1 2 MPQC: Massively Parallel Quantum Chemistry 3 Version 2.1.0-alpha-gcc3 4 5 Machine: i686-pc-linux-gnu 6 User: cljanss@aros.ca.sandia.gov 7 Start Time: Sat Apr 6 13:35:46 2002 8 9 Using ProcMessageGrp for message passing (number of nodes = 1). 10 Using PthreadThreadGrp for threading (number of threads = 2). 11 Using ProcMemoryGrp for distributed shared memory. 12 Total number of processors = 2 13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. 14 15 IntCoorGen: generated 3 coordinates. 16 Forming optimization coordinates: 17 SymmMolecularCoor::form_variable_coordinates() 18 expected 3 coordinates 19 found 2 variable coordinates 20 found 0 constant coordinates 21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. 22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. 23 24 CLSCF::init: total charge = 0 25 26 docc = [ 5 ] 27 nbasis = 7 28 29 CLSCF::init: total charge = 0 30 31 docc = [ 5 ] 32 nbasis = 7 33 34 Molecular formula H2O 35 36 MPQC options: 37 matrixkit = <ReplSCMatrixKit> 38 filename = h2ofrq_scfsto3gc2voptfrq 39 restart_file = h2ofrq_scfsto3gc2voptfrq.ckpt 40 restart = no 41 checkpoint = no 42 savestate = no 43 do_energy = yes 44 do_gradient = no 45 optimize = yes 46 write_pdb = no 47 print_mole = yes 48 print_timings = yes 49 50 SCF::compute: energy accuracy = 1.0000000e-06 51 52 integral intermediate storage = 31876 bytes 53 integral cache = 31967676 bytes 54 Using symmetric orthogonalization. 55 n(SO): 7 56 Maximum orthogonalization residual = 1.9104 57 Minimum orthogonalization residual = 0.344888 58 Using symmetric orthogonalization. 59 n(SO): 7 60 Maximum orthogonalization residual = 1.9104 61 Minimum orthogonalization residual = 0.344888 62 Using guess wavefunction as starting vector 63 64 SCF::compute: energy accuracy = 1.0000000e-06 65 66 integral intermediate storage = 31876 bytes 67 integral cache = 31967676 bytes 68 Starting from core Hamiltonian guess 69 70 nuclear repulsion energy = 9.1571164588 71 72 733 integrals 73 iter 1 energy = -74.6468200575 delta = 7.47196e-01 74 733 integrals 75 iter 2 energy = -74.9403205745 delta = 2.23216e-01 76 733 integrals 77 iter 3 energy = -74.9595428818 delta = 6.69340e-02 78 733 integrals 79 iter 4 energy = -74.9606520926 delta = 2.02576e-02 80 733 integrals 81 iter 5 energy = -74.9607020706 delta = 4.09811e-03 82 733 integrals 83 iter 6 energy = -74.9607024821 delta = 3.66040e-04 84 733 integrals 85 iter 7 energy = -74.9607024827 delta = 1.47732e-05 86 87 HOMO is 5 A = -0.386942 88 LUMO is 6 A = 0.592900 89 90 total scf energy = -74.9607024827 91 92 nuclear repulsion energy = 9.1571164588 93 94 733 integrals 95 iter 1 energy = -74.9607024827 delta = 7.72168e-01 96 733 integrals 97 iter 2 energy = -74.9607024827 delta = 6.14966e-10 98 99 HOMO is 5 A = -0.386942 100 LUMO is 6 A = 0.592900 101 102 total scf energy = -74.9607024827 103 104 SCF::compute: gradient accuracy = 1.0000000e-04 105 106 Total Gradient: 107 1 O -0.0000000000 0.0000000000 -0.0729842490 108 2 H -0.0120904564 0.0000000000 0.0364921245 109 3 H 0.0120904564 0.0000000000 0.0364921245 110 111 Max Gradient : 0.0729842490 0.0001000000 no 112 Max Displacement : 0.1100275815 0.0001000000 no 113 Gradient*Displace: 0.0116038775 0.0001000000 no 114 115 taking step of size 0.195457 116 117 CLHF: changing atomic coordinates: 118 Molecular formula: H2O 119 