1 2 MPQC: Massively Parallel Quantum Chemistry 3 Version 2.2.0-alpha 4 5 Machine: i686-pc-linux-gnu 6 User: cljanss@aros.ca.sandia.gov 7 Start Time: Tue Aug 5 15:49:25 2003 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/cc-pvdz.kv. 25 Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv. 26 27 CLSCF::init: total charge = 0 28 29 Starting from core Hamiltonian guess 30 31 Using symmetric orthogonalization. 32 n(basis): 8 0 4 2 33 Maximum orthogonalization residual = 3.50763 34 Minimum orthogonalization residual = 0.0574104 35 docc = [ 3 0 1 1 ] 36 nbasis = 14 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 = 519368 bytes 45 integral cache = 31478952 bytes 46 nuclear repulsion energy = 9.1571164588 47 48 4284 integrals 49 iter 1 energy = -75.6929826973 delta = 2.35942e-01 50 4284 integrals 51 iter 2 energy = -75.9969199201 delta = 5.90609e-02 52 4284 integrals 53 iter 3 energy = -76.0095041153 delta = 1.43489e-02 54 4284 integrals 55 iter 4 energy = -76.0104942081 delta = 5.95029e-03 56 4284 integrals 57 iter 5 energy = -76.0106554883 delta = 1.61684e-03 58 4284 integrals 59 iter 6 energy = -76.0106673002 delta = 6.25926e-04 60 4284 integrals 61 iter 7 energy = -76.0106682882 delta = 2.13656e-04 62 4284 integrals 63 iter 8 energy = -76.0106683083 delta = 3.37517e-05 64 4284 integrals 65 iter 9 energy = -76.0106683092 delta = 6.20338e-06 66 4284 integrals 67 iter 10 energy = -76.0106683092 delta = 1.59873e-06 68 69 HOMO is 1 B2 = -0.504005 70 LUMO is 4 A1 = 0.218660 71 72 total scf energy = -76.0106683092 73 74 Projecting the guess density. 75 76 The number of electrons in the guess density = 10 77 Using symmetric orthogonalization. 78 n(basis): 11 2 7 4 79 Maximum orthogonalization residual = 3.66509 80 Minimum orthogonalization residual = 0.0352018 81 The number of electrons in the projected density = 9.99253 82 83 docc = [ 3 0 1 1 ] 84 nbasis = 24 85 Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv. 86 87 Molecular formula H2O 88 89 MPQC options: 90 matrixkit = <ReplSCMatrixKit> 91 filename = mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v 92 restart_file = mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.ckpt 93 restart = no 94 checkpoint = no 95 savestate = no 96 do_energy = yes 97 do_gradient = no 98 optimize = no 99 write_pdb = no 100 print_mole = yes 101 print_timings = yes 102 103 104 SCF::compute: energy accuracy = 1.0000000e-08 105 106 integral intermediate storage = 1604320 bytes 107 integral cache = 30390880 bytes 108 nuclear repulsion energy = 9.1571164588 109 110 31972 integrals 111 iter 1 energy = -75.9894459794 delta = 1.63329e-01 112 31972 integrals 113 iter 2 energy = -76.0251605458 delta = 1.17686e-02 114 31972 integrals 115 iter 3 energy = -76.0258587095 delta = 1.94237e-03 116 31972 integrals 117 iter 4 energy = -76.0258857767 delta = 4.37784e-04 118 31972 integrals 119 iter 5 energy = -76.0258879700 delta = 1.05751e-04 120 31972 integrals 121 iter 6 energy = -76.0258882354 delta = 4.25530e-05 122 31972 integrals 123 iter 7 energy = -76.0258882399 delta = 5.95052e-06 124 31972 integrals 125 iter 8 energy = -76.0258882402 delta = 2.04017e-06 126 31972 integrals 127 iter 9 energy = -76.0258882403 delta = 3.87937e-07 128 31972 integrals 129 iter 10 energy = -76.0258882403 delta = 5.58911e-08 130 31972 integrals 131 iter 11 energy = -76.0258882403 delta = 1.32442e-08 132 