1 argument 1 = h2o.nw 2 3 4 5============================== echo of input deck ============================== 6echo 7start h2o 8 9memory global 40 mb stack 23 mb heap 5 mb 10 11permanent_dir ./perm 12scratch_dir ./data 13geometry units au 14 O 0 0 0 15 H 0 1.430 -1.107 16 H 0 -1.430 -1.107 17end 18 19 20basis 21 O library 6-31g* 22 H library 6-31g* 23end 24 25scf 26 rohf 27 singlet 28end 29 30rism 31 closure kh 32 tol 0.1e-6 33 temp 298 34 vdw rule arithmetic parameters vdw.par 35 solute configuration solute2.data 36 solvent model solvent3.data rdf full.data 37#solvent permittivity 3.0 38 ngrid 4096 39end 40task dft energy rism 41 42================================================================================ 43 44 45 46 47 48 49 Northwest Computational Chemistry Package (NWChem) 6.5 50 ------------------------------------------------------ 51 52 53 Environmental Molecular Sciences Laboratory 54 Pacific Northwest National Laboratory 55 Richland, WA 99352 56 57 Copyright (c) 1994-2013 58 Pacific Northwest National Laboratory 59 Battelle Memorial Institute 60 61 NWChem is an open-source computational chemistry package 62 distributed under the terms of the 63 Educational Community License (ECL) 2.0 64 A copy of the license is included with this distribution 65 in the LICENSE.TXT file 66 67 ACKNOWLEDGMENT 68 -------------- 69 70 This software and its documentation were developed at the 71 EMSL at Pacific Northwest National Laboratory, a multiprogram 72 national laboratory, operated for the U.S. Department of Energy 73 by Battelle under Contract Number DE-AC05-76RL01830. Support 74 for this work was provided by the Department of Energy Office 75 of Biological and Environmental Research, Office of Basic 76 Energy Sciences, and the Office of Advanced Scientific Computing. 77 78 79 Job information 80 --------------- 81 82 hostname = chuev 83 program = nwchem 84 date = Thu Aug 6 05:59:04 2015 85 86 compiled = Thu_Aug_06_04:16:53_2015 87 source = /home/gena/codes/nwchem 88 nwchem branch = Development 89 nwchem revision = 27227 90 ga revision = 10568 91 input = h2o.nw 92 prefix = h2o. 93 data base = ./perm/h2o.db 94 status = startup 95 nproc = 1 96 time left = -1s 97 98 99 100 Memory information 101 ------------------ 102 103 heap = 655360 doubles = 5.0 Mbytes 104 stack = 3014653 doubles = 23.0 Mbytes 105 global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack) 106 total = 8912893 doubles = 68.0 Mbytes 107 verify = yes 108 hardfail = no 109 110 111 Directory information 112 --------------------- 113 114 0 permanent = ./perm 115 0 scratch = ./data 116 117 118 119 120 NWChem Input Module 121 ------------------- 122 123 124 C2V symmetry detected 125 126 ------ 127 auto-z 128 ------ 129 130 131 Geometry "geometry" -> "" 132 ------------------------- 133 134 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 135 136 No. Tag Charge X Y Z 137 ---- ---------------- ---------- -------------- -------------- -------------- 138 1 O 8.0000 0.00000000 0.00000000 0.22140000 139 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 140 3 H 1.0000 1.43000000 0.00000000 -0.88560000 141 142 Atomic Mass 143 ----------- 144 145 O 15.994910 146 H 1.007825 147 148 149 Effective nuclear repulsion energy (a.u.) 9.1971984402 150 151 Nuclear Dipole moment (a.u.) 152 ---------------------------- 153 X Y Z 154 ---------------- ---------------- ---------------- 155 0.0000000000 0.0000000000 0.0000000000 156 157 Symmetry information 158 -------------------- 159 160 Group name C2v 161 Group number 16 162 Group order 4 163 No. of unique centers 2 164 165 Symmetry unique atoms 166 167 1 2 168 169 170 171 