1 argument 1 = rimp2_ne.nw 2 3 4 5============================== echo of input deck ============================== 6echo 7# 8# The enclosed pair of inputs result in clearly erroneous RI-MP2 9# correlation energies (-22 Eh for Ne2). The culprit appears to be 10# multiple f functions in the AO basis. Salient facts: 11# 12# 1) Setting int:cando_txs=f eliminates the problem 13# 2) Two f functions are required in the AO basis. (cc-pVTZ Ne atom does 14# NOT cause the problem, cc-pVQZ Ne atom does, cc-pVTZ Ne dimer does) 15# 3) f functions in the fitting basis do not seem to matter 16# 17# -- 18start ne2 19title "ne dimer test for 3c integral bug" 20 21geometry 22Ne 0.0 0.0 0.0 23Ne 0.0 0.0 2.7 24end 25 26basis noprint 27Ne library cc-pVTZ 28end 29 30task scf 31 32basis "ri-mp2 basis" noprint 33Ne library cc-PVDZ 34end 35 36task rimp2 37set int:cando_txs logical false 38scf 39vectors input atomic 40end 41task scf 42task rimp2 43================================================================================ 44 45 46 47 48 49 50 Northwest Computational Chemistry Package (NWChem) 6.0 51 ------------------------------------------------------ 52 53 54 Environmental Molecular Sciences Laboratory 55 Pacific Northwest National Laboratory 56 Richland, WA 99352 57 58 Copyright (c) 1994-2010 59 Pacific Northwest National Laboratory 60 Battelle Memorial Institute 61 62 NWChem is an open-source computational chemistry package 63 distributed under the terms of the 64 Educational Community License (ECL) 2.0 65 A copy of the license is included with this distribution 66 in the LICENSE.TXT file 67 68 ACKNOWLEDGMENT 69 -------------- 70 71 This software and its documentation were developed at the 72 EMSL at Pacific Northwest National Laboratory, a multiprogram 73 national laboratory, operated for the U.S. Department of Energy 74 by Battelle under Contract Number DE-AC05-76RL01830. Support 75 for this work was provided by the Department of Energy Office 76 of Biological and Environmental Research, Office of Basic 77 Energy Sciences, and the Office of Advanced Scientific Computing. 78 79 80 Job information 81 --------------- 82 83 hostname = arcen 84 program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem 85 date = Mon Oct 25 15:21:23 2010 86 87 compiled = Mon_Oct_25_14:31:37_2010 88 source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev 89 nwchem branch = Development 90 input = rimp2_ne.nw 91 prefix = ne2. 92 data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.db 93 status = startup 94 nproc = 4 95 time left = -1s 96 97 98 99 Memory information 100 ------------------ 101 102 heap = 16384001 doubles = 125.0 Mbytes 103 stack = 16384001 doubles = 125.0 Mbytes 104 global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) 105 total = 65536002 doubles = 500.0 Mbytes 106 verify = yes 107 hardfail = no 108 109 110 Directory information 111 --------------------- 112 113 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 114 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 115 116 117 118 119 NWChem Input Module 120 ------------------- 121 122 123 ne dimer test for 3c integral bug 124 --------------------------------- 125 126 Scaling coordinates for geometry "geometry" by 1.889725989 127 (inverse scale = 0.529177249) 128 129 ORDER OF PRIMARY AXIS IS BEING SET TO 4 130 D4H symmetry detected 131 132 ------ 133 auto-z 134 ------ 135 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 136 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 137 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 138 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 139 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 140 141 AUTOZ failed to generate good internal coordinates. 142 Cartesian coordinates will be used in optimizations. 143 144 145 146 Geometry "geometry" -> "" 147 ------------------------- 148 149 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 150 151 No. Tag Charge X Y Z 152 ---- ---------------- ---------- -------------- -------------- -------------- 153 1 Ne 10.0000 0.00000000 0.00000000 -1.35000000 154 2 Ne 10.0000 0.00000000 0.00000000 1.35000000 155 156 Atomic Mass 157 ----------- 158 159 Ne 19.992440 160 161 162 Effective nuclear repulsion energy (a.u.) 19.5991573704 163 164 Nuclear Dipole moment (a.u.) 165 ---------------------------- 166 X Y Z 167 ---------------- ---------------- ---------------- 168 0.0000000000 0.0000000000 0.0000000000 169 170 Symmetry information 171 -------------------- 172 173 Group name D4h 174 Group number 28 175 Group order 16 176 No. of unique centers 1 177 178 Symmetry unique atoms 179 180 1 181 182 183 XYZ format geometry 184 ------------------- 185 2 186 geometry 187 Ne 0.00000000 0.00000000 -1.35000000 188 Ne 0.00000000 0.00000000 1.35000000 189 190 library name resolved from: .nwchemrc 191 library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/> 192 193 NWChem SCF Module 194 ----------------- 195 196 197 ne dimer test for 3c integral bug 198 199 200 201 ao basis = "ao basis" 202 functions = 70 203 atoms = 2 204 closed shells = 10 205 open shells = 0 206 charge = 0.00 207 wavefunction = RHF 208 input vectors = atomic 209 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs 210 use symmetry = T 211 symmetry adapt = T 212 213 214 Summary of "ao basis" -> "ao basis" (cartesian) 215 ------------------------------------------------------------------------------ 216 Tag Description Shells Functions and Types 217 ---------------- ------------------------------ ------ --------------------- 218 Ne cc-pVTZ 10 35 4s3p2d1f 219 220 221 Symmetry analysis of basis 222 -------------------------- 223 224 a1g 13 225 a1u 0 226 a2g 0 227 a2u 13 228 b1g 3 229 b1u 3 230 b2g 3 231 b2u 3 232 eg 16 233 eu 16 234 235 236 Forming initial guess at 0.1s 237 238 239 Superposition of Atomic Density Guess 240 ------------------------------------- 241 242 Sum of atomic energies: -257.06371022 