1 argument 1 = startag.nw 2 3 4 5============================== echo of input deck ============================== 6echo 7start h2o 8 9memory global 40 mb stack 23 mb heap 5 mb 10 11geometry units au 12 O 0 0 0 13 H 0 1.430 -1.107 14 H 0 -1.430 -1.107 15end 16 17basis 18 * library 6-31g* 19end 20 21task scf 22 23basis 24 * library 6-31g* 25 O S 26 0.01 1.0 27 O p 28 0.01 1.0 29 O d 30 0.01 1.0 31end 32 33scf 34 vectors atomic 35end 36 37task scf 38================================================================================ 39 40 41 42 43 44 45 Northwest Computational Chemistry Package (NWChem) 6.0 46 ------------------------------------------------------ 47 48 49 Environmental Molecular Sciences Laboratory 50 Pacific Northwest National Laboratory 51 Richland, WA 99352 52 53 Copyright (c) 1994-2010 54 Pacific Northwest National Laboratory 55 Battelle Memorial Institute 56 57 NWChem is an open-source computational chemistry package 58 distributed under the terms of the 59 Educational Community License (ECL) 2.0 60 A copy of the license is included with this distribution 61 in the LICENSE.TXT file 62 63 ACKNOWLEDGMENT 64 -------------- 65 66 This software and its documentation were developed at the 67 EMSL at Pacific Northwest National Laboratory, a multiprogram 68 national laboratory, operated for the U.S. Department of Energy 69 by Battelle under Contract Number DE-AC05-76RL01830. Support 70 for this work was provided by the Department of Energy Office 71 of Biological and Environmental Research, Office of Basic 72 Energy Sciences, and the Office of Advanced Scientific Computing. 73 74 75 Job information 76 --------------- 77 78 hostname = arcen 79 program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem 80 date = Mon Oct 25 15:27:18 2010 81 82 compiled = Mon_Oct_25_14:31:37_2010 83 source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev 84 nwchem branch = Development 85 input = startag.nw 86 prefix = h2o. 87 data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.db 88 status = startup 89 nproc = 4 90 time left = -1s 91 92 93 94 Memory information 95 ------------------ 96 97 heap = 655361 doubles = 5.0 Mbytes 98 stack = 3014657 doubles = 23.0 Mbytes 99 global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack) 100 total = 8912898 doubles = 68.0 Mbytes 101 verify = yes 102 hardfail = no 103 104 105 Directory information 106 --------------------- 107 108 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 109 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 110 111 112 113 114 NWChem Input Module 115 ------------------- 116 117 118 C2V symmetry detected 119 120 ------ 121 auto-z 122 ------ 123 124 125 Geometry "geometry" -> "" 126 ------------------------- 127 128 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 129 130 No. Tag Charge X Y Z 131 ---- ---------------- ---------- -------------- -------------- -------------- 132 1 O 8.0000 0.00000000 0.00000000 0.22140000 133 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 134 3 H 1.0000 1.43000000 0.00000000 -0.88560000 135 136 Atomic Mass 137 ----------- 138 139 O 15.994910 140 H 1.007825 141 142 143 Effective nuclear repulsion energy (a.u.) 9.1971984402 144 145 Nuclear Dipole moment (a.u.) 146 ---------------------------- 147 X Y Z 148 ---------------- ---------------- ---------------- 149 0.0000000000 0.0000000000 0.0000000000 150 151 Symmetry information 152 -------------------- 153 154 Group name C2v 155 Group number 16 156 Group order 4 157 No. of unique centers 2 158 159 Symmetry unique atoms 160 161 1 2 162 163 164 165 Z-matrix (autoz) 166 -------- 167 168 Units are Angstrom for bonds and degrees for angles 169 170 Type Name I J K L M Value 171 ----------- -------- ----- ----- ----- ----- ----- ---------- 172 1 Stretch 1 2 0.95697 173 2 Stretch 1 3 0.95697 174 3 Bend 2 1 3 104.51124 175 176 177 XYZ format geometry 178 ------------------- 