133 HOMO is 1 B2 = -0.491067 134 LUMO is 4 A1 = 0.185922 135 136 total scf energy = -76.0258882403 137 138 Entered SBS A intermediates evaluator 139 nproc = 1 140 Memory available per node: 32000000 Bytes 141 Static memory used per node: 1746496 Bytes 142 Total memory used per node: 2117440 Bytes 143 Memory required for one pass: 2117440 Bytes 144 Minimum memory required: 1839232 Bytes 145 Batch size: 4 146 npass rest nbasis nshell nfuncmax 147 1 0 24 11 5 148 nocc nvir nfzc nfzv 149 5 19 1 0 150 Memory used for integral storage: 1731520 Bytes 151 Size of global distributed array: 221184 Bytes 152 Will hold transformed integrals in memory 153 Beginning pass 1 154 Begin loop over shells (grt, 1.+2. q.t.) 155 working on shell pair ( 0 0), 1.5% complete 156 working on shell pair ( 3 0), 10.6% complete 157 working on shell pair ( 4 2), 19.7% complete 158 working on shell pair ( 5 3), 28.8% complete 159 working on shell pair ( 6 3), 37.9% complete 160 working on shell pair ( 7 2), 47.0% complete 161 working on shell pair ( 8 0), 56.1% complete 162 working on shell pair ( 8 6), 65.2% complete 163 working on shell pair ( 9 3), 74.2% complete 164 working on shell pair ( 9 9), 83.3% complete 165 working on shell pair ( 10 5), 92.4% complete 166 End of loop over shells 167 Begin third q.t. 168 End of third q.t. 169 Begin fourth q.t. 170 End of fourth q.t. 171 172 Entered ABS A intermediates evaluator 173 nproc = 1 174 Memory available per node: 32000000 Bytes 175 Static memory used per node: 1766664 Bytes 176 Total memory used per node: 1966264 Bytes 177 Memory required for one pass: 1966264 Bytes 178 Minimum memory required: 1817944 Bytes 179 Batch size: 4 180 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS) 181 1 0 24 11 5 41 18 5 182 nocc nvir nfzc nfzv 183 5 19 1 0 184 Using canonical orthogonalization. 185 n(basis): 18 4 12 7 186 Maximum orthogonalization residual = 5.65442 187 Minimum orthogonalization residual = 0.00288355 188 Memory used for integral storage: 1738240 Bytes 189 Size of global distributed array: 104960 Bytes 190 Will hold transformed integrals in memory 191 Beginning pass 1 192 Begin loop over shells (grt, 1.+2. q.t.) 193 working on shell pair ( 0 0), 0.5% complete 194 working on shell pair ( 1 1), 10.1% complete 195 working on shell pair ( 2 2), 19.7% complete 196 working on shell pair ( 3 3), 29.3% complete 197 working on shell pair ( 4 4), 38.9% complete 198 working on shell pair ( 5 5), 48.5% complete 199 working on shell pair ( 6 6), 58.1% complete 200 working on shell pair ( 7 7), 67.7% complete 201 working on shell pair ( 8 8), 77.3% complete 202 working on shell pair ( 9 9), 86.9% complete 203 working on shell pair ( 10 10), 96.5% complete 204 End of loop over shells 205 Begin fourth q.t. 206 End of fourth q.t. 207 208 Basis Set completeness diagnostics: 209 -Tr(V)/Tr(B) for alpha-alpha pairs: 0.089284 210 -Tr(V)/Tr(B) for alpha-beta pairs: 0.161984 211 212 Alpha-alpha MBPT2-R12/A pair energies: 213 i j mp2(ij) r12(ij) mp2-r12(ij) 214 ----- ----- ------------ ------------ ------------ 215 2 1 -0.003960461 -0.001320330 -0.005280791 216 3 1 -0.003747485 -0.001683595 -0.005431080 217 3 2 -0.012542918 -0.001992856 -0.014535774 218 4 1 -0.003902777 -0.002216150 -0.006118926 219 4 2 -0.013243015 -0.002184662 -0.015427676 220 4 3 -0.013233124 -0.002586589 -0.015819713 221 222 Alpha-beta MBPT2-R12/A