243 244 Non-variational initial energy 245 ------------------------------ 246 247 Total energy = -257.064183 248 1-e energy = -404.395999 249 2-e energy = 127.732658 250 HOMO = -0.833073 251 LUMO = 0.770571 252 253 254 Symmetry analysis of molecular orbitals - initial 255 ------------------------------------------------- 256 257 Numbering of irreducible representations: 258 259 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 260 6 b1u 7 b2g 8 b2u 9 eg 10 eu 261 262 Orbital symmetries: 263 264 1 a1g 2 a2u 3 a1g 4 a2u 5 a1g 265 6 eu 7 eu 8 eg 9 eg 10 a2u 266 11 a1g 12 a2u 13 a1g 14 eu 15 eu 267 16 eg 17 eg 18 a2u 19 a1g 20 eu 268 269 270 Starting SCF solution at 0.2s 271 272 273 274 ---------------------------------------------- 275 Quadratically convergent ROHF 276 277 Convergence threshold : 1.000E-04 278 Maximum no. of iterations : 30 279 Final Fock-matrix accuracy: 1.000E-07 280 ---------------------------------------------- 281 282 283 Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.aoints.0 284 Record size in doubles = 65536 No. of integs per rec = 43688 285 Max. records in memory = 3 Max. records in file = 20851 286 No. of bits per label = 8 No. of bits per value = 64 287 288 289 #quartets = 9.926D+03 #integrals = 2.444D+05 #direct = 0.0% #cached =100.0% 290 291 292File balance: exchanges= 0 moved= 0 time= 0.0 293 294 295 iter energy gnorm gmax time 296 ----- ------------------- --------- --------- -------- 297 1 -257.0637757470 8.71D-03 3.24D-03 0.2 298 2 -257.0637786364 1.53D-05 4.28D-06 0.3 299 300 301 Final RHF results 302 ------------------ 303 304 Total SCF energy = -257.063778636411 305 One-electron energy = -404.389600163116 306 Two-electron energy = 127.726664156346 307 Nuclear repulsion energy = 19.599157370359 308 309 Time for solution = 0.2s 310 311 312 313 Symmetry analysis of molecular orbitals - final 314 ----------------------------------------------- 315 316 Numbering of irreducible representations: 317 318 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 319 6 b1u 7 b2g 8 b2u 9 eg 10 eu 320 321 Orbital symmetries: 322 323 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g 324 6 eu 7 eu 8 eg 9 eg 10 a2u 325 11 a1g 12 a2u 13 a1g 14 eu 15 eu 326 16 eg 17 eg 18 a2u 19 a1g 20 eu 327 328 Final eigenvalues 329 ----------------- 330 331 1 332 1 -32.7697 333 2 -32.7697 334 3 -1.9285 335 4 -1.9263 336 5 -0.8549 337 6 -0.8470 338 7 -0.8470 339 8 -0.8443 340 9 -0.8443 341 10 -0.8364 342 11 0.7701 343 12 0.9067 344 13 0.9624 345 14 0.9981 346 15 0.9981 347 16 1.0595 348 17 1.0595 349 18 1.2656 350 19 2.8132 351 20 2.8137 352 353 ROHF Final Molecular Orbital Analysis 354 ------------------------------------- 355 356 Vector 2 Occ=2.000000D+00 E=-3.276971D+01 Symmetry=a1g 357 MO Center= -1.2D-21, -1.2D-19, 3.5D-16, r^2= 1.8D+00 358 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 359 ----- ------------ --------------- ----- ------------ --------------- 360 36 0.686359 2 Ne s 1 0.686359 1 Ne s 361 362 Vector 3 Occ=2.000000D+00 E=-1.928535D+00 Symmetry=a1g 363 MO Center= -7.3D-38, -7.0D-36, -5.4D-17, r^2= 2.1D+00 364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 365 ----- ------------ --------------- ----- ------------ --------------- 366 2 0.413076 1 Ne s 37 0.413076 2 Ne s 367 39 0.258483 2 Ne s 4 0.258483 1 Ne s 368 369 Vector 4 Occ=2.000000D+00 E=-1.926287D+00 Symmetry=a2u 370 MO Center= -1.7D-16, -1.9D-16, -1.3D-15, r^2= 2.1D+00 371 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 372 ----- ------------ --------------- ----- ------------ --------------- 373 2 0.413268 1 Ne s 37 -0.413268 2 Ne s 374 4 0.255459 1 Ne s 39 -0.255459 2 Ne s 375 376 Vector 5 Occ=2.000000D+00 E=-8.548851D-01 Symmetry=a1g 377 MO Center= -5.1D-21, -7.2D-22, 1.4D-15, r^2= 2.1D+00 378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 379 ----- ------------ --------------- ----- ------------ --------------- 380 10 0.334821 1 Ne pz 45 -0.334821 2 Ne pz 381 7 0.284078 1 Ne pz 42 -0.284078 2 Ne pz 382 48 -0.236686 2 Ne pz 13 0.236686 1 Ne pz 383 384 Vector 6 Occ=2.000000D+00 E=-8.469796D-01 Symmetry=eu 385 MO Center= 2.2D-20, 3.8D-21, 6.0D-17, r^2= 2.2D+00 386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 387 ----- ------------ --------------- ----- ------------ --------------- 388 8 0.332009 1 Ne px 43 0.332009 2 Ne px 389 40 0.282445 2 Ne px 5 0.282445 1 Ne px 390 11 0.234076 1 Ne px 46 0.234076 2 Ne px 391 392 Vector 7 Occ=2.000000D+00 E=-8.469796D-01 Symmetry=eu 393 MO Center= -9.0D-17, 3.3D-16, 2.7D-12, r^2= 2.2D+00 394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 395 ----- ------------ --------------- ----- ------------ --------------- 396 44 0.332009 2 Ne py 9 0.332009 1 Ne py 397 41 0.282445 2 Ne py 6 0.282445 1 Ne py 398 47 0.234076 2 Ne py 12 0.234076 1 Ne py 399 400 Vector 8 Occ=2.000000D+00 E=-8.443352D-01 Symmetry=eg 401 MO Center= 1.4D-16, 2.1D-16, -1.7D-13, r^2= 2.2D+00 402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 403 ----- ------------ --------------- ----- ------------ --------------- 404 9 0.282616 1 Ne py 44 -0.282616 2 Ne py 405 6 0.238483 1 Ne py 41 -0.238483 2 Ne py 406 12 0.195684 1 Ne py 47 -0.195684 2 Ne py 407 43 -0.189427 2 Ne px 8 0.189427 1 Ne px 408 40 -0.159847 2 Ne px 5 0.159847 1 Ne px 409 410 Vector 9 Occ=2.000000D+00 E=-8.443352D-01 Symmetry=eg 411 MO Center= 2.9D-17, -2.0D-17, -2.5D-12, r^2= 2.2D+00 412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 413 ----- ------------ --------------- ----- ------------ --------------- 414 8 0.282616 1 Ne px 43 -0.282616 2 Ne px 415 5 0.238483 1 Ne px 40 -0.238483 2 Ne px 416 11 0.195684 1 Ne px 46 -0.195684 2 Ne px 417 9 -0.189427 1 Ne py 44 0.189427 2 Ne py 418 6 -0.159847 1 Ne py 41 0.159847 2 Ne py 419 420 Vector 10 Occ=2.000000D+00 E=-8.363829D-01 Symmetry=a2u 421 MO Center= -2.0D-22, 1.3D-22, 2.7D-16, r^2= 2.2D+00 422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 423 ----- ------------ --------------- ----- ------------ --------------- 424 10 0.343183 1 Ne pz 45 0.343183 2 Ne pz 425 7 0.289451 1 Ne pz 42 0.289451 2 Ne pz 426 48 0.235513 2 Ne pz 13 0.235513 1 Ne pz 427 428 Vector 11 Occ=0.000000D+00 E= 7.700783D-01 Symmetry=a1g 429 MO Center= 4.9D-17, -2.8D-16, 1.7D-16, r^2= 1.5D+00 430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 431 ----- ------------ --------------- ----- ------------ --------------- 432 39 1.673919 2 Ne s 4 1.673919 1 Ne s 433 23 -0.527169 1 Ne dyy 20 -0.527169 1 Ne dxx 434 55 -0.527169 2 Ne dxx 58 -0.527169 2 Ne dyy 435 25 -0.507837 1 Ne dzz 60 -0.507837 2 Ne dzz 436 45 0.470748 2 Ne pz 10 -0.470748 1 Ne pz 437 438 Vector 12 Occ=0.000000D+00 E= 9.067318D-01 Symmetry=a2u 439 MO Center= -8.5D-22, 5.7D-22, 1.8D-15, r^2= 4.1D+00 440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 441 ----- ------------ --------------- ----- ------------ --------------- 442 39 -1.893590 2 Ne s 4 1.893590 1 Ne s 443 60 0.571760 2 Ne dzz 25 -0.571760 1 Ne dzz 444 58 0.568794 2 Ne dyy 55 0.568794 2 Ne dxx 445 23 -0.568794 1 Ne dyy 20 -0.568794 1 Ne dxx 446 38 0.500887 2 Ne s 3 -0.500887 1 Ne s 447 448 Vector 13 Occ=0.000000D+00 E= 9.624232D-01 Symmetry=a1g 449 MO Center= 9.0D-16, -1.7D-17, -7.4D-15, r^2= 4.4D+00 450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 451 ----- ------------ --------------- ----- ------------ --------------- 452 39 1.134859 2 Ne s 4 1.134859 1 Ne s 453 10 0.748443 1 Ne pz 45 -0.748443 2 Ne pz 454 13 -0.744005 1 Ne pz 48 0.744005 2 Ne pz 455 60 -0.349211 2 Ne dzz 25 -0.349211 1 Ne dzz 456 55 -0.336085 2 Ne dxx 58 -0.336085 2 Ne dyy 457 458 Vector 14 Occ=0.000000D+00 E= 9.981131D-01 Symmetry=eu 459 MO Center= -8.8D-16, -9.9D-17, 4.2D-16, r^2= 3.0D+00 460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 461 ----- ------------ --------------- ----- ------------ --------------- 462 46 0.910626 2 Ne px 11 0.910626 1 Ne px 463 43 -0.905096 2 Ne px 8 -0.905096 1 Ne px 464 66 0.205843 2 Ne fxzz 31 0.205843 1 Ne fxzz 465 61 0.205415 2 Ne fxxx 26 0.205415 1 Ne fxxx 466 29 0.205415 1 Ne fxyy 64 0.205415 2 Ne fxyy 467 468 Vector 15 Occ=0.000000D+00 E= 9.981131D-01 Symmetry=eu 469 MO Center= -5.7D-18, 5.0D-17, -3.5D-16, r^2= 3.0D+00 470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 471 ----- ------------ --------------- ----- ------------ --------------- 472 12 0.910626 1 Ne py 47 0.910626 2 Ne py 473 44 -0.905096 2 Ne py 9 -0.905096 1 Ne py 474 69 0.205843 2 Ne fyzz 34 0.205843 1 Ne fyzz 475 67 0.205415 2 Ne fyyy 32 0.205415 1 Ne fyyy 476 27 0.205415 1 Ne fxxy 62 0.205415 2 Ne fxxy 477 478 Vector 16 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg 479 MO Center= -2.4D-20, -3.5D-18, 2.6D-16, r^2= 3.1D+00 480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 481 ----- ------------ --------------- ----- ------------ --------------- 482 47 0.933685 2 Ne py 12 -0.933685 1 Ne py 483 9 0.899983 1 Ne py 44 -0.899983 2 Ne py 484 32 -0.200387 1 Ne fyyy 67 0.200387 2 Ne fyyy 485 27 -0.200387 1 Ne fxxy 62 0.200387 2 Ne fxxy 486 34 -0.199938 1 Ne fyzz 69 0.199938 2 Ne fyzz 487 488 Vector 17 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg 489 MO Center= 3.1D-16, -1.7D-16, -4.2D-16, r^2= 3.1D+00 490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 491 ----- ------------ --------------- ----- ------------ --------------- 492 11 0.933685 1 Ne px 46 -0.933685 2 Ne px 493 8 -0.899983 1 Ne px 43 0.899983 2 Ne px 494 26 0.200387 1 Ne fxxx 61 -0.200387 2 Ne fxxx 495 29 0.200387 1 Ne fxyy 64 -0.200387 2 Ne fxyy 496 31 0.199938 1 Ne fxzz 66 -0.199938 2 Ne fxzz 497 498 Vector 18 Occ=0.000000D+00 E= 1.265582D+00 Symmetry=a2u 499 MO Center= -2.5D-16, 1.8D-18, 6.7D-15, r^2= 2.3D+00 500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 501 ----- ------------ --------------- ----- ------------ --------------- 502 48 0.940985 2 Ne pz 13 0.940985 1 Ne pz 503 4 0.833304 1 Ne s 39 -0.833304 2 Ne s 504 45 -0.822675 2 Ne pz 10 -0.822675 1 Ne pz 505 25 -0.253847 1 Ne dzz 60 0.253847 2 Ne dzz 506 3 -0.212874 1 Ne s 38 0.212874 2 Ne s 507 508 Vector 19 Occ=0.000000D+00 E= 2.813215D+00 Symmetry=a1g 509 MO Center= -2.1D-18, 1.3D-17, 3.8D-17, r^2= 2.3D+00 510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 511 ----- ------------ --------------- ----- ------------ --------------- 512 25 0.689565 1 Ne dzz 60 0.689565 2 Ne dzz 513 58 -0.373867 2 Ne dyy 55 -0.373867 2 Ne dxx 514 20 -0.373867 1 Ne dxx 23 -0.373867 1 Ne dyy 515 516 Vector 20 Occ=0.000000D+00 E= 2.813671D+00 Symmetry=eu 517 MO Center= -2.6D-14, -9.4D-15, 1.8D-12, r^2= 2.3D+00 518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 519 ----- ------------ --------------- ----- ------------ --------------- 520 57 1.224329 2 Ne dxz 22 -1.224329 1 Ne dxz 521 522 523 center of mass 524 -------------- 525 x = 0.00000000 y = 0.00000000 z = 0.00000000 526 527 moments of inertia (a.u.) 528 ------------------ 529 260.232183376187 0.000000000000 0.000000000000 530 0.000000000000 260.232183376187 0.000000000000 531 0.000000000000 0.000000000000 0.000000000000 532 533 Mulliken analysis of the total density 534 -------------------------------------- 535 536 Atom Charge Shell Charges 537 ----------- ------ ------------------------------------------------------- 538 1 Ne 10 10.00 1.94 1.11 0.29 0.65 1.84 2.69 1.44 0.01 0.01 0.02 539 2 Ne 10 10.00 1.94 1.11 0.29 0.65 1.84 2.69 1.44 0.01 0.01 0.02 540 541 Multipole analysis of the density wrt the origin 542 ------------------------------------------------ 543 544 L x y z total open nuclear 545 - - - - ----- ---- ------- 546 0 0 0 0 0.000000 0.000000 20.000000 547 548 1 1 0 0 0.000000 0.000000 0.000000 549 1 0 1 0 0.000000 0.000000 0.000000 550 1 0 0 1 0.000000 0.000000 0.000000 551 552 2 2 0 0 -6.181820 0.000000 0.000000 553 2 1 1 0 0.000000 0.000000 0.000000 554 2 1 0 1 0.000000 0.000000 0.000000 555 2 0 2 0 -6.181820 0.000000 0.000000 556 2 0 1 1 0.000000 0.000000 