalization residual = 1.91709
|
|---|
| 34 | Minimum orthogonalization residual = 0.341238
|
|---|
| 35 | docc = [ 3 0 1 1 ]
|
|---|
| 36 | nbasis = 7
|
|---|
| 37 |
|
|---|
| 38 | CLSCF::init: total charge = 0
|
|---|
| 39 |
|
|---|
| 40 | Projecting guess wavefunction into the present basis set
|
|---|
| 41 |
|
|---|
| 42 | SCF::compute: energy accuracy = 1.0000000e-06
|
|---|
| 43 |
|
|---|
| 44 | integral intermediate storage = 15938 bytes
|
|---|
| 45 | integral cache = 31983614 bytes
|
|---|
| 46 | nuclear repulsion energy = 9.2104861547
|
|---|
| 47 |
|
|---|
| 48 | 565 integrals
|
|---|
| 49 | iter 1 energy = -74.6502873692 delta = 7.46840e-01
|
|---|
| 50 | 565 integrals
|
|---|
| 51 | iter 2 energy = -74.9396377448 delta = 2.26644e-01
|
|---|
| 52 | 565 integrals
|
|---|
| 53 | iter 3 energy = -74.9587707069 delta = 6.77230e-02
|
|---|
| 54 | 565 integrals
|
|---|
| 55 | iter 4 energy = -74.9598296477 delta = 1.97077e-02
|
|---|
| 56 | 565 integrals
|
|---|
| 57 | iter 5 energy = -74.9598805126 delta = 4.60729e-03
|
|---|
| 58 | 565 integrals
|
|---|
| 59 | iter 6 energy = -74.9598807963 delta = 3.15131e-04
|
|---|
| 60 | 565 integrals
|
|---|
| 61 | iter 7 energy = -74.9598807973 delta = 2.01451e-05
|
|---|
| 62 |
|
|---|
| 63 | HOMO is 1 B2 = -0.387218
|
|---|
| 64 | LUMO is 4 A1 = 0.598273
|
|---|
| 65 |
|
|---|
| 66 | total scf energy = -74.9598807973
|
|---|
| 67 |
|
|---|
| 68 | Projecting the guess density.
|
|---|
| 69 |
|
|---|
| 70 | The number of electrons in the guess density = 10
|
|---|
| 71 | Using symmetric orthogonalization.
|
|---|
| 72 | n(basis): 10 1 5 3
|
|---|
| 73 | Maximum orthogonalization residual = 4.66486
|
|---|
| 74 | Minimum orthogonalization residual = 0.0222403
|
|---|
| 75 | The number of electrons in the projected density = 9.95773
|
|---|
| 76 |
|
|---|
| 77 | docc = [ 3 0 1 1 ]
|
|---|
| 78 | nbasis = 19
|
|---|
| 79 |
|
|---|
| 80 | Molecular formula H2O
|
|---|
| 81 |
|
|---|
| 82 | MPQC options:
|
|---|
| 83 | matrixkit = <ReplSCMatrixKit>
|
|---|
| 84 | filename = opt_h2oscf631gsc2vopt
|
|---|
| 85 | restart_file = opt_h2oscf631gsc2vopt.ckpt
|
|---|
| 86 | restart = no
|
|---|
| 87 | checkpoint = no
|
|---|
| 88 | savestate = no
|
|---|
| 89 | do_energy = yes
|
|---|
| 90 | do_gradient = no
|
|---|
| 91 | optimize = yes
|
|---|
| 92 | write_pdb = no
|
|---|
| 93 | print_mole = yes
|
|---|
| 94 | print_timings = yes
|
|---|
| 95 |
|
|---|
| 96 | SCF::compute: energy accuracy = 1.0000000e-06
|
|---|
| 97 |
|
|---|
| 98 | integral intermediate storage = 118164 bytes
|
|---|
| 99 | integral cache = 31878796 bytes
|
|---|
| 100 | nuclear repulsion energy = 9.2104861547
