1All connections between all procs tested: SUCCESS 2 argument 1 = h2o_2.nw 3 4 5 6============================== echo of input deck ============================== 7echo 8start h2o_2_dat 9title "asc2mov verify movec file" 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 17 18basis 19 O library 6-31g* 20 H library 6-31g* 21end 22 23scf 24 rohf 25 singlet 26 vectors input h2o_2.movec output h2o.movec 27end 28 29task scf gradient 30 31================================================================================ 32 33 34 35 36 37 38 Northwest Computational Chemistry Package (NWChem) 6.1.1 39 -------------------------------------------------------- 40 41 42 Environmental Molecular Sciences Laboratory 43 Pacific Northwest National Laboratory 44 Richland, WA 99352 45 46 Copyright (c) 1994-2010 47 Pacific Northwest National Laboratory 48 Battelle Memorial Institute 49 50 NWChem is an open-source computational chemistry package 51 distributed under the terms of the 52 Educational Community License (ECL) 2.0 53 A copy of the license is included with this distribution 54 in the LICENSE.TXT file 55 56 ACKNOWLEDGMENT 57 -------------- 58 59 This software and its documentation were developed at the 60 EMSL at Pacific Northwest National Laboratory, a multiprogram 61 national laboratory, operated for the U.S. Department of Energy 62 by Battelle under Contract Number DE-AC05-76RL01830. Support 63 for this work was provided by the Department of Energy Office 64 of Biological and Environmental Research, Office of Basic 65 Energy Sciences, and the Office of Advanced Scientific Computing. 66 67 68 Job information 69 --------------- 70 71 hostname = arcen 72 program = ../../../bin/LINUX64/nwchem 73 date = Mon Jul 30 12:57:52 2012 74 75 compiled = Mon_Jul_30_12:54:48_2012 76 source = /home/d3y133/nwchem-dev/nwchem-trunk 77 nwchem branch = Development 78 nwchem revision = 22602:22645M 79 ga revision = 10024M 80 input = h2o_2.nw 81 prefix = h2o_2_dat. 82 data base = ./h2o_2_dat.db 83 status = startup 84 nproc = 1 85 time left = -1s 86 87 88 89 Memory information 90 ------------------ 91 92 heap = 13107201 doubles = 100.0 Mbytes 93 stack = 13107201 doubles = 100.0 Mbytes 94 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 95 total = 52428802 doubles = 400.0 Mbytes 96 verify = yes 97 hardfail = no 98 99 100 Directory information 101 --------------------- 102 103 0 permanent = . 104 0 scratch = . 105 106 107 108 109 NWChem Input Module 110 ------------------- 111 112 113 asc2mov verify movec file 114 ------------------------- 115 C2V symmetry detected 116 117 ------ 118 auto-z 119 ------ 120 121 122 Geometry "geometry" -> "" 123 ------------------------- 124 125 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 126 127 No. Tag Charge X Y Z 128 ---- ---------------- ---------- -------------- -------------- -------------- 129 1 O 8.0000 0.00000000 0.00000000 0.22140000 130 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 131 3 H 1.0000 1.43000000 0.00000000 -0.88560000 132 133 Atomic Mass 134 ----------- 135 136 O 15.994910 137 H 1.007825 138 139 140 Effective nuclear repulsion energy (a.u.) 9.1971984402 141 142 Nuclear Dipole moment (a.u.) 143 ---------------------------- 144 X Y Z 145 ---------------- ---------------- ---------------- 146 0.0000000000 0.0000000000 0.0000000000 147 148 Symmetry information 149 -------------------- 150 151 Group name C2v 152 Group number 16 153 Group order 4 154 No. of unique centers 2 155 156 Symmetry unique atoms 157 158 1 2 159 160 161 162 Z-matrix (autoz) 163 -------- 164 165 Units are Angstrom for bonds and degrees for angles 166 167 Type Name I J K L M Value 168 ----------- -------- ----- ----- ----- ----- ----- ---------- 