0.000000 557 2 0 0 2 -6.177903 0.000000 130.165294 558 559 560 Parallel integral file used 8 records with 0 large values 561 562 563 Task times cpu: 0.3s wall: 0.4s 564 565 566 NWChem Input Module 567 ------------------- 568 569 570 library name resolved from: .nwchemrc 571 library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/> 572 573 NWChem SCF Module 574 ----------------- 575 576 577 ne dimer test for 3c integral bug 578 579 580 581 ao basis = "ao basis" 582 functions = 70 583 atoms = 2 584 closed shells = 10 585 open shells = 0 586 charge = 0.00 587 wavefunction = RHF 588 input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs 589 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs 590 use symmetry = T 591 symmetry adapt = T 592 593 594 Summary of "ao basis" -> "ao basis" (cartesian) 595 ------------------------------------------------------------------------------ 596 Tag Description Shells Functions and Types 597 ---------------- ------------------------------ ------ --------------------- 598 Ne cc-pVTZ 10 35 4s3p2d1f 599 600 601 Symmetry analysis of basis 602 -------------------------- 603 604 a1g 13 605 a1u 0 606 a2g 0 607 a2u 13 608 b1g 3 609 b1u 3 610 b2g 3 611 b2u 3 612 eg 16 613 eu 16 614 615 616 Forming initial guess at 0.4s 617 618 619 Loading old vectors from job with title : 620 621ne dimer test for 3c integral bug 622 623 624 Symmetry analysis of molecular orbitals - initial 625 ------------------------------------------------- 626 627 Numbering of irreducible representations: 628 629 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 630 6 b1u 7 b2g 8 b2u 9 eg 10 eu 631 632 Orbital symmetries: 633 634 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g 635 6 eu 7 eu 8 eg 9 eg 10 a2u 636 11 a1g 12 a2u 13 a1g 14 eu 15 eu 637 16 eg 17 eg 18 a2u 19 a1g 20 eu 638 639 640 Starting SCF solution at 0.4s 641 642 643 644 ---------------------------------------------- 645 Quadratically convergent ROHF 646 647 Convergence threshold : 1.000E-06 648 Maximum no. of iterations : 30 649 Final Fock-matrix accuracy: 1.000E-08 650 ---------------------------------------------- 651 652 653 Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.aoints.0 654 Record size in doubles = 65536 No. of integs per rec = 43688 655 Max. records in memory = 3 Max. records in file = 20851 656 No. of bits per label = 8 No. of bits per value = 64 657 658 659 #quartets = 9.926D+03 #integrals = 2.444D+05 #direct = 0.0% #cached =100.0% 660 661 662File balance: exchanges= 0 moved= 0 time= 0.0 663 664 665 iter energy gnorm gmax time 666 ----- ------------------- --------- --------- -------- 667 1 -257.0637786860 1.36D-05 4.40D-06 0.5 668 2 -257.0637786860 9.22D-09 3.18D-09 0.5 669 670 671 Final RHF results 672 ------------------ 673 674 Total SCF energy = -257.063778685958 675 One-electron energy = -404.389604978765 676 Two-electron energy = 127.726668922447 677 Nuclear repulsion energy = 19.599157370359 678 679 Time for solution = 0.2s 680 681 682 683 Symmetry analysis of molecular orbitals - final 684 ----------------------------------------------- 685 686 Numbering of irreducible representations: 687 688 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 689 6 b1u 7 b2g 8 b2u 9 eg 10 eu 690 691 Orbital symmetries: 692 693 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g 694 6 eu 7 eu 8 eg 9 eg 10 a2u 695 11 a1g 12 a2u 13 a1g 14 eu 15 eu 696 16 eg 17 eg 18 a2u 19 a1g 20 eu 697 698 Final eigenvalues 699 ----------------- 700 701 1 702 1 -32.7697 703 2 -32.7697 704 3 -1.9285 705 4 -1.9263 706 5 -0.8549 707 6 -0.8470 708 7 -0.8470 709 8 -0.8443 710 9 -0.8443 711 10 -0.8364 712 11 0.7701 713 12 0.9067 714 13 0.9624 715 14 0.9981 716 15 0.9981 717 16 1.0595 718 17 1.0595 719 18 1.2656 720 19 2.8132 721 20 2.8137 722 723 ROHF Final Molecular Orbital Analysis 724 ------------------------------------- 725 726 Vector 2 Occ=2.000000D+00 E=-3.276971D+01 Symmetry=a1g 727 MO Center= -1.2D-21, -1.2D-19, 6.4D-16, r^2= 1.8D+00 728 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 729 ----- ------------ --------------- ----- ------------ --------------- 730 36 0.686359 2 Ne s 1 0.686359 1 Ne s 731 732 Vector 3 Occ=2.000000D+00 E=-1.928535D+00 Symmetry=a1g 733 MO Center= -4.3D-23, 2.5D-22, -2.1D-16, r^2= 2.1D+00 734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 735 ----- ------------ --------------- ----- ------------ --------------- 736 2 0.413077 1 Ne s 37 0.413077 2 Ne s 737 39 0.258482 2 Ne s 4 0.258482 1 Ne s 738 739 Vector 4 Occ=2.000000D+00 E=-1.926287D+00 Symmetry=a2u 740 MO Center= 6.3D-38, -3.3D-37, 2.2D-16, r^2= 2.1D+00 741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 742 ----- ------------ --------------- ----- ------------ --------------- 743 37 0.413268 2 Ne s 2 -0.413268 1 Ne s 744 4 -0.255459 1 Ne s 39 0.255459 2 Ne s 745 746 Vector 5 Occ=2.000000D+00 E=-8.548848D-01 Symmetry=a1g 747 MO Center= -5.1D-21, -7.2D-22, 3.1D-17, r^2= 2.1D+00 748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 749 ----- ------------ --------------- ----- ------------ --------------- 750 10 0.334821 1 Ne pz 45 -0.334821 2 Ne pz 751 7 0.284078 1 Ne pz 42 -0.284078 2 Ne pz 752 48 -0.236686 2 Ne pz 13 0.236686 1 Ne pz 753 754 Vector 6 Occ=2.000000D+00 E=-8.469794D-01 Symmetry=eu 755 MO Center= -9.0D-17, 3.3D-16, 2.7D-12, r^2= 2.2D+00 756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 757 ----- ------------ --------------- ----- ------------ --------------- 758 44 0.332009 2 Ne py 9 0.332009 1 Ne py 759 41 0.282445 2 Ne py 6 0.282445 1 Ne py 760 47 0.234076 2 Ne py 12 0.234076 1 Ne py 761 762 Vector 7 Occ=2.000000D+00 E=-8.469794D-01 Symmetry=eu 763 MO Center= -2.1D-19, -7.2D-20, -3.3D-19, r^2= 2.2D+00 764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 765 ----- ------------ --------------- ----- ------------ --------------- 766 8 0.332009 1 Ne px 43 0.332009 2 Ne px 767 40 0.282445 2 Ne px 5 0.282445 1 Ne