179 3 180 geometry 181 O 0.00000000 0.00000000 0.11715984 182 H -0.75672347 0.00000000 -0.46863937 183 H 0.75672347 0.00000000 -0.46863937 184 185 ============================================================================== 186 internuclear distances 187 ------------------------------------------------------------------------------ 188 center one | center two | atomic units | a.u. 189 ------------------------------------------------------------------------------ 190 2 H | 1 O | 1.80841 | 1.80841 191 3 H | 1 O | 1.80841 | 1.80841 192 ------------------------------------------------------------------------------ 193 number of included internuclear distances: 2 194 ============================================================================== 195 196 197 198 ============================================================================== 199 internuclear angles 200 ------------------------------------------------------------------------------ 201 center 1 | center 2 | center 3 | degrees 202 ------------------------------------------------------------------------------ 203 2 H | 1 O | 3 H | 104.51 204 ------------------------------------------------------------------------------ 205 number of included internuclear angles: 1 206 ============================================================================== 207 208 209 210 library name resolved from: .nwchemrc 211 library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/> 212 213 214 215 Summary of "ao basis" -> "" (cartesian) 216 ------------------------------------------------------------------------------ 217 Tag Description Shells Functions and Types 218 ---------------- ------------------------------ ------ --------------------- 219 * 6-31g* on all atoms 220 221 222 Basis "ao basis" -> "ao basis" (cartesian) 223 ----- 224 O (Oxygen) 225 ---------- 226 Exponent Coefficients 227 -------------- --------------------------------------------------------- 228 1 S 5.48467170E+03 0.001831 229 1 S 8.25234950E+02 0.013950 230 1 S 1.88046960E+02 0.068445 231 1 S 5.29645000E+01 0.232714 232 1 S 1.68975700E+01 0.470193 233 1 S 5.79963530E+00 0.358521 234 235 2 S 1.55396160E+01 -0.110778 236 2 S 3.59993360E+00 -0.148026 237 2 S 1.01376180E+00 1.130767 238 239 3 P 1.55396160E+01 0.070874 240 3 P 3.59993360E+00 0.339753 241 3 P 1.01376180E+00 0.727159 242 243 4 S 2.70005800E-01 1.000000 244 245 5 P 2.70005800E-01 1.000000 246 247 6 D 8.00000000E-01 1.000000 248 249 H (Hydrogen) 250 ------------ 251 Exponent Coefficients 252 -------------- --------------------------------------------------------- 253 1 S 1.87311370E+01 0.033495 254 1 S 2.82539370E+00 0.234727 255 1 S 6.40121700E-01 0.813757 256 257 2 S 1.61277800E-01 1.000000 258 259 260 261 Summary of "ao basis" -> "ao basis" (cartesian) 262 ------------------------------------------------------------------------------ 263 Tag Description Shells Functions and Types 264 ---------------- ------------------------------ ------ --------------------- 265 O 6-31g* 6 15 3s2p1d 266 H 6-31g* 2 2 2s 267 268 269 NWChem SCF Module 270 ----------------- 271 272 273 274 ao basis = "ao basis" 275 functions = 19 276 atoms = 3 277 closed shells = 5 278 open shells = 0 279 charge = 0.00 280 wavefunction = RHF 281 input vectors = atomic 282 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs 283 use symmetry = T 284 symmetry adapt = T 285 286 287 Summary of "ao basis" -> "ao basis" (cartesian) 288 ------------------------------------------------------------------------------ 289 Tag Description Shells Functions and Types 290 ---------------- ------------------------------ ------ --------------------- 291 O 6-31g* 6 15 3s2p1d 292 H 6-31g* 2 2 2s 293 294 295 Symmetry analysis of basis 296 -------------------------- 297 298 a1 10 299 a2 1 300 b1 5 301 b2 3 302 303 304 Forming initial guess at 0.0s 305 306 307 Superposition of Atomic Density Guess 