169 1 Stretch 1 2 0.95697 170 2 Stretch 1 3 0.95697 171 3 Bend 2 1 3 104.51124 172 173 174 XYZ format geometry 175 ------------------- 176 3 177 geometry 178 O 0.00000000 0.00000000 0.11715984 179 H -0.75672347 0.00000000 -0.46863937 180 H 0.75672347 0.00000000 -0.46863937 181 182 ============================================================================== 183 internuclear distances 184 ------------------------------------------------------------------------------ 185 center one | center two | atomic units | a.u. 186 ------------------------------------------------------------------------------ 187 2 H | 1 O | 1.80841 | 1.80841 188 3 H | 1 O | 1.80841 | 1.80841 189 ------------------------------------------------------------------------------ 190 number of included internuclear distances: 2 191 ============================================================================== 192 193 194 195 ============================================================================== 196 internuclear angles 197 ------------------------------------------------------------------------------ 198 center 1 | center 2 | center 3 | degrees 199 ------------------------------------------------------------------------------ 200 2 H | 1 O | 3 H | 104.51 201 ------------------------------------------------------------------------------ 202 number of included internuclear angles: 1 203 ============================================================================== 204 205 206 207 Basis "ao basis" -> "" (cartesian) 208 ----- 209 O (Oxygen) 210 ---------- 211 Exponent Coefficients 212 -------------- --------------------------------------------------------- 213 1 S 5.48467170E+03 0.001831 214 1 S 8.25234950E+02 0.013950 215 1 S 1.88046960E+02 0.068445 216 1 S 5.29645000E+01 0.232714 217 1 S 1.68975700E+01 0.470193 218 1 S 5.79963530E+00 0.358521 219 220 2 S 1.55396160E+01 -0.110778 221 2 S 3.59993360E+00 -0.148026 222 2 S 1.01376180E+00 1.130767 223 224 3 P 1.55396160E+01 0.070874 225 3 P 3.59993360E+00 0.339753 226 3 P 1.01376180E+00 0.727159 227 228 4 S 2.70005800E-01 1.000000 229 230 5 P 2.70005800E-01 1.000000 231 232 6 D 8.00000000E-01 1.000000 233 234 H (Hydrogen) 235 ------------ 236 Exponent Coefficients 237 -------------- --------------------------------------------------------- 238 1 S 1.87311370E+01 0.033495 239 1 S 2.82539370E+00 0.234727 240 1 S 6.40121700E-01 0.813757 241 242 2 S 1.61277800E-01 1.000000 243 244 245 246 Summary of "ao basis" -> "" (cartesian) 247 ------------------------------------------------------------------------------ 248 Tag Description Shells Functions and Types 249 ---------------- ------------------------------ ------ --------------------- 250 O 6-31g* 6 15 3s2p1d 251 H 6-31g* 2 2 2s 252 253 254 NWChem SCF Module 255 ----------------- 256 257 258 asc2mov verify movec file 259 260 261 262 ao basis = "ao basis" 263 functions = 19 264 atoms = 3 265 closed shells = 5 266 open shells = 0 267 charge = 0.00 268 wavefunction = RHF 269 input vectors = ./h2o_2.movec 270 output vectors = ./h2o.movec 271 use symmetry = T 272 symmetry adapt = T 273 274 275 Summary of "ao basis" -> "ao basis" (cartesian) 276 ------------------------------------------------------------------------------ 277 Tag Description Shells Functions and Types 278 ---------------- ------------------------------ ------ --------------------- 279 O 6-31g* 6 15 3s2p1d 280 H 6-31g* 2 2 2s 281 282 283 Symmetry analysis of basis 284 -------------------------- 285 286 a1 10 287 a2 1 288 b1 5 289 b2 3 290 291 292 Forming initial guess at 0.0s 293 294 295 Loading old vectors from job with title : 296 297h2o mov2asc start up 298 299 300 Symmetry analysis of molecular orbitals - initial 301 ------------------------------------------------- 302 303 Numbering of irreducible representations: 304 305 1 a1 2 a2 3 b1 4 b2 306 307 Orbital symmetries: 308 309 1 a1 2 a1 3 b1 4 a1 5 b2 310 6 a1 7 b1 8 b1 9 a1 10 b2 311 11 a1 12 b1 13 a1 14 a1 15 a2 312 313 314 Starting SCF solution at 0.0s 315 316 317 318 ---------------------------------------------- 319 Quadratically convergent ROHF 320 321 Convergence threshold : 1.000E-04 322 Maximum no. of iterations : 30 323 Final Fock-matrix accuracy: 1.000E-07 324 ---------------------------------------------- 325 326 327 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% 328 329 330 Integral file = ./h2o_2_dat.aoints.0 331 Record size in doubles = 65536 No. of integs per rec = 43688 332 Max. records in memory = 2 Max. records in file = 1519 333 No. of bits per label = 8 No. of bits per value = 64 334 335 336 iter energy gnorm gmax time 337 ----- ------------------- --------- --------- -------- 338 1 -76.0105386160 2.29D-06 9.65D-07 0.0 339 340 341 Final RHF results 342 ------------------ 343 344 Total SCF energy = -76.010538615958 345 One-electron energy = -123.058841737824 346 Two-electron energy = 37.851104681668 347 Nuclear repulsion energy = 9.197198440198 348 349 Time for solution = 0.0s 350 351 352 353 Symmetry analysis of molecular orbitals - final 354 ----------------------------------------------- 355 356 Numbering of irreducible representations: 357 358 1 a1 2 a2 3 b1 4 b2 359 360 Orbital symmetries: 361 362 1 a1 2 a1 3 b1 4 a1 5 b2 363 6 a1 7 b1 8 b1 9 a1 10 b2 364 11 a1 12 b1 13 a1 14 a1 15 a2 365 366 Final eigenvalues 367 ----------------- 368 369 1 370 1 -20.5603 371 2 -1.3419 372 3 -0.7071 373 4 -0.5711 374 5 -0.4979 375 6 0.2108 376 7 0.3042 377 8 1.0227 378 9 1.1318 379 10 1.1678 380 11 1.1719 381 12 1.3809 382 13 1.4341 383 14 2.0201 384 15 2.0337 385 386 ROHF Final Molecular Orbital Analysis 387 ------------------------------------- 388 389 Vector 2 Occ=2.000000D+00 E=-1.341930D+00 Symmetry=a1 390 MO Center= 1.1D-16, -1.6D-17, -5.6D-02, r^2= 5.0D-01 391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 392 ----- ------------ --------------- ----- ------------ --------------- 393 2 0.475861 1 O s 6 0.439200 1 O s 394 1 -0.209676 1 O s 395 396 Vector 3 Occ=2.000000D+00 E=-7.070590D-01 Symmetry=b1 397 MO Center= -2.6D-16, 1.5D-17, -1.0D-01, r^2= 7.7D-01 398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 399 ----- ------------ --------------- ----- ------------ --------------- 400 3 0.507652 1 O px 7 0.306488 1 O px 401 16 -0.230979 2 H s 18 0.230979 3 H s 402 403 Vector 4 Occ=2.000000D+00 E=-5.710706D-01 Symmetry=a1 404 MO Center= 2.9D-16, 2.7D-16, 1.7D-01, r^2= 6.9D-01 405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 406 ----- ------------ --------------- ----- ------------ --------------- 407 5 0.555445 1 O pz 9 0.403175 1 O pz 408 6 0.325537 1 O s 2 0.164592 1 O s 409 410 Vector 5 Occ=2.000000D+00 E=-4.979252D-01 Symmetry=b2 411 MO Center= -4.4D-17, -3.7D-16, 9.7D-02, r^2= 6.0D-01 412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 413 ----- ------------ --------------- ----- ------------ --------------- 414 4 0.639616 1 O py 8 0.511469 1 O py 415 416 Vector 6 Occ=0.000000D+00 E= 2.108019D-01 Symmetry=a1 417 MO Center= -7.5D-15, 1.5D-16, -6.5D-01, r^2= 2.6D+00 418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 419 ----- ------------ --------------- ----- ------------ --------------- 420 6 1.415543 1 O s 17 -1.041448 2 H s 421 19 -1.041448 3 H s 9 -0.508219 1 O pz 422 5 -0.217055 1 O pz 423 424 Vector 7 Occ=0.000000D+00 E= 3.042325D-01 Symmetry=b1 425 MO Center= 6.9D-15, -3.4D-32, -6.2D-01, r^2= 2.7D+00 426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 427 ----- ------------ --------------- ----- ------------ --------------- 428 17 1.395012 2 H s 19 -1.395012 3 H s 429 7 0.833804 1 O px 3 0.329272 1 O px 430 431 Vector 8 Occ=0.000000D+00 E= 1.022734D+00 Symmetry=b1 432 MO Center= 8.0D-16, -4.3D-32, -4.7D-02, r^2= 1.4D+00 433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 434 ----- ------------ --------------- ----- ------------ --------------- 435 16 0.838912 2 H s 18 -0.838912 3 H s 436 7 0.662617 1 O px 17 -0.459237 2 H s 437 19 0.459237 3 H s 12 0.343167 1 O dxz 438 439 Vector 9 Occ=0.000000D+00 E= 1.131842D+00 Symmetry=a1 440 MO Center= 3.5D-18, 4.9D-18, 2.0D-01, r^2= 1.6D+00 441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 442 ----- ------------ --------------- ----- ------------ --------------- 443 6 1.636694 1 O s 2 -0.921950 1 O s 444 9 0.708674 1 O pz 16 0.548807 2 H s 445 18 0.548807 3 H s 17 -0.474054 2 H s 446 19 -0.474054 3 H s 5 -0.419234 1 O pz 447 13 -0.387487 1 O dyy 15 -0.318052 1 O dzz 448 449 Vector 10 Occ=0.000000D+00 E= 1.167786D+00 Symmetry=b2 450 MO Center= -4.8D-17, -4.9D-16, 1.1D-01, r^2= 1.1D+00 451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 452 ----- ------------ --------------- ----- ------------ --------------- 453 8 -1.036049 1 O py 4 0.962745 1 O py 454 455 Vector 11 Occ=0.000000D+00 E= 1.171944D+00 Symmetry=a1 456 MO Center= 5.5D-16, 4.2D-16, -3.9D-02, r^2= 1.1D+00 457 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 458 ----- ------------ --------------- ----- ------------ --------------- 459 5 0.761011 1 O pz 16 0.661200 2 H s 460 18 0.661200 3 H s 6 -0.462714 1 O s 461 9 -0.370411 1 O pz 17 -0.357348 2 H s 462 19 -0.357348 3 H s 10 0.249351 1 O dxx 463 464 Vector 12 Occ=0.000000D+00 E= 1.380936D+00 Symmetry=b1 465 MO Center= -1.5D-16, -4.4D-31, 5.7D-02, r^2= 1.4D+00 466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 467 ----- ------------ --------------- ----- ------------ --------------- 468 7 1.537091 1 O px 3 -1.037375 1 O px 469 17 0.915090 2 H s 19 -0.915090 3 H s 470 471 Vector 13 Occ=0.000000D+00 E= 1.434077D+00 Symmetry=a1 472 MO Center= 1.4D-17, -2.3D-18, -3.9D-01, r^2= 1.4D+00 473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 474 ----- ------------ --------------- ----- ------------ --------------- 475 6 3.574399 1 O s 2 -1.418425 1 O s 476 9 -1.174649 1 O pz 17 -0.784923 2 H s 477 19 -0.784923 3 H s 10 -0.644454 1 O dxx 478 5 0.506383 1 O pz 15 -0.402327 1 O dzz 479 16 -0.323132 2 H s 18 -0.323132 3 H s 480 481 Vector 14 Occ=0.000000D+00 E= 2.020054D+00 Symmetry=a1 482 MO Center= 2.1D-17, -7.0D-19, 1.6D-01, r^2= 6.2D-01 483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 484 ----- ------------ --------------- ----- ------------ --------------- 485 15 1.008815 1 O dzz 10 -0.580615 1 O dxx 486 13 -0.366779 1 O dyy 6 -0.227333 1 O s 487 488 Vector 15 Occ=0.000000D+00 E= 2.033721D+00 Symmetry=a2 489 MO Center= -8.8D-17, -2.5D-17, 1.2D-01, r^2= 6.1D-01 490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 491 ----- ------------ --------------- ----- ------------ --------------- 492 11 1.732051 1 O dxy 493 494 495 center of mass 496 -------------- 497 x = 0.00000000 y = 0.00000000 z = 0.09751021 498 499 moments of inertia (a.u.) 500 ------------------ 501 2.193637940261 0.000000000000 0.000000000000 502 0.000000000000 6.315440625261 0.000000000000 503 0.000000000000 0.000000000000 4.121802685000 504 505 Mulliken analysis of the total density 506 -------------------------------------- 507 508 Atom Charge Shell Charges 509 ----------- ------ ------------------------------------------------------- 510 1 O 8 8.87 2.00 0.90 2.90 0.92 2.07 0.08 511 2 H 1 0.57 0.46 0.10 512 3 H 1 0.57 0.46 0.10 513 514 Multipole analysis