px 768 11 0.234076 1 Ne px 46 0.234076 2 Ne px 769 770 Vector 8 Occ=2.000000D+00 E=-8.443350D-01 Symmetry=eg 771 MO Center= 3.3D-22, 6.5D-23, 6.4D-14, r^2= 2.2D+00 772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 773 ----- ------------ --------------- ----- ------------ --------------- 774 8 0.333786 1 Ne px 43 -0.333786 2 Ne px 775 5 0.281661 1 Ne px 40 -0.281661 2 Ne px 776 11 0.231114 1 Ne px 46 -0.231114 2 Ne px 777 778 Vector 9 Occ=2.000000D+00 E=-8.443350D-01 Symmetry=eg 779 MO Center= -3.4D-22, 1.7D-21, -2.8D-12, r^2= 2.2D+00 780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 781 ----- ------------ --------------- ----- ------------ --------------- 782 9 0.333786 1 Ne py 44 -0.333786 2 Ne py 783 6 0.281661 1 Ne py 41 -0.281661 2 Ne py 784 12 0.231114 1 Ne py 47 -0.231114 2 Ne py 785 786 Vector 10 Occ=2.000000D+00 E=-8.363825D-01 Symmetry=a2u 787 MO Center= -2.7D-27, -4.0D-27, 1.4D-16, r^2= 2.2D+00 788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 789 ----- ------------ --------------- ----- ------------ --------------- 790 10 0.343183 1 Ne pz 45 0.343183 2 Ne pz 791 42 0.289451 2 Ne pz 7 0.289451 1 Ne pz 792 48 0.235513 2 Ne pz 13 0.235513 1 Ne pz 793 794 Vector 11 Occ=0.000000D+00 E= 7.700786D-01 Symmetry=a1g 795 MO Center= 4.9D-17, -2.8D-16, -3.3D-16, r^2= 1.5D+00 796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 797 ----- ------------ --------------- ----- ------------ --------------- 798 4 1.673917 1 Ne s 39 1.673917 2 Ne s 799 23 -0.527168 1 Ne dyy 20 -0.527168 1 Ne dxx 800 55 -0.527168 2 Ne dxx 58 -0.527168 2 Ne dyy 801 25 -0.507836 1 Ne dzz 60 -0.507836 2 Ne dzz 802 45 0.470750 2 Ne pz 10 -0.470750 1 Ne pz 803 804 Vector 12 Occ=0.000000D+00 E= 9.067313D-01 Symmetry=a2u 805 MO Center= -1.2D-30, 4.3D-29, -1.2D-16, r^2= 4.1D+00 806 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 807 ----- ------------ --------------- ----- ------------ --------------- 808 4 1.893591 1 Ne s 39 -1.893591 2 Ne s 809 25 -0.571761 1 Ne dzz 60 0.571761 2 Ne dzz 810 23 -0.568795 1 Ne dyy 20 -0.568795 1 Ne dxx 811 58 0.568795 2 Ne dyy 55 0.568795 2 Ne dxx 812 3 -0.500887 1 Ne s 38 0.500887 2 Ne s 813 814 Vector 13 Occ=0.000000D+00 E= 9.624233D-01 Symmetry=a1g 815 MO Center= 1.1D-17, -6.6D-17, -1.7D-15, r^2= 4.4D+00 816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 817 ----- ------------ --------------- ----- ------------ --------------- 818 4 1.134860 1 Ne s 39 1.134860 2 Ne s 819 10 0.748443 1 Ne pz 45 -0.748443 2 Ne pz 820 13 -0.744005 1 Ne pz 48 0.744005 2 Ne pz 821 25 -0.349211 1 Ne dzz 60 -0.349211 2 Ne dzz 822 23 -0.336085 1 Ne dyy 20 -0.336085 1 Ne dxx 823 824 Vector 14 Occ=0.000000D+00 E= 9.981132D-01 Symmetry=eu 825 MO Center= -3.9D-21, 1.1D-20, 1.2D-16, r^2= 3.0D+00 826 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 827 ----- ------------ --------------- ----- ------------ --------------- 828 12 0.916359 1 Ne py 47 0.916359 2 Ne py 829 44 -0.910794 2 Ne py 9 -0.910794 1 Ne py 830 69 0.207139 2 Ne fyzz 34 0.207139 1 Ne fyzz 831 62 0.206709 2 Ne fxxy 27 0.206709 1 Ne fxxy 832 67 0.206709 2 Ne fyyy 32 0.206709 1 Ne fyyy 833 834 Vector 15 Occ=0.000000D+00 E= 9.981132D-01 Symmetry=eu 835 MO Center= 5.3D-21, -6.4D-23, 7.1D-17, r^2= 3.0D+00 836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 837 ----- ------------ --------------- ----- ------------ --------------- 838 11 0.916359 1 Ne px 46 0.916359 2 Ne px 839 43 -0.910794 2 Ne px 8 -0.910794 1 Ne px 840 66 0.207139 2 Ne fxzz 31 0.207139 1 Ne fxzz 841 64 0.206709 2 Ne fxyy 29 0.206709 1 Ne fxyy 842 26 0.206709 1 Ne fxxx 61 0.206709 2 Ne fxxx 843 844 Vector 16 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg 845 MO Center= 1.0D-28, -8.3D-31, -3.8D-16, r^2= 3.1D+00 846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 847 ----- ------------ --------------- ----- ------------ --------------- 848 46 -0.933677 2 Ne px 11 0.933677 1 Ne px 849 43 0.899975 2 Ne px 8 -0.899975 1 Ne px 850 26 0.200385 1 Ne fxxx 61 -0.200385 2 Ne fxxx 851 29 0.200385 1 Ne fxyy 64 -0.200385 2 Ne fxyy 852 31 0.199936 1 Ne fxzz 66 -0.199936 2 Ne fxzz 853 854 Vector 17 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg 855 MO Center= 8.9D-31, 1.1D-28, 2.0D-16, r^2= 3.1D+00 856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 857 ----- ------------ --------------- ----- ------------ --------------- 858 47 0.933677 2 Ne py 12 -0.933677 1 Ne py 859 9 0.899975 1 Ne py 44 -0.899975 2 Ne py 860 32 -0.200385 1 Ne fyyy 67 0.200385 2 Ne fyyy 861 62 0.200385 2 Ne fxxy 27 -0.200385 1 Ne fxxy 862 34 -0.199936 1 Ne fyzz 69 0.199936 2 Ne fyzz 863 864 Vector 18 Occ=0.000000D+00 E= 1.265582D+00 Symmetry=a2u 865 MO Center= 5.5D-32, -1.1D-28, -3.4D-16, r^2= 2.3D+00 866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 867 ----- ------------ --------------- ----- ------------ --------------- 868 13 0.940985 1 Ne pz 48 0.940985 2 Ne pz 869 39 -0.833303 2 Ne s 4 0.833303 1 Ne s 870 45 -0.822675 2 Ne pz 10 -0.822675 1 Ne pz 871 60 0.253847 2 Ne dzz 25 -0.253847 1 Ne dzz 872 38 0.212874 2 Ne s 3 -0.212874 1 Ne s 873 874 Vector 19 Occ=0.000000D+00 E= 2.813215D+00 Symmetry=a1g 875 MO Center= -2.1D-18, 1.3D-17, -5.0D-17, r^2= 2.3D+00 876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 877 ----- ------------ --------------- ----- ------------ --------------- 878 25 0.689565 1 Ne dzz 60 0.689565 2 Ne dzz 879 20 -0.373868 1 Ne dxx 55 -0.373868 2 Ne dxx 880 58 -0.373868 2 Ne dyy 23 -0.373868 1 Ne dyy 881 882 Vector 20 Occ=0.000000D+00 E= 2.813671D+00 Symmetry=eu 883 MO Center= -8.9D-16, 1.8D-15, 7.5D-14, r^2= 2.3D+00 884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 885 ----- ------------ --------------- ----- ------------ --------------- 886 59 1.228749 2 Ne dyz 24 -1.228749 1 Ne dyz 887 888 889 center of mass 890 -------------- 891 x = 0.00000000 y = 0.00000000 z = 0.00000000 892 893 moments of inertia (a.u.) 894 ------------------ 895 260.232183376187 