1 argument 1 = sogga11_h2o.nw 2 3 4 5============================== echo of input deck ============================== 6echo 7start sogga11_h2o 8 9title "sogga11_h2o" 10 11geometry units angstroms 12 O 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.956914 14 H 0.926363 0.000000 -0.239868 15end 16basis 17 H library 6-31+G* 18 O library 6-31+G* 19end 20dft 21 iterations 50 22 print intermediate energy info 23 xc sogga11 24 decomp 25 grid lebedev 99 14 26 direct 27end 28task dft 29================================================================================ 30 31 32 33 34 35 36 Northwest Computational Chemistry Package (NWChem) 6.1 37 ------------------------------------------------------ 38 39 40 Environmental Molecular Sciences Laboratory 41 Pacific Northwest National Laboratory 42 Richland, WA 99352 43 44 Copyright (c) 1994-2010 45 Pacific Northwest National Laboratory 46 Battelle Memorial Institute 47 48 NWChem is an open-source computational chemistry package 49 distributed under the terms of the 50 Educational Community License (ECL) 2.0 51 A copy of the license is included with this distribution 52 in the LICENSE.TXT file 53 54 ACKNOWLEDGMENT 55 -------------- 56 57 This software and its documentation were developed at the 58 EMSL at Pacific Northwest National Laboratory, a multiprogram 59 national laboratory, operated for the U.S. Department of Energy 60 by Battelle under Contract Number DE-AC05-76RL01830. Support 61 for this work was provided by the Department of Energy Office 62 of Biological and Environmental Research, Office of Basic 63 Energy Sciences, and the Office of Advanced Scientific Computing. 64 65 66 Job information 67 --------------- 68 69 hostname = orion 70 program = ../../../bin/LINUX64/nwchem 71 date = Thu Feb 2 10:36:16 2012 72 73 compiled = Thu_Feb_02_10:21:16_2012 74 source = /home/niri/nwchem/nwchem-trunk 75 nwchem branch = Development 76 input = sogga11_h2o.nw 77 prefix = sogga11_h2o. 78 data base = ./sogga11_h2o.db 79 status = startup 80 nproc = 4 81 time left = -1s 82 83 84 85 Memory information 86 ------------------ 87 88 heap = 13107201 doubles = 100.0 Mbytes 89 stack = 13107201 doubles = 100.0 Mbytes 90 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 91 total = 52428802 doubles = 400.0 Mbytes 92 verify = yes 93 hardfail = no 94 95 96 Directory information 97 --------------------- 98 99 0 permanent = . 100 0 scratch = . 101 102 103 104 105 NWChem Input Module 106 ------------------- 107 108 109 sogga11_h2o 110 ----------- 111 112 Scaling coordinates for geometry "geometry" by 1.889725989 113 (inverse scale = 0.529177249) 114 115 C2V symmetry detected 116 117 ------ 118 auto-z 119 ------ 120 121 122 Geometry "geometry" -> "" 123 ------------------------- 124 125 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 126 127 No. Tag Charge X Y Z 128 ---- ---------------- ---------- -------------- -------------- -------------- 129 1 O 8.0000 0.00000000 0.00000000 0.11714535 130 2 H 1.0000 0.75670925 0.00000000 -0.46858141 131 3 H 1.0000 -0.75670925 0.00000000 -0.46858141 132 133 Atomic Mass 134 ----------- 135 136 O 15.994910 137 H 1.007825 138 139 140 Effective nuclear repulsion energy (a.u.) 9.1977189738 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 0.95691 170 2 Stretch 1 3 0.95691 171 3 Bend 2 1 3 104.51706 172 173 174 XYZ format geometry 175 ------------------- 176 3 177 geometry 178 O 0.00000000 0.00000000 0.11714535 179 H 0.75670925 0.00000000 -0.46858141 180 H -0.75670925 0.00000000 -0.46858141 181 182 ============================================================================== 183 internuclear distances 184 ------------------------------------------------------------------------------ 185 center