molecule<Molecule>: ( 120 symmetry = c1 121 unit = "angstrom" 122 { n atoms geometry }={ 123 1 O [ -0.0000000000 -0.0000000000 0.4275970369] 124 2 H [ 0.7743131296 0.0000000000 -0.2137985184] 125 3 H [ -0.7743131296 0.0000000000 -0.2137985184] 126 } 127 ) 128 Atomic Masses: 129 15.99491 1.00783 1.00783 130 131 SCF::compute: energy accuracy = 6.0140210e-07 132 133 integral intermediate storage = 31876 bytes 134 integral cache = 31967676 bytes 135 nuclear repulsion energy = 8.7625686681 136 137 Using symmetric orthogonalization. 138 n(SO): 7 139 Maximum orthogonalization residual = 1.88345 140 Minimum orthogonalization residual = 0.373661 141 733 integrals 142 iter 1 energy = -74.9600557457 delta = 7.66216e-01 143 733 integrals 144 iter 2 energy = -74.9645681484 delta = 3.07904e-02 145 733 integrals 146 iter 3 energy = -74.9652139114 delta = 1.22430e-02 147 733 integrals 148 iter 4 energy = -74.9652936737 delta = 5.30781e-03 149 733 integrals 150 iter 5 energy = -74.9652956044 delta = 6.65831e-04 151 733 integrals 152 iter 6 energy = -74.9652956528 delta = 1.17553e-04 153 733 integrals 154 iter 7 energy = -74.9652956528 delta = 5.13824e-07 155 156 HOMO is 5 A = -0.391460 157 LUMO is 6 A = 0.565640 158 159 total scf energy = -74.9652956528 160 161 SCF::compute: gradient accuracy = 6.0140210e-05 162 163 Total Gradient: 164 1 O 0.0000000000 0.0000000000 0.0189281435 165 2 H 0.0161925604 -0.0000000000 -0.0094640718 166 3 H -0.0161925604 -0.0000000000 -0.0094640718 167 168 Max Gradient : 0.0189281435 0.0001000000 no 169 Max Displacement : 0.0462248233 0.0001000000 no 170 Gradient*Displace: 0.0014817497 0.0001000000 no 171 172 taking step of size 0.058908 173 174 CLHF: changing atomic coordinates: 175 Molecular formula: H2O 176 molecule<Molecule>: ( 177 symmetry = c1 178 unit = "angstrom" 179 { n atoms geometry }={ 180 1 O [ -0.0000000000 -0.0000000000 0.4278812074] 181 2 H [ 0.7498520047 0.0000000000 -0.2139406037] 182 3 H [ -0.7498520047 0.0000000000 -0.2139406037] 183 } 184 ) 185 Atomic Masses: 186 15.99491 1.00783 1.00783 187 188 SCF::compute: energy accuracy = 2.1310519e-07 189 190 integral intermediate storage = 31876 bytes 191 integral cache = 31967676 bytes 192 nuclear repulsion energy = 8.9310141606 193 194 Using symmetric orthogonalization. 195 n(SO): 7 196 Maximum orthogonalization residual = 1.91335 197 Minimum orthogonalization residual = 0.361664 198 733 integrals 199 iter 1 energy = -74.9655992543 delta = 7.79083e-01 200 733 integrals 201 iter 2 energy = -74.9658114788 delta = 5.62911e-03 202 733 integrals 203 iter 3 energy = -74.9658210078 delta = 1.05601e-03 204 733 integrals 205 iter 4 energy = -74.9658214097 delta = 2.78062e-04 206 733 integrals 207 iter 5 energy = -74.9658214119 delta = 1.59594e-05 208 733 integrals 209 iter 6 energy = -74.9658214122 delta = 1.06676e-05 210 211 HOMO is 5 A = -0.393473 212 LUMO is 6 A = 0.585729 213 214 total scf energy = -74.9658214122 215 216 SCF::compute: gradient accuracy = 2.1310519e-05 217 218 Total Gradient: 219 1 O 0.0000000000 -0.0000000000 0.0004917686 220 2 H -0.0049560024 0.0000000000 -0.0002458843 221 3 H 0.0049560024 -0.0000000000 -0.0002458843 222 223 Max Gradient : 0.0049560024 0.0001000000 no 224 Max Displacement : 0.0166002180 0.0001000000 no 225 Gradient*Displace: 0.0001709563 0.0001000000 no 226 227 taking step of size 