Z-matrix (autoz) 172 -------- 173 174 Units are Angstrom for bonds and degrees for angles 175 176 Type Name I J K L M Value 177 ----------- -------- ----- ----- ----- ----- ----- ---------- 178 1 Stretch 1 2 0.95697 179 2 Stretch 1 3 0.95697 180 3 Bend 2 1 3 104.51124 181 182 183 XYZ format geometry 184 ------------------- 185 3 186 geometry 187 O 0.00000000 0.00000000 0.11715984 188 H -0.75672347 0.00000000 -0.46863937 189 H 0.75672347 0.00000000 -0.46863937 190 191 ============================================================================== 192 internuclear distances 193 ------------------------------------------------------------------------------ 194 center one | center two | atomic units | a.u. 195 ------------------------------------------------------------------------------ 196 2 H | 1 O | 1.80841 | 1.80841 197 3 H | 1 O | 1.80841 | 1.80841 198 ------------------------------------------------------------------------------ 199 number of included internuclear distances: 2 200 ============================================================================== 201 202 203 204 ============================================================================== 205 internuclear angles 206 ------------------------------------------------------------------------------ 207 center 1 | center 2 | center 3 | degrees 208 ------------------------------------------------------------------------------ 209 2 H | 1 O | 3 H | 104.51 210 ------------------------------------------------------------------------------ 211 number of included internuclear angles: 1 212 ============================================================================== 213 214 215 216 Basis "ao basis" -> "" (cartesian) 217 ----- 218 O (Oxygen) 219 ---------- 220 Exponent Coefficients 221 -------------- --------------------------------------------------------- 222 1 S 5.48467170E+03 0.001831 223 1 S 8.25234950E+02 0.013950 224 1 S 1.88046960E+02 0.068445 225 1 S 5.29645000E+01 0.232714 226 1 S 1.68975700E+01 0.470193 227 1 S 5.79963530E+00 0.358521 228 229 2 S 1.55396160E+01 -0.110778 230 2 S 3.59993360E+00 -0.148026 231 2 S 1.01376180E+00 1.130767 232 233 3 P 1.55396160E+01 0.070874 234 3 P 3.59993360E+00 0.339753 235 3 P 1.01376180E+00 0.727159 236 237 4 S 2.70005800E-01 1.000000 238 239 5 P 2.70005800E-01 1.000000 240 241 6 D 8.00000000E-01 1.000000 242 243 H (Hydrogen) 244 ------------ 245 Exponent Coefficients 246 -------------- --------------------------------------------------------- 247 1 S 1.87311370E+01 0.033495 248 1 S 2.82539370E+00 0.234727 249 1 S 6.40121700E-01 0.813757 250 251 2 S 1.61277800E-01 1.000000 252 253 254 255 Summary of "ao basis" -> "" (cartesian) 256 ------------------------------------------------------------------------------ 257 Tag Description Shells Functions and Types 258 ---------------- ------------------------------ ------ --------------------- 259 O 6-31g* 6 15 3s2p1d 260 H 6-31g* 2 2 2s 261 262 263 **************************************************** 264 * NWChem 1D-RISM Module * 265 * * 266 * Marat Valiev and Gennady N. Chuev 2011 * 267 **************************************************** 268 1D-RISM Calculation Parameters 269 ------------------------------ 270Number of grid points 4096 271Closure type kh 272VDW combination rule arithmetic 273Solvent permittivity 1.000 274Coulomb decay length 1.000 275Convergence tolerance 0.1000E-06 276Mixing parameter 0.000 277Temperature 298.0 278Diis iterations 9 279Solvent rdf file full.data 280Solute configuration file solute2.data 281 Solute configuration 282 -------------------- 283name type x y z sigma eps charge 284N1 N1 0.000000 -0.500000 -0.610000 3.250000 0.711800 -0.178415 285C1 C1 0.510000 0.190000 0.610000 3.400000 0.458000 -0.008424 286H1 H1 1.080000 -0.520000 1.220000 1.960000 0.065700 0.087229 287H2 H2 1.150000 1.020000 0.300000 1.960000 0.065700 0.082486 288H3 H3 -0.340000 0.570000 1.170000 1.960000 0.065700 0.066340 289H4 H4 -0.500000 -1.390000 -0.390000 1.069000 0.065700 0.323891 290H5 H5 0.730000 -0.780000 -1.280000 1.069000 0.065700 0.309036 291H6 H6 0.640000 1.200000 1.120000 1.069000 0.065700 0.317855 292 node 0: calling rism wrapper 293 node 0: rism_wrapper 1 294 node 0: rism_wrapper 2 295 node 0: rism_wrapper 3 296 node 0: getting ready for main rism 297 starting iterations 298 2 2 0.87937218440742737 299 3 3 0.46255611537004049 300 4 4 0.64133425653763820 301 5 5 0.79746922708072365 302 6 6 1.2129127426928266 303 7 7 1.9369824371101103 304 8 8 3.2577005922554294 305 9 9 5.9362353315125711 306 10 9 10.892550451423441 307 11 9 0.19185877264156564 308 12 9 0.19464852479572928 309 13 9 0.15395599161444823 310 14 9 0.12611149518491679 311 15 9 9.6223322864436064E-002 312 16 9 7.9327823759584068E-002 313 17 9 9.0022541635199127E-002 314 18 9 0.11043108461825828 315 19 9 4.1857340229915531E-002 316 20 9 2.9157316682282615E-002 317 21 9 2.0106716327955031E-002 318 22 9 1.5381182100167801E-002 319 23 9 1.0941392736749831E-002 320 24 9 9.6850885435648786E-003 321 25 9 8.8094326991518482E-003 322 26 9 7.8585588753649765E-003 323 27 9 7.2066716992978492E-003 324 28 9 6.9790452572365469E-003 325 29 9 6.9545081631088215E-003 326 30 9 6.6033560215538684E-003 327 31 9 6.0226640476524042E-003 328 32 9 4.7772334910904015E-003 329 33 9 3.9856778609890136E-003 330 34 9 2.7808354988573020E-003 331 35 9 2.1392908281549633E-003 332 36 9 1.9629264996368621E-003 333 37 9 1.6346034208289187E-003 334 38 9 1.4329173308955080E-003 335 39 9 1.2085935031875641E-003 336 40 9 1.1669602247458347E-003 337 41 9 1.1520114261972028E-003 338 42 9 1.1560052019307166E-003 339 43 9 1.1608722602934318E-003 340 44 9 1.1671674495053223E-003 341 45 9 1.1956583685827074E-003 342 46 9 1.1936663532270803E-003 343 47 9 1.1679458191033154E-003 344 48 9 1.1537501357379270E-003 345 49 9 1.0852999960317238E-003 346 50 9 9.8429258780184008E-004 347 51 9 8.3138673526988852E-004 348 52 9 6.3055409720631328E-004 349 53 9 4.0724086778562337E-004 350 54 9 2.6642521258071398E-004 351 55 9 2.2513311522202501E-004 352 56 9 2.1760185914229224E-004 353 57 9 2.1132528800277395E-004 354 58 9 2.2721349057193012E-004 355 59 9 2.3526092165701830E-004 356 60 9 2.3927146067651437E-004 357 61 9 2.4844557003012062E-004 358 62 9 2.2354755052510548E-004 359 63 9 2.1721265910017910E-004 360 64 9 2.1631949878262371E-004 361 65 9 2.2902813067449742E-004 362 66 9 2.2536953206352074E-004 363 67 9 2.2452978772139243E-004 364 68 9 2.3067905457631522E-004 365 69 9 2.1386280533857159E-004 366 70 9 2.1509460095976073E-004 367 71 9 2.1323448430292014E-004 368 72 9 2.0382030671849919E-004 369 73 9 2.0459560724010113E-004 370 74 9 2.1579200387181801E-004 371 75 9 2.0467497797670419E-004 372 76 9 1.9773541891073834E-004 373 77 9 1.9461512967064163E-004 374 78 9 1.8595142582239434E-004 375 79 9 1.7384137892711990E-004 376 80 9 1.4269702983293791E-004 377 81 9 1.5738568019864772E-004 378 82 9 1.6019337499370941E-004 379 83 9 1.6693267572409366E-004 380 84 9 1.6227996500317815E-004 381 85 9 1.4902683789160811E-004 382 86 9 1.6515365595337535E-004 383 87 9 1.6671691122988760E-004 384 88 9 1.5784644668632132E-004 385 89 9 1.5175867794609455E-004 386 90 9 1.5381624445865908E-004 387 91 9 1.3260822466457144E-004 388 92 9 1.1287890185032627E-004 389 93 9 1.1265876021514770E-004 390 94 