pair energies: 223 i j mp2(ij) r12(ij) mp2-r12(ij) 224 ----- ----- ------------ ------------ ------------ 225 1 1 -0.008947046 -0.004152508 -0.013099554 226 1 2 -0.007126329 -0.003853651 -0.010979980 227 1 3 -0.005670300 -0.003889940 -0.009560240 228 1 4 -0.005513297 -0.004666563 -0.010179860 229 2 1 -0.007126329 -0.003853651 -0.010979980 230 2 2 -0.019751020 -0.004663582 -0.024414602 231 2 3 -0.009497153 -0.002305946 -0.011803099 232 2 4 -0.007762950 -0.003392967 -0.011155917 233 3 1 -0.005670300 -0.003889940 -0.009560240 234 3 2 -0.009497153 -0.002305946 -0.011803099 235 3 3 -0.017329041 -0.006957723 -0.024286764 236 3 4 -0.008329162 -0.004363087 -0.012692249 237 4 1 -0.005513297 -0.004666563 -0.010179860 238 4 2 -0.007762950 -0.003392967 -0.011155917 239 4 3 -0.008329162 -0.004363087 -0.012692249 240 4 4 -0.016925640 -0.007869918 -0.024795558 241 242 RHF energy [au]: -76.025888240260 243 MP2 correlation energy [au]: -0.201380908046 244 (MBPT2)-R12/ A correlation energy [au]: -0.080572222742 245 MBPT2-R12/ A correlation energy [au]: -0.281953130788 246 MBPT2-R12/ A energy [au]: -76.307841371048 247 248 249 Alpha-alpha MBPT2-R12/A' pair energies: 250 i j mp2(ij) r12(ij) mp2-r12(ij) 251 ----- ----- ------------ ------------ ------------ 252 2 1 -0.003960461 -0.001317756 -0.005278217 253 3 1 -0.003747485 -0.001683595 -0.005431080 254 3 2 -0.012542918 -0.001994326 -0.014537244 255 4 1 -0.003902777 -0.002216166 -0.006118943 256 4 2 -0.013243015 -0.002184662 -0.015427676 257 4 3 -0.013233124 -0.002589307 -0.015822431 258 259 Alpha-beta MBPT2-R12/A' pair energies: 260 i j mp2(ij) r12(ij) mp2-r12(ij) 261 ----- ----- ------------ ------------ ------------ 262 1 1 -0.008947046 -0.003809393 -0.012756439 263 1 2 -0.007126329 -0.003853955 -0.010980284 264 1 3 -0.005670300 -0.003876967 -0.009547267 265 1 4 -0.005513297 -0.004667061 -0.010180358 266 2 1 -0.007126329 -0.003853955 -0.010980284 267 2 2 -0.019751020 -0.004726766 -0.024477786 268 2 3 -0.009497153 -0.002310632 -0.011807785 269 2 4 -0.007762950 -0.003392967 -0.011155917 270 3 1 -0.005670300 -0.003876967 -0.009547267 271 3 2 -0.009497153 -0.002310632 -0.011807785 272 3 3 -0.017329041 -0.007039993 -0.024369033 273 3 4 -0.008329162 -0.004363060 -0.012692222 274 4 1 -0.005513297 -0.004667061 -0.010180358 275 4 2 -0.007762950 -0.003392967 -0.011155917 276 4 3 -0.008329162 -0.004363060 -0.012692222 277 4 4 -0.016925640 -0.007956595 -0.024882235 278 279 RHF energy [au]: -76.025888240260 280 MP2 correlation energy [au]: -0.201380908046 281 (MBPT2)-R12/A' correlation energy [au]: -0.080447844585 282 MBPT2-R12/A' correlation energy [au]: -0.281828752630 283 MBPT2-R12/A' energy [au]: -76.307716992891 284 285Value of the MolecularEnergy: -76.3077169929 286 287 MBPT2_R12: 288 Standard Approximation: A' 289 Spin-adapted algorithm: false 290 Transformed Integrals file: /tmp/r12ints.dat 291 292 Auxiliary Basis: 293 GaussianBasisSet: 294 nbasis = 41 295 nshell = 18 296 nprim = 31 297 name = "aug-cc-pVDZ" 298 299 MBPT2: 300 Function Parameters: 301 value_accuracy = 1.718623e-07 (1.000000e-06) (computed) 302 gradient_accuracy = 0.000000e+00 (1.000000e-06) 303 hessian_accuracy = 0.000000e+00 (1.000000e-04) 304 305 Molecular Coordinates: 306 IntMolecularCoor Parameters: 307 update_bmat = no 308 scale_bonds = 1 309 scale_bends = 1 310 scale_tors = 1 311 scale_outs = 1 312 symmetry_tolerance = 