0.022950 228 229 CLHF: changing atomic coordinates: 230 Molecular formula: H2O 231 molecule<Molecule>: ( 232 symmetry = c1 233 unit = "angstrom" 234 { n atoms geometry }={ 235 1 O [ -0.0000000000 -0.0000000000 0.4232792967] 236 2 H [ 0.7586364624 -0.0000000000 -0.2116396483] 237 3 H [ -0.7586364624 -0.0000000000 -0.2116396483] 238 } 239 ) 240 Atomic Masses: 241 15.99491 1.00783 1.00783 242 243 SCF::compute: energy accuracy = 8.1481549e-08 244 245 integral intermediate storage = 31876 bytes 246 integral cache = 31967676 bytes 247 nuclear repulsion energy = 8.9074557278 248 249 Using symmetric orthogonalization. 250 n(SO): 7 251 Maximum orthogonalization residual = 1.9058 252 Minimum orthogonalization residual = 0.363085 253 733 integrals 254 iter 1 energy = -74.9658760001 delta = 7.77075e-01 255 733 integrals 256 iter 2 energy = -74.9658960905 delta = 1.56731e-03 257 733 integrals 258 iter 3 energy = -74.9659002608 delta = 9.53666e-04 259 733 integrals 260 iter 4 energy = -74.9659005409 delta = 3.41816e-04 261 733 integrals 262 iter 5 energy = -74.9659005417 delta = 1.22645e-05 263 733 integrals 264 iter 6 energy = -74.9659005417 delta = 5.60889e-07 265 266 HOMO is 5 A = -0.392545 267 LUMO is 6 A = 0.581747 268 269 total scf energy = -74.9659005417 270 271 SCF::compute: gradient accuracy = 8.1481549e-06 272 273 Total Gradient: 274 1 O -0.0000000000 -0.0000000000 -0.0006048632 275 2 H 0.0001386420 0.0000000000 0.0003024316 276 3 H -0.0001386420 -0.0000000000 0.0003024316 277 278 Max Gradient : 0.0006048632 0.0001000000 no 279 Max Displacement : 0.0011699905 0.0001000000 no 280 Gradient*Displace: 0.0000013466 0.0001000000 yes 281 282 taking step of size 0.002198 283 284 CLHF: changing atomic coordinates: 285 Molecular formula: H2O 286 molecule<Molecule>: ( 287 symmetry = c1 288 unit = "angstrom" 289 { n atoms geometry }={ 290 1 O [ -0.0000000000 -0.0000000000 0.4238984290] 291 2 H [ 0.7580924982 -0.0000000000 -0.2119492145] 292 3 H [ -0.7580924982 -0.0000000000 -0.2119492145] 293 } 294 ) 295 Atomic Masses: 296 15.99491 1.00783 1.00783 297 298 SCF::compute: energy accuracy = 4.8212102e-09 299 300 integral intermediate storage = 31876 bytes 301 integral cache = 31967676 bytes 302 nuclear repulsion energy = 8.9061536070 303 304 Using symmetric orthogonalization. 305 n(SO): 7 306 Maximum orthogonalization residual = 1.90602 307 Minimum orthogonalization residual = 0.363205 308 733 integrals 309 iter 1 energy = -74.9659007700 delta = 7.76697e-01 310 733 integrals 311 iter 2 energy = -74.9659011131 delta = 2.61340e-04 312 733 integrals 313 iter 3 energy = -74.9659011859 delta = 1.48080e-04 314 733 integrals 315 iter 4 energy = -74.9659011889 delta = 3.21369e-05 316 733 integrals 317 iter 5 energy = -74.9659011889 delta = 2.79415e-06 318 731 integrals 319 iter 6 energy = -74.9659011888 delta = 3.45305e-07 320 321 HOMO is 5 A = -0.392617 322 LUMO is 6 A = 0.581763 323 324 total scf energy = -74.9659011888 325 326 SCF::compute: gradient accuracy = 4.8212102e-07 327 328 Total Gradient: 329 1 O -0.0000000000 -0.0000000000 0.0000640341 330 2 H 0.0000291212 0.0000000000 -0.0000320170 331 3 H -0.0000291212 -0.0000000000 -0.0000320170 332 333 Max Gradient : 0.0000640341 0.0001000000 yes 334 Max Displacement : 0.0000580782 0.0001000000 yes 335 Gradient*Displace: 0.0000000071 0.0001000000 yes 336 337 All convergence criteria have been met. 338 The optimization has converged. 