0.000000000000 0.000000000000 896 0.000000000000 260.232183376187 0.000000000000 897 0.000000000000 0.000000000000 0.000000000000 898 899 Mulliken analysis of the total density 900 -------------------------------------- 901 902 Atom Charge Shell Charges 903 ----------- ------ ------------------------------------------------------- 904 1 Ne 10 10.00 1.94 1.11 0.29 0.65 1.84 2.69 1.44 0.01 0.01 0.02 905 2 Ne 10 10.00 1.94 1.11 0.29 0.65 1.84 2.69 1.44 0.01 0.01 0.02 906 907 Multipole analysis of the density wrt the origin 908 ------------------------------------------------ 909 910 L x y z total open nuclear 911 - - - - ----- ---- ------- 912 0 0 0 0 0.000000 0.000000 20.000000 913 914 1 1 0 0 0.000000 0.000000 0.000000 915 1 0 1 0 0.000000 0.000000 0.000000 916 1 0 0 1 0.000000 0.000000 0.000000 917 918 2 2 0 0 -6.181818 0.000000 0.000000 919 2 1 1 0 0.000000 0.000000 0.000000 920 2 1 0 1 0.000000 0.000000 0.000000 921 2 0 2 0 -6.181818 0.000000 0.000000 922 2 0 1 1 0.000000 0.000000 0.000000 923 2 0 0 2 -6.177896 0.000000 130.165294 924 925 926 Parallel integral file used 8 records with 0 large values 927 928 NWChem RI-MP2 Module 929 -------------------- 930 ne dimer test for 3c integral bug 931 932 933 934 SCF Reference Information: 935 File: '/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs' 936 Title: 'ne dimer test for 3c integral bug' 937 Size (AOxMO): 70 x 70 938 Total Occ: 20.00 939 RI-MP2 Calculation Information: 940 Nr. of AO basis functions: 70 941 Nr. of fitting basis functions: 30 942 Nr. of MO spin cases: 1 943 Nr. of MOs to be correlated: 70 944 Nr. of occupied MOs correlated: 10 945 Nr. of virtual MOs correlated: 60 946 947 RI integral approximation: 'V' 948 Threshold for Schwarz screening: 1.000E-09 949 Smallest eigenvalue retained in fit 1.000E-08 950 Base file name for MO integrals 'mo3cint' 951 Type of storage for MO integrals 'EAF library' 952 953 Transformation block size 10, requiring 1 integral passes. 954 XForm_3cInts: Completed 1: 10 pass. @Mon Oct 25 15:21:24 2010 955 Energy evaluation using block sizes 10 10 956 RIMP2_V_E2: Approx. ints. done ( 1: 10, 1: 10) @Mon Oct 25 15:21:24 2010 957 RIMP2_V_E2: Copy to B done ( 1: 10, 1: 10) @Mon Oct 25 15:21:24 2010 958 RIMP2_V_E2: Denominators done ( 1: 10, 1: 10) @Mon Oct 25 15:21:24 2010 959 RIMP2_V_E2: Completed block ( 1: 10, 1: 10) @Mon Oct 25 15:21:24 2010 960 961 962 ------------------------------------------- 963 SCF energy -257.063778685958 964 Correlation energy -0.597783723514 965 Total MP2 energy -257.661562409473 966 ------------------------------------------- 967 968 ----------------------- 969 Performance information 970 ----------------------- 971 972 Timer overhead = 3.00D-07 seconds/call 973 974 Nr. of calls CPU time (s) Wall time (s) GFlops 975 --------------- ------------------- ------------------------------ ------------------- 976Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 977Overall 1 1 1 0.26 0.28 0.29 0.35 0.35 0.35 0.35 0.0 0.0 0.0 9783c integr 1 1 1 7.00E-3 1.95E-2 2.70E-2 2.64E-2 2.64E-2 2.64E-2 2.64E-2 0.0 0.0 0.0 979Energy 1 1 1 6.00E-3 6.25E-3 7.00E-3 8.00E-3 8.00E-3 8.00E-3 8.00E-3 0.0 0.0 0.0 9803c integr 0 0 1 0.0 1.20E-2 2.40E-2 0.0 1.18E-2 2.39E-2 2.39E-2 0.0 0.0 0.0 981First 2/3 0 1 3 0.0 7.50E-4 2.00E-3 0.0 5.97E-4 1.20E-3 3.99E-4 0.0 0.0 0.0 982Final 1/3 1 1 1 0.0 0.0 0.0 6.59E-4 6.59E-4 6.60E-4 6.60E-4 0.0 0.0 0.0 983Write 3c 1 1 1 0.0 0.0 0.0 9.53E-7 1.08E-4 2.20E-4 2.20E-4 0.0 0.0 0.0 984Read 3c i 1 1 1 0.0 0.0 0.0 9.54E-7 5.20E-5 1.07E-4 1.07E-4 0.0 0.0 0.0 985Fitting b 1 1 1 1.00E-3 1.50E-3 2.00E-3 1.81E-3 1.81E-3 1.81E-3 1.81E-3 0.0 0.0 0.0 986Schwarz i 1 1 1 5.00E-3 7.25E-3 8.00E-3 8.00E-3 8.02E-3 8.04E-3 8.04E-3 0.0 0.0 0.0 987Form 4ci 1 1 1 3.00E-3 3.75E-3 4.00E-3 3.61E-3 3.61E-3 3.61E-3 3.61E-3 0.0 0.0 0.0 988Form A & 1 1 1 1.00E-3 1.75E-3 2.00E-3 1.72E-3 1.72E-3 1.72E-3 1.72E-3 0.0 0.0 0.0 989Denominat 1 1 1 0.0 0.0 0.0 8.28E-4 8.28E-4 8.28E-4 8.28E-4 0.0 0.0 0.0 990Pair Ener 1 1 1 0.0 0.0 0.0 9.06E-6 4.89E-4 8.73E-4 8.73E-4 0.0 0.0 0.0 991 992 The average no. of pstat calls per process was 1.30D+01 993 with a timing overhead of 3.90D-06s 994 995 996 Task times cpu: 0.3s wall: 0.4s 997 998 999 NWChem Input Module 1000 ------------------- 1001 1002 1003 NWChem SCF Module 1004 ----------------- 1005 1006 1007 ne dimer test for 3c integral bug 1008 1009 1010 1011 ao basis = "ao basis" 1012 functions = 70 1013 atoms = 2 1014 closed shells = 10 1015 open shells = 0 1016 charge = 0.00 1017 wavefunction = RHF 1018 input vectors = atomic 1019 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs 1020 use symmetry = T 1021 symmetry adapt = T 1022 1023 1024 Summary of "ao basis" -> "ao basis" (cartesian) 1025 ------------------------------------------------------------------------------ 1026 Tag Description Shells Functions and Types 1027 ---------------- ------------------------------ ------ --------------------- 1028 Ne cc-pVTZ 10 35 4s3p2d1f 1029 1030 1031 Symmetry analysis of basis 1032 -------------------------- 1033 1034 a1g 13 1035 a1u 0 1036 a2g 0 1037 a2u 13 1038 b1g 3 1039 b1u 3 1040 b2g 3 1041 b2u 3 1042 eg 16 1043 eu 16 1044 1045 int_init: cando_txs set to always be F 1046 1047 Forming initial guess at 0.8s 1048 1049 1050 Superposition of Atomic Density Guess 1051 ------------------------------------- 1052 1053 Sum of atomic energies: -257.06371022 1054 1055 Non-variational initial energy 1056 ------------------------------ 1057 1058 Total energy = -257.064183 1059 1-e energy = -404.395999 1060 2-e energy = 127.732658 1061 HOMO = -0.833073 1062 LUMO = 0.770571 1063 1064 1065 Symmetry analysis of molecular orbitals - initial 1066 ------------------------------------------------- 1067 1068 Numbering of irreducible representations: 1069 1070 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 1071 6 b1u 7 b2g 8 b2u 9 eg 10 eu 1072 1073 Orbital symmetries: 1074 1075 1 a1g 2 a2u 