308 ------------------------------------- 309 310 Sum of atomic energies: -75.75081731 311 312 Non-variational initial energy 313 ------------------------------ 314 315 Total energy = -75.919952 316 1-e energy = -121.737767 317 2-e energy = 36.620616 318 HOMO = -0.470482 319 LUMO = 0.114886 320 321 322 Symmetry analysis of molecular orbitals - initial 323 ------------------------------------------------- 324 325 Numbering of irreducible representations: 326 327 1 a1 2 a2 3 b1 4 b2 328 329 Orbital symmetries: 330 331 1 a1 2 a1 3 b1 4 a1 5 b2 332 6 a1 7 b1 8 b1 9 a1 10 b2 333 11 a1 12 b1 13 a1 14 a1 15 a2 334 335 336 Starting SCF solution at 0.1s 337 338 339 340 ---------------------------------------------- 341 Quadratically convergent ROHF 342 343 Convergence threshold : 1.000E-04 344 Maximum no. of iterations : 30 345 Final Fock-matrix accuracy: 1.000E-07 346 ---------------------------------------------- 347 348 349 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% 350 351 352 Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 353 Record size in doubles = 65536 No. of integs per rec = 43688 354 Max. records in memory = 2 Max. records in file = 20851 355 No. of bits per label = 8 No. of bits per value = 64 356 357 358File balance: exchanges= 0 moved= 0 time= 0.0 359 360 361 iter energy gnorm gmax time 362 ----- ------------------- --------- --------- -------- 363 1 -75.9747705720 8.31D-01 3.41D-01 0.1 364 2 -76.0080998407 1.84D-01 1.02D-01 0.1 365 3 -76.0104204895 4.08D-02 2.40D-02 0.1 366 4 -76.0105383770 1.63D-03 9.29D-04 0.1 367 5 -76.0105386160 2.29D-06 9.65D-07 0.1 368 369 370 Final RHF results 371 ------------------ 372 373 Total SCF energy = -76.010538615958 374 One-electron energy = -123.058841737824 375 Two-electron energy = 37.851104681668 376 Nuclear repulsion energy = 9.197198440198 377 378 Time for solution = 0.0s 379 380 381 382 Symmetry analysis of molecular orbitals - final 383 ----------------------------------------------- 384 385 Numbering of irreducible representations: 386 387 1 a1 2 a2 3 b1 4 b2 388 389 Orbital symmetries: 390 391 1 a1 2 a1 3 b1 4 a1 5 b2 392 6 a1 7 b1 8 b1 9 a1 10 b2 393 11 a1 12 b1 13 a1 14 a1 15 a2 394 395 Final eigenvalues 396 ----------------- 397 398 1 399 1 -20.5603 400 2 -1.3419 401 3 -0.7071 402 4 -0.5711 403 5 -0.4979 404 6 0.2108 405 7 0.3042 406 8 1.0227 407 9 1.1318 408 10 1.1678 409 11 1.1719 410 12 1.3809 411 13 1.4341 412 14 2.0201 413 15 2.0337 414 415 ROHF Final Molecular Orbital Analysis 416 ------------------------------------- 417 418 Vector 2 Occ=2.000000D+00 E=-1.341930D+00 Symmetry=a1 419 MO Center= -7.4D-17, 1.5D-19, -5.6D-02, r^2= 5.0D-01 420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 421 ----- ------------ --------------- ----- ------------ --------------- 422 2 0.475861 1 O s 6 0.439200 1 O s 423 1 -0.209676 1 O s 424 425 Vector 3 Occ=2.000000D+00 E=-7.070590D-01 Symmetry=b1 426 MO Center= 4.2D-17, 2.9D-19, -1.0D-01, r^2= 7.7D-01 427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 428 ----- ------------ --------------- ----- ------------ --------------- 429 3 0.507652 1 O px 7 0.306488 1 O px 430 16 -0.230979 2 H s 18 0.230979 3 H s 431 432 Vector 4 Occ=2.000000D+00 E=-5.710706D-01 Symmetry=a1 433 MO Center= -2.8D-16, 1.8D-16, 1.7D-01, r^2= 6.9D-01 434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 435 ----- ------------ --------------- ----- ------------ --------------- 436 5 0.555445 1 O pz 9 0.403175 1 O pz 437 6 0.325537 1 O s 2 0.164592 1 O s 438 439 Vector 5 Occ=2.000000D+00 E=-4.979252D-01 Symmetry=b2 440 MO Center= -1.1D-16, -2.5D-16, 9.7D-02, r^2= 6.0D-01 441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 442 ----- ------------ --------------- ----- ------------ --------------- 443 4 0.639616 1 O py 8 0.511469 1 O py 444 445 Vector 6 Occ=0.000000D+00 E= 2.108019D-01 Symmetry=a1 446 MO Center= -1.1D-16, -6.3D-17, -6.5D-01, r^2= 