|
|---|
| 101 |
|
|---|
| 102 | 19108 integrals
|
|---|
| 103 | iter 1 energy = -75.8307216492 delta = 2.13028e-01
|
|---|
| 104 | 19108 integrals
|
|---|
| 105 | iter 2 energy = -75.9880912678 delta = 5.78025e-02
|
|---|
| 106 | 19108 integrals
|
|---|
| 107 | iter 3 energy = -76.0053691657 delta = 1.49677e-02
|
|---|
| 108 | 19108 integrals
|
|---|
| 109 | iter 4 energy = -76.0097788236 delta = 6.90701e-03
|
|---|
| 110 | 19108 integrals
|
|---|
| 111 | iter 5 energy = -76.0100911304 delta = 2.33133e-03
|
|---|
| 112 | 19108 integrals
|
|---|
| 113 | iter 6 energy = -76.0101026532 delta = 5.18848e-04
|
|---|
| 114 | 19108 integrals
|
|---|
| 115 | iter 7 energy = -76.0101028404 delta = 5.71653e-05
|
|---|
| 116 | 19108 integrals
|
|---|
| 117 | iter 8 energy = -76.0101028565 delta = 1.88672e-05
|
|---|
| 118 | 19108 integrals
|
|---|
| 119 | iter 9 energy = -76.0101028575 delta = 4.62341e-06
|
|---|
| 120 | 19108 integrals
|
|---|
| 121 | iter 10 energy = -76.0101028576 delta = 1.26847e-06
|
|---|
| 122 |
|
|---|
| 123 | HOMO is 1 B2 = -0.495944
|
|---|
| 124 | LUMO is 4 A1 = 0.211882
|
|---|
| 125 |
|
|---|
| 126 | total scf energy = -76.0101028576
|
|---|
| 127 |
|
|---|
| 128 | SCF::compute: gradient accuracy = 1.0000000e-04
|
|---|
| 129 |
|
|---|
| 130 | Total Gradient:
|
|---|
| 131 | 1 O -0.0000000000 0.0000000000 -0.0012972179
|
|---|
| 132 | 2 H 0.0125408919 -0.0000000000 0.0006486090
|
|---|
| 133 | 3 H -0.0125408919 -0.0000000000 0.0006486090
|
|---|
| 134 |
|
|---|
| 135 | Max Gradient : 0.0125408919 0.0001000000 no
|
|---|
| 136 | Max Displacement : 0.0487546515 0.0001000000 no
|
|---|
| 137 | Gradient*Displace: 0.0012507475 0.0001000000 no
|
|---|
| 138 |
|
|---|
| 139 | taking step of size 0.063930
|
|---|
| 140 |
|
|---|
| 141 | CLHF: changing atomic coordinates:
|
|---|
| 142 | Molecular formula: H2O
|
|---|
| 143 | molecule<Molecule>: (
|
|---|
| 144 | symmetry = c2v
|
|---|
| 145 | unit = "angstrom"
|
|---|
| 146 | { n atoms geometry }={
|
|---|
| 147 | 1 O [ 0.0000000000 0.0000000000 0.3775858655]
|
|---|
| 148 | 2 H [ 0.7542001477 0.0000000000 -0.1837929328]
|
|---|
| 149 | 3 H [ -0.7542001477 -0.0000000000 -0.1837929328]
|
|---|
| 150 | }
|
|---|
| 151 | )
|
|---|
| 152 | Atomic Masses:
|
|---|
| 153 | 15.99491 1.00783 1.00783
|
|---|
| 154 |
|
|---|
| 155 | SCF::compute: energy accuracy = 9.8557377e-07
|
|---|
| 156 |
|
|---|
| 157 | integral intermediate storage = 118164 bytes
|
|---|
| 158 | integral cache = 31878796 bytes
|
|---|
| 159 | nuclear repulsion energy = 9.3562376980
|
|---|
| 160 |
|
|---|
| 161 | Using symmetric orthogonalization.