9 1.2587179688165170E-004 391 95 9 1.0709323176522421E-004 392 96 9 1.2281469774861562E-004 393 97 9 1.2375236650974397E-004 394 98 9 1.2042448799549620E-004 395 99 9 1.2020829821452238E-004 396 100 9 1.1574355969924099E-004 397 101 9 1.1081703520642566E-004 398 102 9 1.1203177771539557E-004 399 103 9 1.0999537631719683E-004 400 104 9 1.2201020087316431E-004 401 105 9 1.0402170754454184E-004 402 106 9 1.0526506014808271E-004 403 107 9 1.0764625789159808E-004 404 108 9 1.0204077465432417E-004 405 109 9 1.0182907721166483E-004 406 110 9 1.0196016413628232E-004 407 111 9 1.0206828795625570E-004 408 112 9 1.0655380830109040E-004 409 113 9 1.0410584592674225E-004 410 114 9 9.9830204228817788E-005 411 115 9 1.2332692133467348E-004 412 116 9 1.1797242197415354E-004 413 117 9 1.1153351776106408E-004 414 118 9 1.1047262395227114E-004 415 119 9 1.0942013827772555E-004 416 120 9 1.0835186770405003E-004 417 121 9 1.0857045435616893E-004 418 122 9 1.0477441577606453E-004 419 123 9 1.0919681396045640E-004 420 124 9 9.9037285206996401E-005 421 125 9 1.1935366383157910E-004 422 126 9 1.1796031579202391E-004 423 127 9 1.0892637776992363E-004 424 128 9 1.0769171522971261E-004 425 129 9 1.1195504389400675E-004 426 130 9 1.0906948457675999E-004 427 131 9 1.0550713357794136E-004 428 132 9 1.0863927616061151E-004 429 133 9 1.0684877950004155E-004 430 134 9 9.3607583932528606E-005 431 135 9 1.0100367396427765E-004 432 136 9 9.9998381647745024E-005 433 137 9 9.9793173932660428E-005 434 138 9 9.6832015305012910E-005 435 139 9 9.6343843581256182E-005 436 140 9 9.6815106917158965E-005 437 141 9 9.1441976497558494E-005 438 142 9 9.3048208905761323E-005 439 143 9 9.6048748582703379E-005 440 144 9 8.5426744474882070E-005 441 145 9 1.0018352294218509E-004 442 146 9 9.8740737960045319E-005 443 147 9 1.0043592548695550E-004 444 148 9 1.0176889817903921E-004 445 149 9 1.0325850717615800E-004 446 150 9 9.9924753200602597E-005 447 151 9 9.9781073848350855E-005 448 152 9 9.0129669767490361E-005 449 153 9 8.8420625406970742E-005 450 154 9 8.1771344628662508E-005 451 155 9 8.6845599781947713E-005 452 156 9 8.1643702919983427E-005 453 157 9 7.8335491365439617E-005 454 158 9 7.3334626870572744E-005 455 159 9 7.0494145853217422E-005 456 160 9 7.1453023030013303E-005 457 161 9 7.9433662721138746E-005 458 162 9 8.0152559576876048E-005 459 163 9 8.0626763180328379E-005 460 164 9 7.8543715033994752E-005 461 165 9 7.6196839062624096E-005 462 166 9 7.5745721830238662E-005 463 167 9 7.0842397160982769E-005 464 168 9 6.8289340816589749E-005 465 169 9 7.1735386584133130E-005 466 170 9 7.0746870544763680E-005 467 171 9 6.7147012397578636E-005 468 172 9 6.6253308632652439E-005 469 173 9 6.7421819578877980E-005 470 174 9 6.5418840354325965E-005 471 175 9 5.4979648693630255E-005 472 176 9 5.0494620581627585E-005 473 177 9 4.5010399316730619E-005 474 178 9 3.0016530487248586E-005 475 179 9 2.5166857782601882E-005 476 180 9 2.1005978369499368E-005 477 181 9 2.0317481000785133E-005 478 182 9 1.9261310627541332E-005 479 183 9 1.9845800511963500E-005 480 184 9 2.0676063883985775E-005 481 185 9 2.1389234172930976E-005 482 186 9 2.1086520610418895E-005 483 187 9 1.9554821100037480E-005 484 188 9 2.1803836434740878E-005 485 189 9 1.9993372725111774E-005 486 190 9 1.5826915137394901E-005 487 191 9 1.3629308404532516E-005 488 192 9 1.3064899355249629E-005 489 193 9 1.2487584403711378E-005 490 194 9 1.1131337826393347E-005 491 195 9 1.0084983366545049E-005 492 196 9 6.3668631079070885E-006 493 197 9 6.1617956905086309E-006 494 198 9 4.6344506860426755E-006 495 199 9 4.4160649530699431E-006 496 200 9 3.9708569961049870E-006 497 201 9 