1.000000e-05 313 simple_tolerance = 1.000000e-03 314 coordinate_tolerance = 1.000000e-07 315 have_fixed_values = 0 316 max_update_steps = 100 317 max_update_disp = 0.500000 318 have_fixed_values = 0 319 320 Molecular formula: H2O 321 molecule<Molecule>: ( 322 symmetry = c2v 323 unit = "angstrom" 324 { n atoms geometry }={ 325 1 O [ 0.0000000000 0.0000000000 0.3693729440] 326 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 327 3 H [ -0.7839758990 -0.0000000000 -0.1846864720] 328 } 329 ) 330 Atomic Masses: 331 15.99491 1.00783 1.00783 332 333 Bonds: 334 STRE s1 0.96000 1 2 O-H 335 STRE s2 0.96000 1 3 O-H 336 Bends: 337 BEND b1 109.50000 2 1 3 H-O-H 338 339 SymmMolecularCoor Parameters: 340 change_coordinates = no 341 transform_hessian = yes 342 max_kappa2 = 10.000000 343 344 GaussianBasisSet: 345 nbasis = 24 346 nshell = 11 347 nprim = 24 348 name = "cc-pVDZ" 349 Reference Wavefunction: 350 Function Parameters: 351 value_accuracy = 1.718623e-09 (1.000000e-08) (computed) 352 gradient_accuracy = 0.000000e+00 (1.000000e-06) 353 hessian_accuracy = 0.000000e+00 (1.000000e-04) 354 355 Molecule: 356 Molecular formula: H2O 357 molecule<Molecule>: ( 358 symmetry = c2v 359 unit = "angstrom" 360 { n atoms geometry }={ 361 1 O [ 0.0000000000 0.0000000000 0.3693729440] 362 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 363 3 H [ -0.7839758990 -0.0000000000 -0.1846864720] 364 } 365 ) 366 Atomic Masses: 367 15.99491 1.00783 1.00783 368 369 GaussianBasisSet: 370 nbasis = 24 371 nshell = 11 372 nprim = 24 373 name = "cc-pVDZ" 374 SCF Parameters: 375 maxiter = 40 376 density_reset_frequency = 10 377 savestate_iter = 0 378 savestate_frequency = 1 379 level_shift = 0.000000 380 381 CLSCF Parameters: 382 charge = 0 383 ndocc = 5 384 docc = [ 3 0 1 1 ] 385 386 387 The following keywords in "mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.in" were ignored: 388 mpqc:mole:reference:guess_wavefunction:multiplicity 389 mpqc:mole:reference:multiplicity 390 391 CPU Wall 392mpqc: 2.53 2.57 393 calc: 2.27 2.32 394 mp2-r12/a energy: 2.27 2.31 395 mp2-r12/a pair energies: 0.00 0.00 396 mp2-r12/a' pair energies: 0.01 0.01 397 r12a-abs-mem: 0.78 0.79 398 mp2-r12/a passes: 0.77 0.78 399 4. q.t.: 0.00 0.00 400 MO ints store: 0.00 0.00 401 grt+1.qt+2.qt: 0.77 0.78 402 mp2-r12a intermeds: 0.00 0.00 403 MO ints contraction: 0.00 0.00 404 MO ints retrieve: 0.00 0.00 405 r12a-sbs-mem: 0.38 0.38 406 mp2-r12/a passes: 0.37 0.37 407 3. q.t.: 0.00 0.00 408 4. q.t.: 0.00 0.00 409 MO ints store: 0.00 0.00 410 compute emp2: 0.00 0.00 411 grt+1.qt+2.qt: 0.37 0.37 412 mp2-r12a intermeds: 0.01 0.00 413 MO ints contraction: 0.01 0.00 414 MO ints retrieve: 0.00 0.00 415 vector: 1.10 1.13 416 density: 0.00 0.00 417 evals: 0.00 0.00 418 extrap: 0.01 0.01 419 fock: 1.09 1.11 420 accum: 0.00 0.00 421 ao_gmat: 1.05 1.07 422 start thread: 1.04 1.07 423 stop thread: 0.00 0.00 424 init pmax: 0.00 0.00 425 local data: 0.00 0.00 426 setup: 0.01 0.02 427 sum: 0.00 0.00 428 symm: 0.02 0.02 429 input: 0.26 0.26 430 vector: 0.16 0.16 431 density: 0.00 0.00 432 evals: 0.00 0.00 433 extrap: 0.01 0.01 434 fock: 0.15 0.15 435 accum: 0.00 0.00 436 ao_gmat: 0.13 0.13 437 start thread: 0.13 0.13 438 stop thread: 0.00 0.00 439 init pmax: 0.00 0.00 440 local data: 0.00 0.00 441 setup: 0.01 0.01 442 sum: 0.00 0.00 443 symm: 0.01 0.01 444 445 End Time: Tue Aug 5 15:49:28 2003 446 447