one | center two | atomic units | angstroms 186 ------------------------------------------------------------------------------ 187 2 H | 1 O | 1.80831 | 0.95691 188 3 H | 1 O | 1.80831 | 0.95691 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 | 104.52 201 ------------------------------------------------------------------------------ 202 number of included internuclear angles: 1 203 ============================================================================== 204 205 206 207 library name resolved from: environment 208 library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/> 209 210 Basis "ao basis" -> "" (cartesian) 211 ----- 212 H (Hydrogen) 213 ------------ 214 Exponent Coefficients 215 -------------- --------------------------------------------------------- 216 1 S 1.87311370E+01 0.033495 217 1 S 2.82539370E+00 0.234727 218 1 S 6.40121700E-01 0.813757 219 220 2 S 1.61277800E-01 1.000000 221 222 O (Oxygen) 223 ---------- 224 Exponent Coefficients 225 -------------- --------------------------------------------------------- 226 1 S 5.48467170E+03 0.001831 227 1 S 8.25234950E+02 0.013950 228 1 S 1.88046960E+02 0.068445 229 1 S 5.29645000E+01 0.232714 230 1 S 1.68975700E+01 0.470193 231 1 S 5.79963530E+00 0.358521 232 233 2 S 1.55396160E+01 -0.110778 234 2 S 3.59993360E+00 -0.148026 235 2 S 1.01376180E+00 1.130767 236 237 3 P 1.55396160E+01 0.070874 238 3 P 3.59993360E+00 0.339753 239 3 P 1.01376180E+00 0.727159 240 241 4 S 2.70005800E-01 1.000000 242 243 5 P 2.70005800E-01 1.000000 244 245 6 S 8.45000000E-02 1.000000 246 247 7 P 8.45000000E-02 1.000000 248 249 8 D 8.00000000E-01 1.000000 250 251 252 253 Summary of "ao basis" -> "" (cartesian) 254 ------------------------------------------------------------------------------ 255 Tag Description Shells Functions and Types 256 ---------------- ------------------------------ ------ --------------------- 257 H 6-31+G* 2 2 2s 258 O 6-31+G* 8 19 4s3p1d 259 260 261 262 NWChem DFT Module 263 ----------------- 264 265 266 sogga11_h2o 267 268 269 Caching 1-el integrals 270 271 General Information 272 ------------------- 273 SCF calculation type: DFT 274 Wavefunction type: closed shell. 275 No. of atoms : 3 276 No. of electrons : 10 277 Alpha electrons : 5 278 Beta electrons : 5 279 Charge : 0 280 Spin multiplicity: 1 281 Use of symmetry is: on ; symmetry adaption is: on 282 Maximum number of iterations: 50 283 This is a Direct SCF calculation. 284 AO basis - number of functions: 23 285 number of shells: 12 286 Convergence on energy requested: 1.00D-06 287 Convergence on density requested: 1.00D-05 288 Convergence on gradient requested: 5.00D-04 289 290 XC Information 291 -------------- 292 SOGGA11 Method XC Functional 293 SOGGA11 gradient correction 1.000 294 SOGGA11 Correlation Potential 1.000 295 296 Grid Information 297 ---------------- 298 Grid used for XC integration: lebedev 299 Radial quadrature: Mura-Knowles 300 Angular quadrature: Lebedev. 301 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 302 --- ---------- --------- --------- --------- 303 O 0.60 99 5.0 590 304 H 0.35 99 6.0 590 305 Grid pruning is: on 306 Number of quadrature shells: 198 307 Spatial weights used: Erf1 308 309 Convergence Information 310 ----------------------- 311 Convergence aids based upon iterative change in 312 total energy or number of iterations. 313 Levelshifting, if invoked, occurs when the 314 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 315 DIIS, if invoked, will attempt to extrapolate 316 using up to (NFOCK): 10 stored Fock matrices. 