3.4088240706879370E-006 498 202 9 3.6337391169283753E-006 499 203 9 3.0830206615464970E-006 500 204 9 2.7941758228446956E-006 501 205 9 2.7268818461163121E-006 502 206 9 1.8165414002151781E-006 503 207 9 1.4226859745254998E-006 504 208 9 1.1106893280637206E-006 505 209 9 9.4454551465138544E-007 506 210 9 7.5515134633598345E-007 507 211 9 6.6002076827487001E-007 508 212 9 5.4708962000748847E-007 509 213 9 5.2420997967808924E-007 510 214 9 5.1173752395155614E-007 511 215 9 5.1118779682233120E-007 512 216 9 5.0717151142025242E-007 513 217 9 5.0638511344951925E-007 514 218 9 4.9528587779654720E-007 515 219 9 4.6605263710869127E-007 516 220 9 4.2900736275272124E-007 517 221 9 3.6273874909676562E-007 518 222 9 3.5998765287256913E-007 519 223 9 3.0819376466328964E-007 520 224 9 1.9889275131670808E-007 521 225 9 1.5410258585595677E-007 522 226 9 1.2490343747265051E-007 523 227 9 1.0209575415168645E-007 524 228 9 9.3833666629449398E-008 525Chemical potential(hnc approximation) -55.2934 526Chemical potential(gaussian approximation) -56.8300 527 node 0: completed task rism 528 529 Task times cpu: 52.0s wall: 32.0s 530 Summary of allocated global arrays 531----------------------------------- 532 No active global arrays 533 534 535 536 GA Statistics for process 0 537 ------------------------------ 538 539 create destroy get put acc scatter gather read&inc 540calls: 0 0 0 0 0 0 0 0 541number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 542bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 543bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 544Max memory consumed for GA by this process: 0 bytes 545MA_summarize_allocated_blocks: starting scan ... 546MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 547MA usage statistics: 548 549 allocation statistics: 550 heap stack 551 ---- ----- 552 current number of blocks 0 0 553 maximum number of blocks 42 6 554 current total bytes 0 0 555 maximum total bytes 2169128 3016 556 maximum total K-bytes 2170 4 557 maximum total M-bytes 3 1 558 559 560 NWChem Input Module 561 ------------------- 562 563 564 565 566 567 CITATION 568 -------- 569 Please cite the following reference when publishing 570 results obtained with NWChem: 571 572 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 573 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 574 E. Apra, T.L. Windus, W.A. de Jong 575 "NWChem: a comprehensive and scalable open-source 576 solution for large scale molecular simulations" 577 Comput. Phys. Commun. 181, 1477 (2010) 578 doi:10.1016/j.cpc.2010.04.018 579 580 AUTHORS 581 ------- 582 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 583 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 584 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 585 S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, 586 F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, 587 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 588 P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, M. Dupuis, 589 D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, 590 B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, 591 T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, 592 G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, 593 K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, 594 T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, 595 E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, 596 R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 597 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, 598 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. 599 600 Total times cpu: 52.1s wall: 32.1s 601