|
|---|
| 162 | n(basis): 10 1 5 3
|
|---|
| 163 | Maximum orthogonalization residual = 4.70804
|
|---|
| 164 | Minimum orthogonalization residual = 0.0216818
|
|---|
| 165 | 19108 integrals
|
|---|
| 166 | iter 1 energy = -76.0097557063 delta = 2.09811e-01
|
|---|
| 167 | 19108 integrals
|
|---|
| 168 | iter 2 energy = -76.0105770743 delta = 3.19642e-03
|
|---|
| 169 | 19108 integrals
|
|---|
| 170 | iter 3 energy = -76.0106053593 delta = 7.18704e-04
|
|---|
| 171 | 19108 integrals
|
|---|
| 172 | iter 4 energy = -76.0106098699 delta = 2.19131e-04
|
|---|
| 173 | 19108 integrals
|
|---|
| 174 | iter 5 energy = -76.0106103138 delta = 7.47907e-05
|
|---|
| 175 | 19108 integrals
|
|---|
| 176 | iter 6 energy = -76.0106103599 delta = 2.96363e-05
|
|---|
| 177 | 19108 integrals
|
|---|
| 178 | iter 7 energy = -76.0106103615 delta = 6.07786e-06
|
|---|
| 179 | 19108 integrals
|
|---|
| 180 | iter 8 energy = -76.0106103615 delta = 1.16962e-06
|
|---|
| 181 |
|
|---|
| 182 | HOMO is 1 B2 = -0.498265
|
|---|
| 183 | LUMO is 4 A1 = 0.214715
|
|---|
| 184 |
|
|---|
| 185 | total scf energy = -76.0106103615
|
|---|
| 186 |
|
|---|
| 187 | SCF::compute: gradient accuracy = 9.8557377e-05
|
|---|
| 188 |
|
|---|
| 189 | Total Gradient:
|
|---|
| 190 | 1 O 0.0000000000 0.0000000000 -0.0121220377
|
|---|
| 191 | 2 H -0.0051841511 -0.0000000000 0.0060610189
|
|---|
| 192 | 3 H 0.0051841511 -0.0000000000 0.0060610189
|
|---|
| 193 |
|
|---|
| 194 | Max Gradient : 0.0121220377 0.0001000000 no
|
|---|
| 195 | Max Displacement : 0.0139332833 0.0001000000 no
|
|---|
| 196 | Gradient*Displace: 0.0002581867 0.0001000000 no
|
|---|
| 197 |
|
|---|
| 198 | taking step of size 0.025958
|
|---|
| 199 |
|
|---|
| 200 | CLHF: changing atomic coordinates:
|
|---|
| 201 | Molecular formula: H2O
|
|---|
| 202 | molecule<Molecule>: (
|
|---|
| 203 | symmetry = c2v
|
|---|
| 204 | unit = "angstrom"
|
|---|
| 205 | { n atoms geometry }={
|
|---|
| 206 | 1 O [ 0.0000000000 0.0000000000 0.3849590420]
|
|---|
| 207 | 2 H [ 0.7544470220 0.0000000000 -0.1874795210]
|
|---|
| 208 | 3 H [ -0.7544470220 -0.0000000000 -0.1874795210]
|
|---|
| 209 | }
|
|---|
| 210 | )
|
|---|
| 211 | Atomic Masses:
|
|---|
| 212 | 15.99491 1.00783 1.00783
|
|---|
| 213 |
|
|---|
| 214 | SCF::compute: energy accuracy = 5.1964532e-07
|
|---|
| 215 |
|
|---|
| 216 | integral intermediate storage = 118164 bytes
|
|---|
| 217 | integral cache = 31878796 bytes
|
|---|
| 218 | nuclear repulsion energy = 9.2910630284
|
|---|
| 219 |
|
|---|
| 220 | Using symmetric orthogonalization.
|
|---|
| 221 | n(basis): 10 1 5 3
|
|---|
| 222 | Maximum orthogonalization residual = 4.69578
|
|---|
| 223 | Minimum orthogonalization residual = 0.0219207
|
|---|
| 224 | 19108 integrals
|
|---|
| 225 | iter 1 energy = -76.0105741649 delta = 2.09563e-01
|
|---|
| 226 | 19108 integrals
|
|---|
| 227 | iter 2 energy = -76.0107311427 delta = 2.10929e-03
|
|---|
| 228 | 19108 integrals
|
|---|
| 229 | iter 3 energy = -76.0107428240 delta = 4.95522e-04
|
|---|
| 230 | 19108 integrals
|
|---|