317 318 Damping( 0%) Levelshifting(0.5) DIIS 319 --------------- ------------------- --------------- 320 dE on: start ASAP start 321 dE off: 2 iters 50 iters 50 iters 322 323 324 Screening Tolerance Information 325 ------------------------------- 326 Density screening/tol_rho: 1.00D-10 327 AO Gaussian exp screening on grid/accAOfunc: 14 328 CD Gaussian exp screening on grid/accCDfunc: 20 329 XC Gaussian exp screening on grid/accXCfunc: 20 330 Schwarz screening/accCoul: 1.00D-08 331 332 333 Superposition of Atomic Density Guess 334 ------------------------------------- 335 336 Sum of atomic energies: -75.75320674 337 338 Non-variational initial energy 339 ------------------------------ 340 341 Total energy = -75.922816 342 1-e energy = -121.661700 343 2-e energy = 36.541164 344 HOMO = -0.479041 345 LUMO = 0.081060 346 347 348 Symmetry analysis of molecular orbitals - initial 349 ------------------------------------------------- 350 351 Numbering of irreducible representations: 352 353 1 a1 2 a2 3 b1 4 b2 354 355 Orbital symmetries: 356 357 1 a1 2 a1 3 b1 4 a1 5 b2 358 6 a1 7 b1 8 a1 9 b2 10 b1 359 11 a1 12 b1 13 a1 14 b1 15 b2 360 361 Time after variat. SCF: 0.1 362 Time prior to 1st pass: 0.1 363 364 Grid_pts file = ./sogga11_h2o.gridpts.0 365 Record size in doubles = 12289 No. of grid_pts per rec = 3070 366 Max. records in memory = 12 Max. recs in file = 69691 367 368 369 Memory utilization after 1st SCF pass: 370 Heap Space remaining (MW): 12.96 12958078 371 Stack Space remaining (MW): 13.11 13106962 372 373 convergence iter energy DeltaE RMS-Dens Diis-err time 374 ---------------- ----- ----------------- --------- --------- --------- ------ 375 d= 0,ls=0.0,diis 1 -76.3737740720 -8.56D+01 3.19D-02 4.45D-01 0.2 376 d= 0,ls=0.0,diis 2 -76.3580191075 1.58D-02 1.74D-02 5.79D-01 0.2 377 d= 0,ls=0.0,diis 3 -76.4048360528 -4.68D-02 4.54D-03 5.96D-02 0.3 378 d= 0,ls=0.0,diis 4 -76.4101422011 -5.31D-03 8.79D-04 4.00D-04 0.3 379 d= 0,ls=0.0,diis 5 -76.4101897452 -4.75D-05 3.24D-04 4.69D-06 0.3 380 d= 0,ls=0.0,diis 6 -76.4101910837 -1.34D-06 5.18D-05 8.57D-07 0.4 381 d= 0,ls=0.0,diis 7 -76.4101911946 -1.11D-07 1.42D-05 8.89D-08 0.4 382 d= 0,ls=0.0,diis 8 -76.4101912042 -9.64D-09 3.15D-06 2.52D-09 0.5 383 384 385 Total DFT energy = -76.410191204243 386 One electron energy = -123.150199152664 387 Coulomb energy = 46.878990654671 388 Exchange energy = -8.487188902101 389 Correlation energy = -0.849512777949 390 Nuclear repulsion energy = 9.197718973800 391 392 Numeric. integr. density = 10.000000293058 393 394 Total iterative time = 0.4s 395 396 397 398 Occupations of the irreducible representations 399 ---------------------------------------------- 400 401 irrep alpha beta 402 -------- -------- -------- 403 a1 3.0 3.0 404 a2 0.0 0.0 405 b1 1.0 1.0 406 b2 1.0 1.0 407 408 409 DFT Final Molecular Orbital Analysis 410 ------------------------------------ 411 412 Vector 1 Occ=2.000000D+00 E=-1.877539D+01 Symmetry=a1 413 MO Center= 2.2D-18, -2.1D-19, 1.2D-01, r^2= 1.5D-02 414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 415 ----- ------------ --------------- ----- ------------ --------------- 416 1 0.991452 1 O s 417 418 Vector 2 Occ=2.000000D+00 E=-9.157525D-01 Symmetry=a1 419 MO Center= 8.9D-17, -8.8D-18, -1.0D-01, r^2= 5.0D-01 420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 421 ----- ------------ --------------- ----- ------------ --------------- 422 2 0.469084 1 O s 6 0.395790 1 O s 423 1 -0.205183 1 O s 424 425 Vector 3 Occ=2.000000D+00 E=-4.781479D-01 Symmetry=b1 426 MO Center= -4.2D-17, -3.0D-20, -1.0D-01, r^2= 7.6D-01 427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 428 ----- ------------ --------------- ----- ------------ --------------- 429 3 0.533085 1 O px 7 0.256528 1 O px 430 20 0.242584 2 H s 22 -0.242584 3 H s 431 432 Vector 4 Occ=2.000000D+00 E=-3.231033D-01 Symmetry=a1 433 MO Center= 8.7D-18, -9.2D-17, 