339 340 Value of the MolecularEnergy: -74.9659011888 341 342 The external rank is 6 343 Computing molecular hessian from 6 displacements: 344 Starting at displacement: 0 345 Hessian options: 346 displacement: 0.01 bohr 347 gradient_accuracy: 1e-05 au 348 eliminate_cubic_terms: yes 349 only_totally_symmetric: no 350 351 Beginning displacement 0: 352 Molecule: setting point group to c1 353 Displacement is A1 in c2v. Using point group c1 for displaced molecule. 354 355 SCF::compute: energy accuracy = 1.0000000e-07 356 357 integral intermediate storage = 31876 bytes 358 integral cache = 31967676 bytes 359 nuclear repulsion energy = 8.9061536070 360 361 Using symmetric orthogonalization. 362 n(SO): 7 363 Maximum orthogonalization residual = 1.90602 364 Minimum orthogonalization residual = 0.363205 365 733 integrals 366 iter 1 energy = -74.9659011889 delta = 7.76791e-01 367 733 integrals 368 iter 2 energy = -74.9659011889 delta = 4.78834e-11 369 370 HOMO is 5 A = -0.392617 371 LUMO is 6 A = 0.581763 372 373 total scf energy = -74.9659011889 374 375 SCF::compute: gradient accuracy = 1.0000000e-05 376 377 Total Gradient: 378 1 O -0.0000000000 -0.0000000000 0.0000640341 379 2 H 0.0000291212 0.0000000000 -0.0000320171 380 3 H -0.0000291212 -0.0000000000 -0.0000320171 381 382 Beginning displacement 1: 383 Molecule: setting point group to c1 384 Displacement is A1 in c2v. Using point group c1 for displaced molecule. 385 386 SCF::compute: energy accuracy = 1.0000000e-07 387 388 integral intermediate storage = 31876 bytes 389 integral cache = 31967676 bytes 390 nuclear repulsion energy = 8.9017652169 391 392 Using symmetric orthogonalization. 393 n(SO): 7 394 Maximum orthogonalization residual = 1.90738 395 Minimum orthogonalization residual = 0.363655 396 733 integrals 397 iter 1 energy = -74.9658762357 delta = 7.76615e-01 398 733 integrals 399 iter 2 energy = -74.9658835013 delta = 1.18413e-03 400 733 integrals 401 iter 3 energy = -74.9658851062 delta = 7.15106e-04 402 733 integrals 403 iter 4 energy = -74.9658851505 delta = 1.22961e-04 404 733 integrals 405 iter 5 energy = -74.9658851510 delta = 1.04249e-05 406 731 integrals 407 iter 6 energy = -74.9658851506 delta = 1.26702e-06 408 409 HOMO is 5 A = -0.392971 410 LUMO is 6 A = 0.582017 411 412 total scf energy = -74.9658851506 413 414 SCF::compute: gradient accuracy = 1.0000000e-05 415 416 Total Gradient: 417 1 O -0.0000000000 -0.0000000000 0.0029890656 418 2 H -0.0007094581 0.0000000000 -0.0014945328 419 3 H 0.0007094581 -0.0000000000 -0.0014945328 420 421 Beginning displacement 2: 422 Molecule: setting point group to c1 423 Displacement is A1 in c2v. Using point group c1 for displaced molecule. 424 425 SCF::compute: energy accuracy = 1.0000000e-07 426 427 integral intermediate storage = 31876 bytes 428 integral cache = 31967676 bytes 429 nuclear repulsion energy = 8.9508812501 430 431 Using symmetric orthogonalization. 