of the density wrt the origin 515 ------------------------------------------------ 516 517 L x y z total open nuclear 518 - - - - ----- ---- ------- 519 0 0 0 0 0.000000 0.000000 10.000000 520 521 1 1 0 0 0.000000 0.000000 0.000000 522 1 0 1 0 0.000000 0.000000 0.000000 523 1 0 0 1 -0.875294 0.000000 0.000000 524 525 2 2 0 0 -3.071804 0.000000 4.089800 526 2 1 1 0 0.000000 0.000000 0.000000 527 2 1 0 1 0.000000 0.000000 0.000000 528 2 0 2 0 -5.372335 0.000000 0.000000 529 2 0 1 1 0.000000 0.000000 0.000000 530 2 0 0 2 -4.444599 0.000000 1.960718 531 532 533 Parallel integral file used 1 records with 0 large values 534 535 NWChem Gradients Module 536 ----------------------- 537 538 539 asc2mov verify movec file 540 541 542 wavefunction = RHF 543 544 Using symmetry 545 546 547 RHF ENERGY GRADIENTS 548 549 atom coordinates gradient 550 x y z x y z 551 1 O 0.000000 0.000000 0.221400 0.000000 0.000000 0.014490 552 2 H -1.430000 0.000000 -0.885600 -0.007296 0.000000 -0.007245 553 3 H 1.430000 0.000000 -0.885600 0.007296 0.000000 -0.007245 554 555 ---------------------------------------- 556 | Time | 1-e(secs) | 2-e(secs) | 557 ---------------------------------------- 558 | CPU | 0.00 | 0.05 | 559 ---------------------------------------- 560 | WALL | 0.00 | 0.05 | 561 ---------------------------------------- 562 563 Task times cpu: 0.1s wall: 0.2s 564 Summary of allocated global arrays 565----------------------------------- 566 No active global arrays 567 568 569 570 GA Statistics for process 0 571 ------------------------------ 572 573 create destroy get put acc scatter gather read&inc 574calls: 70 70 3095 674 167 0 0 0 575number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 576bytes total: 4.71e+05 2.04e+05 9.98e+04 0.00e+00 0.00e+00 0.00e+00 577bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 578Max memory consumed for GA by this process: 37544 bytes 579MA_summarize_allocated_blocks: starting scan ... 580MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 581MA usage statistics: 582 583 allocation statistics: 584 heap stack 585 ---- ----- 586 current number of blocks 0 0 587 maximum number of blocks 19 29 588 current total bytes 0 0 589 maximum total bytes 1059848 16000840 590 maximum total K-bytes 1060 16001 591 maximum total M-bytes 2 17 592 593 594 NWChem Input Module 595 ------------------- 596 597 598 599 600 601 CITATION 602 -------- 603 Please cite the following reference when publishing 604 results obtained with NWChem: 605 606 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 607 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 608 E. Apra, T.L. Windus, W.A. de Jong 609 "NWChem: a comprehensive and scalable open-source 610 solution for large scale molecular simulations" 611 Comput. Phys. Commun. 181, 1477 (2010) 612 doi:10.1016/j.cpc.2010.04.018 613 614 AUTHORS & CONTRIBUTORS 615 ---------------------- 616 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, 617 M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, 618 J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, 619 R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, 620 J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, 621 M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, 622 E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 623 R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 624 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 625 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 626 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 627 X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, 628 G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 629 A. Wong, Z. Zhang. 630 631 Total times cpu: 0.1s wall: 0.2s 632