2.2D-01, r^2= 7.0D-01 434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 435 ----- ------------ --------------- ----- ------------ --------------- 436 5 0.567514 1 O pz 6 0.327114 1 O s 437 9 0.324621 1 O pz 2 0.199570 1 O s 438 439 Vector 5 Occ=2.000000D+00 E=-2.446085D-01 Symmetry=b2 440 MO Center= 9.7D-18, -1.6D-17, 9.6D-02, r^2= 6.7D-01 441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 442 ----- ------------ --------------- ----- ------------ --------------- 443 4 0.655031 1 O py 8 0.433469 1 O py 444 445 Vector 6 Occ=0.000000D+00 E= 5.462468D-02 Symmetry=a1 446 MO Center= 1.6D-15, 2.7D-17, -5.5D-01, r^2= 2.6D+00 447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 448 ----- ------------ --------------- ----- ------------ --------------- 449 6 1.159926 1 O s 21 -0.691962 2 H s 450 23 -0.691962 3 H s 10 -0.415298 1 O s 451 9 -0.344843 1 O pz 5 -0.284059 1 O pz 452 2 0.157756 1 O s 453 454 Vector 7 Occ=0.000000D+00 E= 1.569729D-01 Symmetry=b1 455 MO Center= -1.4D-15, 3.4D-17, -5.4D-01, r^2= 2.2D+00 456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 457 ----- ------------ --------------- ----- ------------ --------------- 458 21 1.300780 2 H s 23 -1.300780 3 H s 459 7 -0.688474 1 O px 3 -0.474595 1 O px 460 20 0.154520 2 H s 22 -0.154520 3 H s 461 462 Vector 8 Occ=0.000000D+00 E= 2.490397D-01 Symmetry=b1 463 MO Center= 3.7D-14, 1.0D-17, 6.7D-01, r^2= 4.8D+00 464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 465 ----- ------------ --------------- ----- ------------ --------------- 466 11 1.753595 1 O px 21 -1.349559 2 H s 467 23 1.349559 3 H s 7 0.203814 1 O px 468 469 Vector 9 Occ=0.000000D+00 E= 2.499069D-01 Symmetry=a1 470 MO Center= -3.5D-14, 1.0D-18, 9.3D-01, r^2= 3.8D+00 471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 472 ----- ------------ --------------- ----- ------------ --------------- 473 13 1.068871 1 O pz 10 0.576100 1 O s 474 6 -0.437562 1 O s 9 -0.291093 1 O pz 475 5 -0.283716 1 O pz 476 477 Vector 10 Occ=0.000000D+00 E= 2.539282D-01 Symmetry=b2 478 MO Center= -6.6D-19, -1.4D-19, 1.2D-01, r^2= 4.5D+00 479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 480 ----- ------------ --------------- ----- ------------ --------------- 481 12 1.140147 1 O py 4 -0.338295 1 O py 482 8 -0.332322 1 O py 483 484 Vector 11 Occ=0.000000D+00 E= 2.976171D-01 Symmetry=a1 485 MO Center= -4.3D-15, 1.1D-17, -6.9D-01, r^2= 4.1D+00 486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 487 ----- ------------ --------------- ----- ------------ --------------- 488 10 3.405005 1 O s 21 -2.351854 2 H s 489 23 -2.351854 3 H s 13 -1.378122 1 O pz 490 6 0.843328 1 O s 9 -0.526061 1 O pz 491 20 -0.190590 2 H s 22 -0.190590 3 H s 492 493 Vector 12 Occ=0.000000D+00 E= 9.094666D-01 Symmetry=b1 494 MO Center= -4.6D-15, -2.0D-17, -3.5D-01, r^2= 2.0D+00 495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 496 ----- ------------ --------------- ----- ------------ --------------- 497 21 -1.844549 2 H s 23 1.844549 3 H s 498 11 0.884403 1 O px 20 0.783679 2 H s 499 22 -0.783679 3 H s 3 -0.541860 1 O px 500 16 -0.401012 1 O dxz 7 0.370795 1 O px 501 502 Vector 13 Occ=0.000000D+00 E= 1.005501D+00 Symmetry=a1 503 MO Center= 2.9D-15, -6.7D-17, -4.5D-01, r^2= 1.9D+00 504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 505 ----- ------------ --------------- ----- ------------ --------------- 506 21 2.185524 2 H s 23 2.185524 3 H s 507 10 -1.966168 1 O s 6 -1.765874 1 O s 508 9 0.802744 1 O pz 2 0.745134 1 O s 509 20 -0.701610 2 H s 22 -0.701610 3 H s 510 13 0.658726 1 O pz 5 -0.623007 1 O pz 511 512 Vector 14 Occ=0.000000D+00 E= 1.126411D+00 Symmetry=b1 513 MO Center= -4.0D-16, -4.3D-17, 2.9D-01, r^2= 2.0D+00 