| 231 | iter 4 energy = -76.0107455227 delta = 1.90060e-04
|
|---|
| 232 | 19108 integrals
|
|---|
| 233 | iter 5 energy = -76.0107459216 delta = 7.97293e-05
|
|---|
| 234 | 19108 integrals
|
|---|
| 235 | iter 6 energy = -76.0107459700 delta = 4.00757e-05
|
|---|
| 236 | 19108 integrals
|
|---|
| 237 | iter 7 energy = -76.0107459703 delta = 2.48821e-06
|
|---|
| 238 |
|
|---|
| 239 | HOMO is 1 B2 = -0.498181
|
|---|
| 240 | LUMO is 4 A1 = 0.213099
|
|---|
| 241 |
|
|---|
| 242 | total scf energy = -76.0107459703
|
|---|
| 243 |
|
|---|
| 244 | SCF::compute: gradient accuracy = 5.1964532e-05
|
|---|
| 245 |
|
|---|
| 246 | Total Gradient:
|
|---|
| 247 | 1 O 0.0000000000 0.0000000000 -0.0006533725
|
|---|
| 248 | 2 H -0.0000844542 -0.0000000000 0.0003266862
|
|---|
| 249 | 3 H 0.0000844542 -0.0000000000 0.0003266862
|
|---|
| 250 | NOTICE: function()->actual_gradient_accuracy() > accuracy_:
|
|---|
| 251 | function()->actual_gradient_accuracy() = 4.38494320e-05
|
|---|
| 252 | accuracy_ = 2.63966960e-05
|
|---|
| 253 |
|
|---|
| 254 | SCF::compute: energy accuracy = 2.6396696e-07
|
|---|
| 255 |
|
|---|
| 256 | integral intermediate storage = 118164 bytes
|
|---|
| 257 | integral cache = 31878796 bytes
|
|---|
| 258 | nuclear repulsion energy = 9.2910630284
|
|---|
| 259 |
|
|---|
| 260 | 19108 integrals
|
|---|
| 261 | iter 1 energy = -76.0107459703 delta = 2.09893e-01
|
|---|
| 262 | 19108 integrals
|
|---|
| 263 | iter 2 energy = -76.0107459703 delta = 4.92639e-08
|
|---|
| 264 |
|
|---|
| 265 | HOMO is 1 B2 = -0.498181
|
|---|
| 266 | LUMO is 4 A1 = 0.213099
|
|---|
| 267 |
|
|---|
| 268 | total scf energy = -76.0107459703
|
|---|
| 269 |
|
|---|
| 270 | SCF::compute: gradient accuracy = 2.6396696e-05
|
|---|
| 271 |
|
|---|
| 272 | Total Gradient:
|
|---|
| 273 | 1 O -0.0000000000 0.0000000000 -0.0006534412
|
|---|
| 274 | 2 H -0.0000844488 -0.0000000000 0.0003267206
|
|---|
| 275 | 3 H 0.0000844488 -0.0000000000 0.0003267206
|
|---|
| 276 |
|
|---|
| 277 | Max Gradient : 0.0006534412 0.0001000000 no
|
|---|
| 278 | Max Displacement : 0.0012309589 0.0001000000 no
|
|---|
| 279 | Gradient*Displace: 0.0000010798 0.0001000000 yes
|
|---|
| 280 |
|
|---|
| 281 | taking step of size 0.002272
|
|---|
| 282 |
|
|---|
| 283 | CLHF: changing atomic coordinates:
|
|---|
| 284 | Molecular formula: H2O
|
|---|
| 285 | molecule<Molecule>: (
|
|---|
| 286 | symmetry = c2v
|
|---|
| 287 | unit = "angstrom"
|
|---|
| 288 | { n atoms geometry }={
|
|---|
| 289 | 1 O [ 0.0000000000 0.0000000000 0.3856104375]
|
|---|
| 290 | 2 H [ 0.7540498760 0.0000000000 -0.1878052187]
|
|---|
| 291 | 3 H [ -0.7540498760 -0.0000000000 -0.1878052187]
|
|---|
| 292 | }
|
|---|
| 293 | )
|
|---|
| 294 | Atomic Masses:
|
|---|
| 295 | 15.99491 1.00783 1.00783
|
|---|
| 296 |
|
|---|
| 297 | SCF::compute: energy accuracy = 2.6399364e-08
|
|---|
| 298 |
|
|---|
| 299 | integral intermediate storage = 118164 bytes
|
|---|
| 300 | integral cache = 31878796 bytes
|
|---|
| 301 | nuclear repulsion energy = 9.2886545467
|
|---|
| 302 |
|
|---|
| 303 | Using symmetric orthogonalization.