432 n(SO): 7 433 Maximum orthogonalization residual = 1.91146 434 Minimum orthogonalization residual = 0.359915 435 733 integrals 436 iter 1 energy = -74.9657834852 delta = 7.77902e-01 437 733 integrals 438 iter 2 energy = -74.9658377567 delta = 3.47008e-03 439 733 integrals 440 iter 3 energy = -74.9658450691 delta = 1.31938e-03 441 733 integrals 442 iter 4 energy = -74.9658459457 delta = 5.58077e-04 443 733 integrals 444 iter 5 energy = -74.9658459678 delta = 7.35883e-05 445 733 integrals 446 iter 6 energy = -74.9658459683 delta = 1.18429e-05 447 448 HOMO is 5 A = -0.392701 449 LUMO is 6 A = 0.586163 450 451 total scf energy = -74.9658459683 452 453 SCF::compute: gradient accuracy = 1.0000000e-05 454 455 Total Gradient: 456 1 O -0.0000000000 -0.0000000000 -0.0078502085 457 2 H -0.0042547284 0.0000000000 0.0039251043 458 3 H 0.0042547284 -0.0000000000 0.0039251043 459 460 Beginning displacement 3: 461 Molecule: setting point group to c1 462 Displacement is A1 in c2v. Using point group c1 for displaced molecule. 463 464 SCF::compute: energy accuracy = 1.0000000e-07 465 466 integral intermediate storage = 31876 bytes 467 integral cache = 31967676 bytes 468 nuclear repulsion energy = 8.9103309454 469 470 Using symmetric orthogonalization. 471 n(SO): 7 472 Maximum orthogonalization residual = 1.90465 473 Minimum orthogonalization residual = 0.362783 474 733 integrals 475 iter 1 energy = -74.9658726258 delta = 7.76047e-01 476 733 integrals 477 iter 2 energy = -74.9658850747 delta = 1.41184e-03 478 733 integrals 479 iter 3 energy = -74.9658856405 delta = 2.86074e-04 480 733 integrals 481 iter 4 energy = -74.9658856659 delta = 8.51254e-05 482 733 integrals 483 iter 5 energy = -74.9658856661 delta = 6.25004e-06 484 733 integrals 485 iter 6 energy = -74.9658856661 delta = 4.11396e-06 486 487 HOMO is 5 A = -0.392253 488 LUMO is 6 A = 0.581454 489 490 total scf energy = -74.9658856661 491 492 SCF::compute: gradient accuracy = 1.0000000e-05 493 494 Total Gradient: 495 1 O -0.0000000000 -0.0000000000 -0.0028306959 496 2 H 0.0007678399 0.0000000000 0.0014153479 497 3 H -0.0007678399 -0.0000000000 0.0014153479 498 499 Beginning displacement 4: 500 Molecule: setting point group to c1 501 Displacement is A1 in c2v. Using point group c1 for displaced molecule. 502 503 SCF::compute: energy accuracy = 1.0000000e-07 504 505 integral intermediate storage = 31876 bytes 506 integral cache = 31967676 bytes 507 nuclear repulsion energy = 8.8618348904 508 509 Using symmetric orthogonalization. 510 n(SO): 7 511 Maximum orthogonalization residual = 1.9006 512 Minimum orthogonalization residual = 0.366497 513 733 integrals 514 iter 1 energy = -74.9657839616 delta = 7.75732e-01 515 733 integrals 516 iter 2 energy = -74.9658370780 delta = 3.40098e-03 517 733 integrals 518 iter 3 energy = -74.9658442546 delta = 1.29084e-03 519 733 integrals 520 iter 4 energy = -74.9658451392 delta = 5.55750e-04 521 733 integrals 522 iter 5 energy = -74.9658451628 delta = 7.50195e-05 523 733 integrals 524 iter 6 energy = -74.9658451634 delta = 1.30350e-05 525 526 HOMO is 5 A = -0.392544 527 LUMO is 6 A = 0.577386 528 529 total scf energy = -74.9658451634 530 531 SCF::compute: gradient accuracy = 1.0000000e-05 532 533 Total Gradient: 534 1 O 0.0000000000 -0.0000000000 0.0078142156 535 2 H 0.0041813176 0.0000000000 -0.0039071078 536 3 H -0.0041813176 -0.0000000000 -0.0039071078 537 538 Beginning displacement 5: 539 Displacement is B1 in c2v. Using point group c1 for displaced molecule. 540 541 SCF::compute: energy accuracy = 1.0000000e-07 542 543 integral intermediate storage = 31876 bytes 544 integral cache = 31967676 bytes 545 nuclear repulsion energy = 8.9063915734 546 547 Using symmetric orthogonalization. 