3 a1g 4 a2u 5 a1g 1076 6 eu 7 eu 8 eg 9 eg 10 a2u 1077 11 a1g 12 a2u 13 a1g 14 eu 15 eu 1078 16 eg 17 eg 18 a2u 19 a1g 20 eu 1079 1080 1081 Starting SCF solution at 0.9s 1082 1083 1084 1085 ---------------------------------------------- 1086 Quadratically convergent ROHF 1087 1088 Convergence threshold : 1.000E-06 1089 Maximum no. of iterations : 30 1090 Final Fock-matrix accuracy: 1.000E-08 1091 ---------------------------------------------- 1092 1093 1094 Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.aoints.0 1095 Record size in doubles = 65536 No. of integs per rec = 43688 1096 Max. records in memory = 3 Max. records in file = 20851 1097 No. of bits per label = 8 No. of bits per value = 64 1098 1099 1100 #quartets = 9.926D+03 #integrals = 2.417D+05 #direct = 0.0% #cached =100.0% 1101 1102 1103File balance: exchanges= 0 moved= 0 time= 0.0 1104 1105 1106 iter energy gnorm gmax time 1107 ----- ------------------- --------- --------- -------- 1108 1 -257.0637757466 8.71D-03 3.24D-03 0.8 1109 2 -257.0637786856 1.36D-05 4.40D-06 0.9 1110 3 -257.0637786856 9.22D-09 2.56D-09 0.9 1111 1112 1113 Final RHF results 1114 ------------------ 1115 1116 Total SCF energy = -257.063778685635 1117 One-electron energy = -404.389604979435 1118 Two-electron energy = 127.726668923441 1119 Nuclear repulsion energy = 19.599157370359 1120 1121 Time for solution = 0.2s 1122 1123 1124 1125 Symmetry analysis of molecular orbitals - final 1126 ----------------------------------------------- 1127 1128 Numbering of irreducible representations: 1129 1130 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 1131 6 b1u 7 b2g 8 b2u 9 eg 10 eu 1132 1133 Orbital symmetries: 1134 1135 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g 1136 6 eu 7 eu 8 eg 9 eg 10 a2u 1137 11 a1g 12 a2u 13 a1g 14 eu 15 eu 1138 16 eg 17 eg 18 a2u 19 a1g 20 eu 1139 1140 Final eigenvalues 1141 ----------------- 1142 1143 1 1144 1 -32.7697 1145 2 -32.7697 1146 3 -1.9285 1147 4 -1.9263 1148 5 -0.8549 1149 6 -0.8470 1150 7 -0.8470 1151 8 -0.8443 1152 9 -0.8443 1153 10 -0.8364 1154 11 0.7701 1155 12 0.9067 1156 13 0.9624 1157 14 0.9981 1158 15 0.9981 1159 16 1.0595 1160 17 1.0595 1161 18 1.2656 1162 19 2.8132 1163 20 2.8137 1164 1165 ROHF Final Molecular Orbital Analysis 1166 ------------------------------------- 1167 1168 Vector 2 Occ=2.000000D+00 E=-3.276971D+01 Symmetry=a1g 1169 MO Center= -2.6D-21, -4.4D-21, -5.3D-16, r^2= 1.8D+00 1170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1171 ----- ------------ --------------- ----- ------------ --------------- 1172 1 0.686359 1 Ne s 36 0.686359 2 Ne s 1173 1174 Vector 3 Occ=2.000000D+00 E=-1.928535D+00 Symmetry=a1g 1175 MO Center= 5.2D-36, 7.7D-36, 2.5D-16, r^2= 2.1D+00 1176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1177 ----- ------------ --------------- ----- ------------ --------------- 1178 37 0.413077 2 Ne s 2 0.413077 1 Ne s 1179 4 0.258482 1 Ne s 39 0.258482 2 Ne s 1180 1181 Vector 4 Occ=2.000000D+00 E=-1.926287D+00 Symmetry=a2u 1182 MO Center= -5.5D-16, 1.5D-15, -9.5D-16, r^2= 2.1D+00 1183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1184 ----- ------------ --------------- ----- ------------ --------------- 1185 37 0.413268 2 Ne s 2 -0.413268 1 Ne s 1186 4 -0.255459 1 Ne s 39 0.255459 2 Ne s 1187 1188 Vector 5 Occ=2.000000D+00 E=-8.548848D-01 Symmetry=a1g 1189 MO Center= 5.2D-17, 8.9D-17, -1.4D-14, r^2= 2.1D+00 1190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1191 ----- ------------ --------------- ----- ------------ --------------- 1192 10 0.334821 1 Ne pz 45 -0.334821 2 Ne pz 1193 7 0.284078 1 Ne pz 42 -0.284078 2 Ne pz 1194 13 0.236686 1 Ne pz 48 -0.236686 2 Ne pz 1195 1196 Vector 6 Occ=2.000000D+00 E=-8.469794D-01 Symmetry=eu 1197 MO Center= -3.9D-17, -8.8D-17, -1.3D-16, r^2= 2.2D+00 1198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1199 ----- ------------ --------------- ----- ------------ --------------- 1200 9 0.308127 1 Ne py 44 0.308127 2 Ne py 1201 6 0.262128 1 Ne py 41 0.262128 2 Ne py 1202 47 0.217238 2 Ne py 12 0.217238 1 Ne py 1203 1204 Vector 7 Occ=2.000000D+00 E=-8.469794D-01 Symmetry=eu 1205 MO Center= -1.1D-17, 4.7D-18, -6.9D-17, r^2= 2.2D+00 1206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1207 ----- ------------ --------------- ----- ------------ --------------- 1208 8 0.308127 1 Ne px 43 0.308127 2 Ne px 1209 40 0.262128 2 Ne px 5 0.262128 1 Ne px 1210 11 0.217238 1 Ne px 46 0.217238 2 Ne px 1211 1212 Vector 8 Occ=2.000000D+00 E=-8.443350D-01 Symmetry=eg 1213 MO Center= 5.7D-16, -1.1D-15, -2.4D-16, r^2= 2.2D+00 1214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1215 ----- ------------ --------------- ----- ------------ --------------- 1216 9 0.284065 1 Ne py 44 -0.284065 2 Ne py 1217 41 -0.239706 2 Ne py 6 0.239706 1 Ne py 1218 47 -0.196688 2 Ne py 12 0.196688 1 Ne py 1219 43 0.187248 2 Ne px 8 -0.187248 1 Ne px 1220 5 -0.158007 1 Ne px 40 0.158007 2 Ne px 1221 1222 Vector 9 Occ=2.000000D+00 E=-8.443350D-01 Symmetry=eg 1223 MO Center= -3.3D-16, -2.2D-16, -2.3D-16, r^2= 2.2D+00 1224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1225 ----- ------------ --------------- ----- ------------ --------------- 1226 8 -0.284065 1 Ne px 43 0.284065 2 Ne px 1227 5 -0.239706 1 Ne px 40 0.239706 2 Ne px 1228 11 -0.196688 1 Ne px 46 0.196688 2 Ne px 1229 9 -0.187248 1 Ne py 44 0.187248 2 Ne py 1230 41 0.158007 2 Ne py 6 -0.158007 1 Ne py 1231 1232 Vector 10 Occ=2.000000D+00 E=-8.363825D-01 Symmetry=a2u 1233 MO Center= -1.8D-16, 2.7D-16, 1.4D-14, r^2= 2.2D+00 1234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1235 ----- ------------ --------------- ----- ------------ --------------- 1236 45 0.343183 2 Ne pz 10 0.343183 1 Ne pz 1237 42 0.289451 2 Ne pz 7 0.289451 1 Ne pz 1238 48 0.235513 2 Ne pz 13 0.235513 1 Ne pz 1239 1240 Vector 11 Occ=0.000000D+00 E= 7.700786D-01 Symmetry=a1g 1241 MO Center= -3.1D-18, -7.4D-18, -2.6D-16, r^2= 1.5D+00 