|
|---|
| 304 | n(basis): 10 1 5 3
|
|---|
| 305 | Maximum orthogonalization residual = 4.69558
|
|---|
| 306 | Minimum orthogonalization residual = 0.0219296
|
|---|
| 307 | 19108 integrals
|
|---|
| 308 | iter 1 energy = -76.0107455613 delta = 2.09870e-01
|
|---|
| 309 | 19108 integrals
|
|---|
| 310 | iter 2 energy = -76.0107464373 delta = 1.52828e-04
|
|---|
| 311 | 19108 integrals
|
|---|
| 312 | iter 3 energy = -76.0107464954 delta = 3.61713e-05
|
|---|
| 313 | 19108 integrals
|
|---|
| 314 | iter 4 energy = -76.0107465059 delta = 1.17525e-05
|
|---|
| 315 | 19108 integrals
|
|---|
| 316 | iter 5 energy = -76.0107465079 delta = 5.94541e-06
|
|---|
| 317 | 19108 integrals
|
|---|
| 318 | iter 6 energy = -76.0107465082 delta = 2.76515e-06
|
|---|
| 319 | 19108 integrals
|
|---|
| 320 | iter 7 energy = -76.0107465082 delta = 2.09024e-07
|
|---|
| 321 | 19108 integrals
|
|---|
| 322 | iter 8 energy = -76.0107465082 delta = 3.15665e-08
|
|---|
| 323 |
|
|---|
| 324 | HOMO is 1 B2 = -0.498211
|
|---|
| 325 | LUMO is 4 A1 = 0.213022
|
|---|
| 326 |
|
|---|
| 327 | total scf energy = -76.0107465082
|
|---|
| 328 |
|
|---|
| 329 | SCF::compute: gradient accuracy = 2.6399364e-06
|
|---|
| 330 |
|
|---|
| 331 | Total Gradient:
|
|---|
| 332 | 1 O -0.0000000000 0.0000000000 -0.0000066783
|
|---|
| 333 | 2 H -0.0000111957 -0.0000000000 0.0000033391
|
|---|
| 334 | 3 H 0.0000111957 -0.0000000000 0.0000033391
|
|---|
| 335 |
|
|---|
| 336 | Max Gradient : 0.0000111957 0.0001000000 yes
|
|---|
| 337 | Max Displacement : 0.0000312767 0.0001000000 yes
|
|---|
| 338 | Gradient*Displace: 0.0000000006 0.0001000000 yes
|
|---|
| 339 |
|
|---|
| 340 | All convergence criteria have been met.
|
|---|
| 341 | The optimization has converged.
|
|---|
| 342 |
|
|---|
| 343 | Value of the MolecularEnergy: -76.0107465082
|
|---|
| 344 |
|
|---|
| 345 | Function Parameters:
|
|---|
| 346 | value_accuracy = 4.332794e-09 (2.639936e-08) (computed)
|
|---|
| 347 | gradient_accuracy = 4.332794e-07 (2.639936e-06) (computed)
|
|---|
| 348 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 349 |
|
|---|
| 350 | Molecular Coordinates:
|
|---|
| 351 | IntMolecularCoor Parameters:
|
|---|
| 352 | update_bmat = no
|
|---|
| 353 | scale_bonds = 1
|
|---|
| 354 | scale_bends = 1
|
|---|
| 355 | scale_tors = 1
|
|---|
| 356 | scale_outs = 1
|
|---|
| 357 | symmetry_tolerance = 1.000000e-05
|
|---|
| 358 | simple_tolerance = 1.000000e-03
|
|---|
| 359 | coordinate_tolerance = 1.000000e-07
|
|---|
| 360 | have_fixed_values = 0
|
|---|
| 361 | max_update_steps = 100
|
|---|
| 362 | max_update_disp = 0.500000
|
|---|
| 363 | have_fixed_values = 0
|
|---|
| 364 |
|
|---|
| 365 | Molecular formula: H2O
|
|---|
| 366 | molecule<Molecule>: (
|
|---|
| 367 | symmetry = c2v
|
|---|
| 368 | unit = "angstrom"
|
|---|
| 369 | { n atoms geometry }={
|
|---|
| 370 | 1 O [ 0.0000000000 0.0000000000 0.3856104375]
|
|---|
| 371 | 2 H [ 0.7540498760 0.0000000000 -0.1878052187]
|
|---|