548 n(SO): 7 549 Maximum orthogonalization residual = 1.90605 550 Minimum orthogonalization residual = 0.363005 551 733 integrals 552 iter 1 energy = -74.9657678554 delta = 7.77729e-01 553 733 integrals 554 iter 2 energy = -74.9658225593 delta = 2.80290e-03 555 733 integrals 556 iter 3 energy = -74.9658263905 delta = 8.21381e-04 557 733 integrals 558 iter 4 energy = -74.9658267503 delta = 3.27011e-04 559 733 integrals 560 iter 5 energy = -74.9658267669 delta = 6.55565e-05 561 733 integrals 562 iter 6 energy = -74.9658267676 delta = 1.38789e-05 563 733 integrals 564 iter 7 energy = -74.9658267676 delta = 8.86547e-07 565 733 integrals 566 iter 8 energy = -74.9658267676 delta = 2.78572e-07 567 568 HOMO is 5 A = -0.392624 569 LUMO is 6 A = 0.581491 570 571 total scf energy = -74.9658267676 572 573 SCF::compute: gradient accuracy = 1.0000000e-05 574 575 Total Gradient: 576 1 O 0.0109383730 -0.0000000000 -0.0000910837 577 2 H -0.0055098015 0.0000000000 0.0046330688 578 3 H -0.0054285715 -0.0000000000 -0.0045419850 579 The external rank is 6 580 581 Frequencies (cm-1; negative is imaginary): 582 A1 583 1 4139.82 584 2 2170.12 585 586 B1 587 3 4390.84 588 589 THERMODYNAMIC ANALYSIS: 590 591 Contributions to the nonelectronic enthalpy at 298.15 K: 592 kJ/mol kcal/mol 593 E0vib = 64.0049 15.2975 594 Evib(T) = 0.0007 0.0002 595 Erot(T) = 3.7185 0.8887 596 Etrans(T) = 3.7185 0.8887 597 PV(T) = 2.4790 0.5925 598 Total nonelectronic enthalpy: 599 H_nonel(T) = 73.9215 17.6677 600 601 Contributions to the entropy at 298.15 K and 1.0 atm: 602 J/(mol*K) cal/(mol*K) 603 S_trans(T,P) = 144.8020 34.6085 604 S_rot(T) = 44.6554 10.6729 605 S_vib(T) = 0.0027 0.0006 606 S_el = 0.0000 0.0000 607 Total entropy: 608 S_total(T,P) = 189.4601 45.2820 609 610 Various data used for thermodynamic analysis: 611 612 Nonlinear molecule 613 Principal moments of inertia (amu*angstrom^2): 0.72373, 1.15840, 1.88213 614 Point group: c2v 615 Order of point group: 4 616 Rotational symmetry number: 2 617 Rotational temperatures (K): 33.5129, 20.9377, 12.8866 618 Electronic degeneracy: 1 619 620 Function Parameters: 621 value_accuracy = 2.075779e-08 (1.000000e-07) 622 gradient_accuracy = 2.075779e-06 (4.821210e-07) 623 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed) 624 625 Molecular Coordinates: 626 IntMolecularCoor Parameters: 627 update_bmat = no 628 scale_bonds = 1 629 scale_bends = 1 630 scale_tors = 1 631 scale_outs = 1 632 symmetry_tolerance = 1.000000e-05 633 simple_tolerance = 1.000000e-03 634 coordinate_tolerance = 1.000000e-07 635 have_fixed_values = 0 636 max_update_steps = 100 637 max_update_disp = 0.500000 638 have_fixed_values = 0 639 640 Molecular formula: H2O 641 molecule<Molecule>: ( 642 symmetry = c1 643 unit = "angstrom" 644 { n atoms geometry }={ 645 1 O [ -0.0000000000 -0.0000000000 0.4238984290] 646 2 H [ 0.7580924982 -0.0000000000 -0.2119492145] 647 3 H [ -0.7580924982 -0.0000000000 -0.2119492145] 648 } 649 ) 650 Atomic Masses: 651 15.99491 1.00783 1.00783 652 653 Bonds: 654 STRE s1 0.98945 1 2 O-H 655 STRE s2 0.98945 1 3 O-H 656 Bends: 657 BEND b1 100.02373 2 1 3 H-O-H 658 659 SymmMolecularCoor Parameters: 660 change_coordinates = no 661 transform_hessian = yes 662 max_kappa2 = 10.000000 663 664 GaussianBasisSet: 665 nbasis = 7 666 nshell = 4 667 nprim = 12 668 name = "STO-3G" 669 670 SCF::compute: energy accuracy = 1.0000000e-07 671 672 integral intermediate storage = 31876 bytes 673 integral cache = 31967676 bytes 674 nuclear repulsion energy = 8.9061536070 675 676 Using symmetric orthogonalization. 