2.6D+00 447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 448 ----- ------------ --------------- ----- ------------ --------------- 449 6 1.415543 1 O s 17 -1.041448 2 H s 450 19 -1.041448 3 H s 9 -0.508219 1 O pz 451 5 -0.217055 1 O pz 452 453 Vector 7 Occ=0.000000D+00 E= 3.042325D-01 Symmetry=b1 454 MO Center= -7.8D-16, -4.9D-32, -6.2D-01, r^2= 2.7D+00 455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 456 ----- ------------ --------------- ----- ------------ --------------- 457 17 1.395012 2 H s 19 -1.395012 3 H s 458 7 0.833804 1 O px 3 0.329272 1 O px 459 460 Vector 8 Occ=0.000000D+00 E= 1.022734D+00 Symmetry=b1 461 MO Center= 0.0D+00, 0.0D+00, -4.7D-02, r^2= 1.4D+00 462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 463 ----- ------------ --------------- ----- ------------ --------------- 464 16 0.838912 2 H s 18 -0.838912 3 H s 465 7 0.662617 1 O px 19 0.459237 3 H s 466 17 -0.459237 2 H s 12 0.343167 1 O dxz 467 468 Vector 9 Occ=0.000000D+00 E= 1.131842D+00 Symmetry=a1 469 MO Center= 2.9D-17, 3.9D-18, 2.0D-01, r^2= 1.6D+00 470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 471 ----- ------------ --------------- ----- ------------ --------------- 472 6 1.636694 1 O s 2 -0.921950 1 O s 473 9 0.708674 1 O pz 16 0.548807 2 H s 474 18 0.548807 3 H s 19 -0.474054 3 H s 475 17 -0.474054 2 H s 5 -0.419234 1 O pz 476 13 -0.387487 1 O dyy 15 -0.318052 1 O dzz 477 478 Vector 10 Occ=0.000000D+00 E= 1.167786D+00 Symmetry=b2 479 MO Center= 2.3D-18, -1.9D-16, 1.1D-01, r^2= 1.1D+00 480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 481 ----- ------------ --------------- ----- ------------ --------------- 482 8 1.036049 1 O py 4 -0.962745 1 O py 483 484 Vector 11 Occ=0.000000D+00 E= 1.171944D+00 Symmetry=a1 485 MO Center= 4.0D-16, 2.8D-16, -3.9D-02, r^2= 1.1D+00 486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 487 ----- ------------ --------------- ----- ------------ --------------- 488 5 0.761011 1 O pz 18 0.661200 3 H s 489 16 0.661200 2 H s 6 -0.462714 1 O s 490 9 -0.370411 1 O pz 19 -0.357348 3 H s 491 17 -0.357348 2 H s 10 0.249351 1 O dxx 492 493 Vector 12 Occ=0.000000D+00 E= 1.380936D+00 Symmetry=b1 494 MO Center= -1.2D-16, 2.6D-20, 5.7D-02, r^2= 1.4D+00 495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 496 ----- ------------ --------------- ----- ------------ --------------- 497 7 1.537091 1 O px 3 -1.037375 1 O px 498 17 0.915090 2 H s 19 -0.915090 3 H s 499 500 Vector 13 Occ=0.000000D+00 E= 1.434077D+00 Symmetry=a1 501 MO Center= 0.0D+00, 7.4D-17, -3.9D-01, r^2= 1.4D+00 502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 503 ----- ------------ --------------- ----- ------------ --------------- 504 6 3.574399 1 O s 2 -1.418425 1 O s 505 9 -1.174649 1 O pz 17 -0.784923 2 H s 506 19 -0.784923 3 H s 10 -0.644454 1 O dxx 507 5 0.506383 1 O pz 15 -0.402327 1 O dzz 508 18 -0.323132 3 H s 16 -0.323132 2 H s 509 510 Vector 14 Occ=0.000000D+00 E= 2.020054D+00 Symmetry=a1 511 MO Center= -3.7D-18, 1.1D-18, 1.6D-01, r^2= 6.2D-01 512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 513 ----- ------------ --------------- ----- ------------ --------------- 514 15 1.008815 1 O dzz 10 -0.580615 1 O dxx 515 13 -0.366779 1 O dyy 6 -0.227333 1 O s 516 517 Vector 15 Occ=0.000000D+00 E= 2.033721D+00 Symmetry=a2 518 MO Center= -1.8D-16, -4.0D-19, 1.2D-01, r^2= 6.1D-01 519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 520 ----- ------------ --------------- ----- ------------ --------------- 521 11 1.732051 1 O dxy 522 523 524 center of mass 525 -------------- 526 x = 0.00000000 y = 0.00000000 z = 0.09751021 527 528 moments of inertia (a.u.) 529 ------------------ 530 2.193637940261 0.000000000000 0.000000000000 531 0.000000000000 6.315440625261 0.000000000000 532 0.000000000000 0.000000000000 4.121802685000 533 534 Mulliken analysis of the total density 535 -------------------------------------- 536 537 Atom Charge Shell Charges 538 ----------- ------ ------------------------------------------------------- 539 1 O 8 8.87 2.00 0.90 2.90 0.92 2.07 0.08 540 2 H 1 0.57 0.46 0.10 541 3 H 1 0.57 0.46 0.10 542 543 Multipole analysis of the density wrt the origin 544 ------------------------------------------------ 545 546 L x y z total open nuclear 547 - - - - ----- ---- ------- 548 0 0 0 0 0.000000 0.000000 10.000000 549 550 1 1 0 0 0.000000 0.000000 0.000000 551 1 0 1 0 0.000000 0.000000 0.000000 552 1 0 0 1 -0.875294 0.000000 0.000000 553 554 2 2 0 0 -3.071804 0.000000 4.089800 555 2 1 1 0 0.000000 0.000000 0.000000 556 2 1 0 1 0.000000 0.000000 0.000000 557 2 0 2 0 -5.372335 0.000000 0.000000 558 2 0 1 1 0.000000 0.000000 0.000000 559 2 0 0 2 -4.444599 0.000000 1.960718 560 561 562 Parallel integral file used 4 records with 0 large values 563 564 565 Task times cpu: 0.1s wall: 0.1s 566 567 568 NWChem Input Module 569 ------------------- 570 571 572 library name resolved from: .nwchemrc 573 library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/> 574 575 576 577 Summary of "ao basis" -> "" (cartesian) 578 ------------------------------------------------------------------------------ 579 Tag Description Shells Functions and Types 580 ---------------- ------------------------------ ------ --------------------- 581 O user specified 3 10 1s1p1d 582 * 6-31g* on all atoms 583 584 585 Basis "ao basis" -> "ao basis" (cartesian) 586 ----- 587 O (Oxygen) 588 ---------- 589 Exponent Coefficients 590 -------------- --------------------------------------------------------- 591 1 S 1.00000000E-02 1.000000 592 593 2 P 1.00000000E-02 1.000000 594 595 3 D 1.00000000E-02 1.000000 596 597 4 S 5.48467170E+03 0.001831 598 4 S 8.25234950E+02 0.013950 599 4 S 1.88046960E+02 0.068445 600 4 S 5.29645000E+01 0.232714 601 4 S 1.68975700E+01 0.470193 602 4 S 5.79963530E+00 0.358521 603 604 5 S 1.55396160E+01 -0.110778 605 5 S 3.59993360E+00 -0.148026 606 5 S 1.01376180E+00 1.130767 607 608 6 P 1.55396160E+01 0.070874 609 6 P 3.59993360E+00 0.339753 610 6 P 1.01376180E+00 0.727159 611 612 7 S 2.70005800E-01 1.000000 613 614 8 P 2.70005800E-01 1.000000 615 616 9 D 8.00000000E-01 1.000000 617 618 H (Hydrogen) 619 ------------ 620 Exponent Coefficients 621 -------------- --------------------------------------------------------- 622 1 S 1.87311370E+01 0.033495 623 1 S 2.82539370E+00 0.234727 624 1 S 6.40121700E-01 0.813757 625 626 2 S 1.61277800E-01 1.000000 627 628 629 630 Summary of "ao basis" -> "ao basis" (cartesian) 631 ------------------------------------------------------------------------------ 632 Tag Description Shells Functions and Types 633 ---------------- ------------------------------ ------ --------------------- 634 O modified:user specified 9 25 4s3p2d 635 H 6-31g* 2 2 2s 636 637 638 NWChem SCF Module 639 ----------------- 640 641 642 643 ao basis = "ao basis" 644 functions = 29 645 atoms = 3 646 closed shells = 5 647 open shells = 0 648 charge = 0.00 649 wavefunction = RHF 650 input vectors = atomic 651 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs 652 use symmetry = T 653 symmetry adapt = T 654 655 656 Summary of "ao basis" -> "ao basis" (cartesian) 657 ------------------------------------------------------------------------------ 658 Tag Description Shells Functions and Types 659 ---------------- ------------------------------ ------ --------------------- 660 O modified:user specified 9 25 4s3p2d 661 H 6-31g* 2 2 2s 662 663 664 Symmetry analysis of basis 665 -------------------------- 666 667 a1 15 668 a2 2 669 b1 7 670 b2 5 671 672 673 Forming initial guess at 0.2s 674 675 676 Superposition of Atomic Density Guess 677 ------------------------------------- 678 679 Sum of atomic energies: -75.75106721 680 681 Non-variational initial energy 682 ------------------------------ 683 684 