| 372 | 3 H [ -0.7540498760 -0.0000000000 -0.1878052187]
|
|---|
| 373 | }
|
|---|
| 374 | )
|
|---|
| 375 | Atomic Masses:
|
|---|
| 376 | 15.99491 1.00783 1.00783
|
|---|
| 377 |
|
|---|
| 378 | Bonds:
|
|---|
| 379 | STRE s1 0.94731 1 2 O-H
|
|---|
| 380 | STRE s2 0.94731 1 3 O-H
|
|---|
| 381 | Bends:
|
|---|
| 382 | BEND b1 105.49780 2 1 3 H-O-H
|
|---|
| 383 |
|
|---|
| 384 | SymmMolecularCoor Parameters:
|
|---|
| 385 | change_coordinates = no
|
|---|
| 386 | transform_hessian = yes
|
|---|
| 387 | max_kappa2 = 10.000000
|
|---|
| 388 |
|
|---|
| 389 | GaussianBasisSet:
|
|---|
| 390 | nbasis = 19
|
|---|
| 391 | nshell = 8
|
|---|
| 392 | nprim = 19
|
|---|
| 393 | name = "6-31G*"
|
|---|
| 394 | Natural Population Analysis:
|
|---|
| 395 | n atom charge ne(S) ne(P) ne(D)
|
|---|
| 396 | 1 O -0.954762 3.748700 5.194814 0.011248
|
|---|
| 397 | 2 H 0.477381 0.522619
|
|---|
| 398 | 3 H 0.477381 0.522619
|
|---|
| 399 |
|
|---|
| 400 | SCF Parameters:
|
|---|
| 401 | maxiter = 40
|
|---|
| 402 | density_reset_frequency = 10
|
|---|
| 403 | level_shift = 0.000000
|
|---|
| 404 |
|
|---|
| 405 | CLSCF Parameters:
|
|---|
| 406 | charge = 0
|
|---|
| 407 | ndocc = 5
|
|---|
| 408 | docc = [ 3 0 1 1 ]
|
|---|
| 409 |
|
|---|
| 410 | The following keywords in "opt_h2oscf631gsc2vopt.in" were ignored:
|
|---|
| 411 | mpqc:mole:guess_wavefunction:multiplicity
|
|---|
| 412 | mpqc:mole:multiplicity
|
|---|
| 413 |
|
|---|
| 414 | CPU Wall
|
|---|
| 415 | mpqc: 0.54 0.54
|
|---|
| 416 | NAO: 0.01 0.01
|
|---|
| 417 | calc: 0.44 0.44
|
|---|
| 418 | compute gradient: 0.17 0.17
|
|---|
| 419 | nuc rep: 0.00 0.00
|
|---|
| 420 | one electron gradient: 0.03 0.03
|
|---|
| 421 | overlap gradient: 0.02 0.01
|
|---|
| 422 | two electron gradient: 0.12 0.13
|
|---|
| 423 | contribution: 0.06 0.06
|
|---|
| 424 | start thread: 0.06 0.06
|
|---|
| 425 | stop thread: 0.00 0.00
|
|---|
| 426 | setup: 0.06 0.06
|
|---|
| 427 | vector: 0.26 0.27
|
|---|
| 428 | density: 0.01 0.01
|
|---|
| 429 | evals: 0.03 0.02
|
|---|
| 430 | extrap: 0.06 0.03
|
|---|
| 431 | fock: 0.12 0.17
|
|---|
| 432 | accum: 0.00 0.00
|
|---|
| 433 | ao_gmat: 0.06 0.07
|
|---|
| 434 | start thread: 0.06 0.07
|
|---|
| 435 | stop thread: 0.00 0.00
|
|---|
| 436 | init pmax: 0.00 0.00
|
|---|
| 437 | local data: 0.00 0.00
|
|---|
| 438 | setup: 0.00 0.04
|
|---|
| 439 | sum: 0.00 0.00
|
|---|
| 440 | symm: 0.06 0.05
|
|---|
| 441 | input: 0.09 0.09
|
|---|
| 442 | vector: 0.02 0.02
|
|---|
| 443 | density: 0.00 0.00
|
|---|
| 444 | evals: 0.00 0.00
|
|---|
| 445 | extrap: 0.01 0.00
|
|---|
| 446 | fock: 0.01 0.01
|
|---|
| 447 | accum: 0.00 0.00
|
|---|
| 448 | ao_gmat: 0.00 0.00
|
|---|
| 449 | start thread: 0.00 0.00
|
|---|
| 450 | stop thread: 0.00 0.00
|
|---|
| 451 | init pmax: 0.00 0.00
|
|---|
| 452 | local data: 0.00 0.00
|
|---|
| 453 | setup: 0.00 0.00
|
|---|
| 454 | sum: 0.00 0.00
|
|---|
| 455 | symm: 0.00 0.00
|
|---|
| 456 |
|
|---|
| 457 | End Time: Sun Jan 9 18:52:49 2005
|
|---|
| 458 |
|
|---|