677 n(SO): 7 678 Maximum orthogonalization residual = 1.90602 679 Minimum orthogonalization residual = 0.363205 680 733 integrals 681 iter 1 energy = -74.9658709402 delta = 7.76790e-01 682 733 integrals 683 iter 2 energy = -74.9658997032 delta = 1.50404e-03 684 733 integrals 685 iter 3 energy = -74.9659011256 delta = 3.76760e-04 686 733 integrals 687 iter 4 energy = -74.9659011875 delta = 9.05876e-05 688 733 integrals 689 iter 5 energy = -74.9659011889 delta = 1.70143e-05 690 733 integrals 691 iter 6 energy = -74.9659011889 delta = 5.76397e-07 692 693 HOMO is 5 A = -0.392617 694 LUMO is 6 A = 0.581763 695 696 total scf energy = -74.9659011889 697 Natural Population Analysis: 698 n atom charge ne(S) ne(P) 699 1 O -0.365860 3.772732 4.593129 700 2 H 0.182930 0.817070 701 3 H 0.182930 0.817070 702 703 SCF Parameters: 704 maxiter = 40 705 density_reset_frequency = 10 706 level_shift = 0.000000 707 708 CLSCF Parameters: 709 charge = 0 710 ndocc = 5 711 docc = [ 5 ] 712 713 The following keywords in "h2ofrq_scfsto3gc2voptfrq.in" were ignored: 714 mpqc:mole:guess_wavefunction:multiplicity 715 mpqc:mole:multiplicity 716 717 CPU Wall 718mpqc: 0.78 0.81 719 NAO: 0.03 0.03 720 vector: 0.02 0.02 721 density: 0.00 0.00 722 evals: 0.00 0.00 723 extrap: 0.00 0.00 724 fock: 0.00 0.01 725 accum: 0.00 0.00 726 ao_gmat: 0.00 0.01 727 start thread: 0.00 0.00 728 stop thread: 0.00 0.00 729 init pmax: 0.00 0.00 730 local data: 0.00 0.00 731 setup: 0.00 0.00 732 sum: 0.00 0.00 733 symm: 0.00 0.00 734 calc: 0.29 0.31 735 compute gradient: 0.15 0.16 736 nuc rep: 0.00 0.00 737 one electron gradient: 0.03 0.02 738 overlap gradient: 0.00 0.01 739 two electron gradient: 0.12 0.14 740 contribution: 0.01 0.03 741 start thread: 0.01 0.03 742 stop thread: 0.00 0.00 743 setup: 0.11 0.11 744 vector: 0.12 0.13 745 density: 0.00 0.00 746 evals: 0.01 0.01 747 extrap: 0.01 0.01 748 fock: 0.03 0.03 749 accum: 0.00 0.00 750 ao_gmat: 0.02 0.03 751 start thread: 0.02 0.02 752 stop thread: 0.00 0.00 753 init pmax: 0.00 0.00 754 local data: 0.00 0.00 755 setup: 0.00 0.00 756 sum: 0.00 0.00 757 symm: 0.00 0.00 758 vector: 0.02 0.02 759 density: 0.00 0.00 760 evals: 0.00 0.00 761 extrap: 0.01 0.00 762 fock: 0.00 0.01 763 accum: 0.00 0.00 764 ao_gmat: 0.00 0.01 765 start thread: 0.00 0.00 766 stop thread: 0.00 0.00 767 init pmax: 0.00 0.00 768 local data: 0.00 0.00 769 setup: 0.00 0.00 770 sum: 0.00 0.00 771 symm: 0.00 0.00 772 hessian: 0.32 0.34 773 compute gradient: 0.20 0.20 774 nuc rep: 0.00 0.00 775 one electron gradient: 0.02 0.02 776 overlap gradient: 0.02 0.01 777 two electron gradient: 0.16 0.17 778 contribution: 0.03 0.04 779 start thread: 0.03 0.03 780 stop thread: 0.00 0.00 781 setup: 0.13 0.13 782 vector: 0.12 0.13 783 density: 0.01 0.00 784 evals: 0.00 0.01 785 extrap: 0.03 0.02 786 fock: 0.03 0.04 787 accum: 0.00 0.00 788 ao_gmat: 0.02 0.03 789 start thread: 0.02 0.02 790 stop thread: 0.00 0.00 791 init pmax: 0.00 0.00 792 local data: 0.00 0.00 793 setup: 0.00 0.00 794 sum: 0.01 0.00 795 symm: 0.00 0.00 796 input: 0.13 0.13 797 798 End Time: Sat Apr 6 13:35:47 2002 799 800