Total energy = -75.920367 685 1-e energy = -121.730621 686 2-e energy = 36.613056 687 HOMO = -0.471281 688 LUMO = 0.005761 689 690 691 Symmetry analysis of molecular orbitals - initial 692 ------------------------------------------------- 693 694 Numbering of irreducible representations: 695 696 1 a1 2 a2 3 b1 4 b2 697 698 Orbital symmetries: 699 700 1 a1 2 a1 3 b1 4 a1 5 b2 701 6 a1 7 a1 8 b1 9 b2 10 a1 702 11 b1 12 a1 13 a2 14 b2 15 a1 703 704 705 Starting SCF solution at 0.2s 706 707 708 709 ---------------------------------------------- 710 Quadratically convergent ROHF 711 712 Convergence threshold : 1.000E-04 713 Maximum no. of iterations : 30 714 Final Fock-matrix accuracy: 1.000E-07 715 ---------------------------------------------- 716 717 718 #quartets = 2.872D+03 #integrals = 2.427D+04 #direct = 0.0% #cached =100.0% 719 720 721 Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 722 Record size in doubles = 65536 No. of integs per rec = 43688 723 Max. records in memory = 2 Max. records in file = 20851 724 No. of bits per label = 8 No. of bits per value = 64 725 726 727File balance: exchanges= 0 moved= 0 time= 0.0 728 729 730 iter energy gnorm gmax time 731 ----- ------------------- --------- --------- -------- 732 1 -75.9757208033 8.31D-01 3.35D-01 0.2 733 2 -76.0089625392 1.85D-01 1.03D-01 0.2 734 3 -76.0113038593 4.09D-02 2.41D-02 0.2 735 4 -76.0114224770 5.97D-04 3.39D-04 0.2 736 5 -76.0114225110 9.49D-06 5.22D-06 0.2 737 738 739 Final RHF results 740 ------------------ 741 742 Total SCF energy = -76.011422511002 743 One-electron energy = -123.044395322539 744 Two-electron energy = 37.835774371339 745 Nuclear repulsion energy = 9.197198440198 746 747 Time for solution = 0.1s 748 749 750 751 Symmetry analysis of molecular orbitals - final 752 ----------------------------------------------- 753 754 Numbering of irreducible representations: 755 756 1 a1 2 a2 3 b1 4 b2 757 758 Orbital symmetries: 759 760 1 a1 2 a1 3 b1 4 a1 5 b2 761 6 a1 7 b1 8 a1 9 b2 10 a1 762 11 a2 12 b1 13 a1 14 b2 15 a1 763 764 Final eigenvalues 765 ----------------- 766 767 1 768 1 -20.5625 769 2 -1.3436 770 3 -0.7086 771 4 -0.5725 772 5 -0.4993 773 6 0.0078 774 7 0.0234 775 8 0.0249 776 9 0.0260 777 10 0.0347 778 11 0.0350 779 12 0.0358 780 13 0.0366 781 14 0.0367 782 15 0.0536 783 784 ROHF Final Molecular Orbital Analysis 785 ------------------------------------- 786 787 Vector 2 Occ=2.000000D+00 E=-1.343554D+00 Symmetry=a1 788 MO Center= 5.3D-17, -3.4D-18, -5.6D-02, r^2= 5.1D-01 789 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 790 ----- ------------ --------------- ----- ------------ --------------- 791 12 0.475397 1 O s 16 0.443461 1 O s 792 11 -0.209808 1 O s 793 794 Vector 3 Occ=2.000000D+00 E=-7.086346D-01 Symmetry=b1 795 MO Center= -9.0D-17, -8.5D-18, -1.0D-01, r^2= 7.7D-01 796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 797 ----- ------------ --------------- ----- ------------ --------------- 798 13 0.508107 1 O px 17 0.306868 1 O px 799 28 0.230950 3 H s 26 -0.230950 2 H s 800 801 Vector 4 Occ=2.000000D+00 E=-5.724633D-01 Symmetry=a1 802 MO Center= -2.4D-17, 8.8D-17, 1.8D-01, r^2= 7.0D-01 803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 804 ----- ------------ --------------- ----- ------------ --------------- 805 15 0.555733 1 O pz 19 0.399701 1 O pz 806 16 0.327430 1 O s 12 0.163920 1 O s 807 808 Vector 5 Occ=2.000000D+00 E=-4.992728D-01 Symmetry=b2 809 MO Center= 3.8D-16, -6.6D-17, 9.7D-02, r^2= 6.2D-01 810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 811 ----- ------------ --------------- ----- ------------ --------------- 812 14 0.639392 1 O py 18 0.510203 1 O py 813 814 Vector 6 Occ=0.000000D+00 E= 7.778867D-03 Symmetry=a1 815 MO Center= 3.5D-14, 2.0D-14, -2.0D+00, r^2= 3.6D+01 816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 817 ----- ------------ --------------- ----- ------------ --------------- 818 10 0.362835 1 O dzz 4 -0.326010 1 O pz 819 5 0.314850 1 O dxx 1 0.295046 1 O s 820 8 0.252759 1 O dyy 821 822 Vector 7 Occ=0.000000D+00 E= 2.341610D-02 Symmetry=b1 823 MO Center= -2.4D-14, -6.0D-13, -1.5D+00, r^2= 3.4D+01 824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 825 ----- ------------ --------------- ----- ------------ --------------- 826 2 0.947224 1 O px 7 -0.572554 1 O dxz 827 828 Vector 8 Occ=0.000000D+00 E= 2.485893D-02 Symmetry=a1 829 MO Center= 2.4D-14, -5.8D-14, 3.3D-01, r^2= 4.0D+01 830 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 831 ----- ------------ --------------- ----- ------------ --------------- 832 4 0.856430 1 O pz 5 0.440151 1 O dxx 833 8 0.416637 1 O dyy 1 -0.272338 1 O s 834 835 Vector 9 Occ=0.000000D+00 E= 2.596697D-02 Symmetry=b2 836 MO Center= 6.3D-12, 2.0D-14, -1.7D+00, r^2= 3.4D+01 837 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 838 ----- ------------ --------------- ----- ------------ --------------- 839 3 0.934910 1 O py 9 -0.622006 1 O dyz 840 841 Vector 10 Occ=0.000000D+00 E= 3.473266D-02 Symmetry=a1 842 MO Center= -2.5D-14, 2.3D-14, 3.3D-01, r^2= 4.9D+01 843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 844 ----- ------------ --------------- ----- ------------ --------------- 845 5 0.881378 1 O dxx 8 -0.754254 1 O dyy 846 10 -0.377983 1 O dzz 847 848 Vector 11 Occ=0.000000D+00 E= 3.499994D-02 Symmetry=a2 849 MO Center= 8.5D-14, -5.4D-14, 1.2D-01, r^2= 4.9D+01 850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 851 ----- ------------ --------------- ----- ------------ --------------- 852 6 1.732041 1 O dxy 853 854 Vector 12 Occ=0.000000D+00 E= 3.579433D-02 Symmetry=b1 855 MO Center= -1.4D-14, 6.5D-13, 1.8D+00, r^2= 4.5D+01 856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 857 ----- ------------ --------------- ----- ------------ --------------- 858 7 1.634095 1 O dxz 2 0.332071 1 O px 859 860 Vector 13 Occ=0.000000D+00 E= 3.660212D-02 Symmetry=a1 861 MO Center= -6.2D-15, -2.7D-14, 2.0D+00, r^2= 4.4D+01 862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 863 ----- ------------ --------------- ----- ------------ --------------- 864 10 0.971840 1 O dzz 8 -0.632984 1 O dyy 865 4 0.318880 1 O pz 1 -0.164314 1 O s 866 867 Vector 14 Occ=0.000000D+00 E= 3.674505D-02 Symmetry=b2 868 MO Center= -6.4D-12, 2.6D-14, 1.9D+00, r^2= 4.4D+01 869 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 870 ----- ------------ --------------- ----- ------------ --------------- 871 9 1.616499 1 O dyz 3 0.359806 1 O py 872 873 Vector 15 Occ=0.000000D+00 E= 5.356677D-02 Symmetry=a1 874 MO Center= 9.2D-15, -2.4D-15, 7.6D-03, r^2= 2.8D+01 875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 876 ----- ------------ --------------- ----- ------------ --------------- 877 1 1.616178 1 O s 5 -0.684893 1 O dxx 878 8 -0.579786 1 O dyy 10 -0.561283 1 O dzz 879 16 -0.268455 1 O s 4 0.237562 1 O pz 880 881 Vector 16 Occ=0.000000D+00 E= 2.666752D-01 Symmetry=a1 882 MO Center= 4.4D-16, -3.1D-16, -4.9D-01, r^2= 7.0D+00 883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 884 ----- ------------ --------------- ----- ------------ --------------- 885 16 1.450948 1 O s 27 -1.194544 2 H s 886 29 -1.194544 3 H s 1 0.943583 1 O s 887 19 -0.559992 1 O pz 8 -0.310408 1 O dyy 888 10 -0.276742 1 O dzz 5 -0.255436 1 O dxx 889 15 -0.239902 1 O pz 890 891 Vector 17 Occ=0.000000D+00 E= 3.115505D-01 Symmetry=b1 892 MO Center= 6.7D-16, 3.1D-15, -6.4D-01, r^2= 3.5D+00 893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 894 ----- ------------ --------------- ----- ------------ --------------- 895 27 1.413063 2 H s 29 -1.413063 3 H s 896 17 0.839922 1 O px 13 0.331150 1 O px 897 2 0.161121 1 O px 898 899 Vector 18 Occ=0.000000D+00 E= 1.026884D+00 Symmetry=b1 900 MO Center= 4.2D-17, -3.4D-16, -4.4D-02, r^2= 1.6D+00 901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 