514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 515 ----- ------------ --------------- ----- ------------ --------------- 516 7 1.683535 1 O px 11 -0.814187 1 O px 517 3 -0.808134 1 O px 20 -0.361818 2 H s 518 22 0.361818 3 H s 16 0.282333 1 O dxz 519 520 Vector 15 Occ=0.000000D+00 E= 1.150986D+00 Symmetry=b2 521 MO Center= 8.3D-17, -3.7D-15, 1.0D-01, r^2= 2.0D+00 522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 523 ----- ------------ --------------- ----- ------------ --------------- 524 8 1.490966 1 O py 4 -0.943543 1 O py 525 12 -0.797633 1 O py 526 527 528 center of mass 529 -------------- 530 x = 0.00000000 y = 0.00000000 z = 0.09749815 531 532 moments of inertia (a.u.) 533 ------------------ 534 2.193095372038 0.000000000000 0.000000000000 535 0.000000000000 6.314743204129 0.000000000000 536 0.000000000000 0.000000000000 4.121647832091 537 538 Multipole analysis of the density 539 --------------------------------- 540 541 L x y z total alpha beta nuclear 542 - - - - ----- ----- ---- ------- 543 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 544 545 1 1 0 0 0.000000 0.000000 0.000000 0.000000 546 1 0 1 0 0.000000 0.000000 0.000000 0.000000 547 1 0 0 1 -0.858827 -0.429414 -0.429414 0.000000 548 549 2 2 0 0 -3.192036 -3.640841 -3.640841 4.089646 550 2 1 1 0 0.000000 0.000000 0.000000 0.000000 551 2 1 0 1 0.000000 0.000000 0.000000 0.000000 552 2 0 2 0 -5.689439 -2.844719 -2.844719 0.000000 553 2 0 1 1 0.000000 0.000000 0.000000 0.000000 554 2 0 0 2 -4.673482 -3.316858 -3.316858 1.960233 555 556 557 Task times cpu: 0.5s wall: 1.2s 558 559 560 NWChem Input Module 561 ------------------- 562 563 564 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: 190 190 2039 586 862 0 0 0 575number of processes/call 1.53e+00 1.27e+00 1.38e+00 0.00e+00 0.00e+00 576bytes total: 1.86e+06 5.22e+05 9.29e+05 0.00e+00 0.00e+00 0.00e+00 577bytes remote: 6.16e+05 1.08e+05 3.31e+05 0.00e+00 0.00e+00 0.00e+00 578Max memory consumed for GA by this process: 109768 bytes 579 580MA_summarize_allocated_blocks: starting scan ... 581MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 582MA usage statistics: 583 584 allocation statistics: 585 heap stack 586 ---- ----- 587 current number of blocks 0 0 588 maximum number of blocks 23 51 589 current total bytes 0 0 590 maximum total bytes 1192856 22510520 591 maximum total K-bytes 1193 22511 592 maximum total M-bytes 2 23 593 594 595 CITATION 596 -------- 597 Please cite the following reference when publishing 598 results obtained with NWChem: 599 600 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 601 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 602 E. Apra, T.L. Windus, W.A. de Jong 603 "NWChem: a comprehensive and scalable open-source 604 solution for large scale molecular simulations" 605 Comput. Phys. Commun. 181, 1477 (2010) 606 doi:10.1016/j.cpc.2010.04.018 607 608 AUTHORS & CONTRIBUTORS 609 ---------------------- 610 E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, 611 M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, 612 J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, 613 Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, 614 J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, 615 M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, 616 E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 617 R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 618 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 619 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 620 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 621 X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, 622 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. 623 624 Total times cpu: 0.5s wall: 2.5s 625