902 ----- ------------ --------------- ----- ------------ --------------- 903 26 0.838453 2 H s 28 -0.838453 3 H s 904 17 0.663162 1 O px 29 0.478246 3 H s 905 27 -0.478246 2 H s 22 0.345958 1 O dxz 906 907 908 center of mass 909 -------------- 910 x = 0.00000000 y = 0.00000000 z = 0.09751021 911 912 moments of inertia (a.u.) 913 ------------------ 914 2.193637940261 0.000000000000 0.000000000000 915 0.000000000000 6.315440625261 0.000000000000 916 0.000000000000 0.000000000000 4.121802685000 917 918 Mulliken analysis of the total density 919 -------------------------------------- 920 921 Atom Charge Shell Charges 922 ----------- ------ ------------------------------------------------------- 923 1 O 8 8.88 0.01 0.01 0.00 2.00 0.90 2.90 0.93 2.06 0.08 924 2 H 1 0.56 0.46 0.10 925 3 H 1 0.56 0.46 0.10 926 927 Multipole analysis of the density wrt the origin 928 ------------------------------------------------ 929 930 L x y z total open nuclear 931 - - - - ----- ---- ------- 932 0 0 0 0 0.000000 0.000000 10.000000 933 934 1 1 0 0 0.000000 0.000000 0.000000 935 1 0 1 0 0.000000 0.000000 0.000000 936 1 0 0 1 -0.881112 0.000000 0.000000 937 938 2 2 0 0 -3.114319 0.000000 4.089800 939 2 1 1 0 0.000000 0.000000 0.000000 940 2 1 0 1 0.000000 0.000000 0.000000 941 2 0 2 0 -5.470148 0.000000 0.000000 942 2 0 1 1 0.000000 0.000000 0.000000 943 2 0 0 2 -4.519583 0.000000 1.960718 944 945 946 Parallel integral file used 4 records with 0 large values 947 948 949 Task times cpu: 0.1s wall: 0.2s 950 Summary of allocated global arrays 951----------------------------------- 952 No active global arrays 953 954 955 956 GA Statistics for process 0 957 ------------------------------ 958 959 create destroy get put acc scatter gather read&inc 960calls: 636 636 3253 1429 2454 0 0 157 961number of processes/call 1.16e+00 1.20e+00 1.08e+00 0.00e+00 0.00e+00 962bytes total: 2.96e+06 1.11e+06 5.07e+05 0.00e+00 0.00e+00 1.26e+03 963bytes remote: 2.90e+05 1.62e+05 8.25e+04 0.00e+00 0.00e+00 0.00e+00 964Max memory consumed for GA by this process: 62816 bytes 965MA_summarize_allocated_blocks: starting scan ... 966MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 967MA usage statistics: 968 969 allocation statistics: 970 heap stack 971 ---- ----- 972 current number of blocks 0 0 973 maximum number of blocks 18 14 974 current total bytes 0 0 975 maximum total bytes 1060760 22509592 976 maximum total K-bytes 1061 22510 977 maximum total M-bytes 2 23 978 979 980 NWChem Input Module 981 ------------------- 982 983 984 985 986 987 CITATION 988 -------- 989 Please cite the following reference when publishing 990 results obtained with NWChem: 991 992 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 993 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 994 E. Apra, T.L. Windus, W.A. de Jong 995 "NWChem: a comprehensive and scalable open-source 996 solution for large scale molecular simulations" 997 Comput. Phys. Commun. 181, 1477 (2010) 998 doi:10.1016/j.cpc.2010.04.018 999 1000 AUTHORS & CONTRIBUTORS 1001 ---------------------- 1002 E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, 1003 M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, 1004 J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, 1005 R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, 1006 V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 1007 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 1008 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 1009 R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 1010 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 1011 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 1012 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 1013 X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, 1014 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. 1015 1016 Total times cpu: 0.2s wall: 0.3s 1017