1242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1243 ----- ------------ --------------- ----- ------------ --------------- 1244 39 1.673917 2 Ne s 4 1.673917 1 Ne s 1245 23 -0.527168 1 Ne dyy 20 -0.527168 1 Ne dxx 1246 55 -0.527168 2 Ne dxx 58 -0.527168 2 Ne dyy 1247 25 -0.507836 1 Ne dzz 60 -0.507836 2 Ne dzz 1248 10 -0.470750 1 Ne pz 45 0.470750 2 Ne pz 1249 1250 Vector 12 Occ=0.000000D+00 E= 9.067313D-01 Symmetry=a2u 1251 MO Center= 1.1D-16, -1.7D-16, -8.4D-16, r^2= 4.1D+00 1252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1253 ----- ------------ --------------- ----- ------------ --------------- 1254 4 -1.893591 1 Ne s 39 1.893591 2 Ne s 1255 25 0.571761 1 Ne dzz 60 -0.571761 2 Ne dzz 1256 23 0.568795 1 Ne dyy 20 0.568795 1 Ne dxx 1257 58 -0.568795 2 Ne dyy 55 -0.568795 2 Ne dxx 1258 3 0.500887 1 Ne s 38 -0.500887 2 Ne s 1259 1260 Vector 13 Occ=0.000000D+00 E= 9.624233D-01 Symmetry=a1g 1261 MO Center= 6.7D-19, 1.5D-18, -1.1D-15, r^2= 4.4D+00 1262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1263 ----- ------------ --------------- ----- ------------ --------------- 1264 4 1.134860 1 Ne s 39 1.134860 2 Ne s 1265 10 0.748443 1 Ne pz 45 -0.748443 2 Ne pz 1266 13 -0.744005 1 Ne pz 48 0.744005 2 Ne pz 1267 25 -0.349211 1 Ne dzz 60 -0.349211 2 Ne dzz 1268 23 -0.336085 1 Ne dyy 20 -0.336085 1 Ne dxx 1269 1270 Vector 14 Occ=0.000000D+00 E= 9.981132D-01 Symmetry=eu 1271 MO Center= 3.5D-19, 1.1D-19, -3.5D-18, r^2= 3.0D+00 1272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1273 ----- ------------ --------------- ----- ------------ --------------- 1274 46 0.873678 2 Ne px 11 0.873678 1 Ne px 1275 8 -0.868373 1 Ne px 43 -0.868373 2 Ne px 1276 12 0.276632 1 Ne py 47 0.276632 2 Ne py 1277 44 -0.274952 2 Ne py 9 -0.274952 1 Ne py 1278 31 0.197491 1 Ne fxzz 66 0.197491 2 Ne fxzz 1279 1280 Vector 15 Occ=0.000000D+00 E= 9.981132D-01 Symmetry=eu 1281 MO Center= -4.1D-20, 1.3D-19, 4.8D-16, r^2= 3.0D+00 1282 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1283 ----- ------------ --------------- ----- ------------ --------------- 1284 12 0.873678 1 Ne py 47 0.873678 2 Ne py 1285 44 -0.868373 2 Ne py 9 -0.868373 1 Ne py 1286 11 -0.276632 1 Ne px 46 -0.276632 2 Ne px 1287 43 0.274952 2 Ne px 8 0.274952 1 Ne px 1288 34 0.197491 1 Ne fyzz 69 0.197491 2 Ne fyzz 1289 1290 Vector 16 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg 1291 MO Center= 2.8D-17, 2.8D-16, -6.9D-17, r^2= 3.1D+00 1292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1293 ----- ------------ --------------- ----- ------------ --------------- 1294 12 0.933576 1 Ne py 47 -0.933576 2 Ne py 1295 9 -0.899878 1 Ne py 44 0.899878 2 Ne py 1296 32 0.200363 1 Ne fyyy 67 -0.200363 2 Ne fyyy 1297 27 0.200363 1 Ne fxxy 62 -0.200363 2 Ne fxxy 1298 34 0.199914 1 Ne fyzz 69 -0.199914 2 Ne fyzz 1299 1300 Vector 17 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg 1301 MO Center= 1.4D-17, 2.3D-19, -5.0D-16, r^2= 3.1D+00 1302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1303 ----- ------------ --------------- ----- ------------ --------------- 1304 11 -0.933576 1 Ne px 46 0.933576 2 Ne px 1305 8 0.899878 1 Ne px 43 -0.899878 2 Ne px 1306 26 -0.200363 1 Ne fxxx 61 0.200363 2 Ne fxxx 1307 29 -0.200363 1 Ne fxyy 64 0.200363 2 Ne fxyy 1308 31 -0.199914 1 Ne fxzz 66 0.199914 2 Ne fxzz 1309 1310 Vector 18 Occ=0.000000D+00 E= 1.265582D+00 Symmetry=a2u 1311 MO Center= 2.0D-16, -3.8D-16, -5.6D-16, r^2= 2.3D+00 1312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1313 ----- ------------ --------------- ----- ------------ --------------- 1314 13 0.940985 1 Ne pz 48 0.940985 2 Ne pz 1315 39 -0.833303 2 Ne s 4 0.833303 1 Ne s 1316 10 -0.822675 1 Ne pz 45 -0.822675 2 Ne pz 1317 60 0.253847 2 Ne dzz 25 -0.253847 1 Ne dzz 1318 38 0.212874 2 Ne s 3 -0.212874 1 Ne s 1319 1320 Vector 19 Occ=0.000000D+00 E= 2.813215D+00 Symmetry=a1g 1321 MO Center= -1.2D-19, -2.8D-19, 4.6D-17, r^2= 2.3D+00 1322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1323 ----- ------------ --------------- ----- ------------ --------------- 1324 25 0.689565 1 Ne dzz 60 0.689565 2 Ne dzz 1325 58 -0.373868 2 Ne dyy 55 -0.373868 2 Ne dxx 1326 20 -0.373868 1 Ne dxx 23 -0.373868 1 Ne dyy 1327 1328 Vector 20 Occ=0.000000D+00 E= 2.813671D+00 Symmetry=eu 1329 MO Center= -6.3D-15, -2.0D-14, 8.4D-12, r^2= 2.3D+00 1330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1331 ----- ------------ --------------- ----- ------------ --------------- 1332 57 1.228985 2 Ne dxz 22 -1.228985 1 Ne dxz 1333 1334 1335 center of mass 1336 -------------- 1337 x = 0.00000000 y = 0.00000000 z = 0.00000000 1338 1339 moments of inertia (a.u.) 1340 ------------------ 1341 260.232183376187 0.000000000000 0.000000000000 1342 0.000000000000 260.232183376187 0.000000000000 1343 0.000000000000 0.000000000000 0.000000000000 1344 1345 Mulliken analysis of the total density 1346 -------------------------------------- 1347 1348 Atom Charge Shell Charges 1349 ----------- ------ ------------------------------------------------------- 1350 1 Ne 10 10.00 1.94 1.11 0.29 0.65 1.84 2.69 1.44 0.01 0.01 0.02 1351 2 Ne 10 10.00 1.94 1.11 0.29 0.65 1.84 2.69 1.44 0.01 0.01 0.02 1352 1353 Multipole analysis of the density wrt the origin 1354 ------------------------------------------------ 1355 1356 L x y z total open nuclear 1357 - - - - ----- ---- ------- 1358 0 0 0 0 0.000000 0.000000 20.000000 1359 1360 1 1 0 0 0.000000 0.000000 0.000000 1361 1 0 1 0 0.000000 0.000000 0.000000 1362 1 0 0 1 0.000000 0.000000 0.000000 1363 1364 2 2 0 0 -6.181818 0.000000 0.000000 1365 2 1 1 0 0.000000 0.000000 0.000000 1366 2 1 0 1 0.000000 0.000000 0.000000 1367 2 0 2 0 -6.181818 0.000000 0.000000 1368 2 0 1 1 0.000000 0.000000 0.000000 1369 2 0 0 2 -6.177896 0.000000 130.165294 1370 1371 1372 Parallel integral file used 8 records with 0 large values 1373 1374 1375 Task times cpu: 0.4s wall: 0.4s 1376 1377 1378 NWChem Input Module 1379 ------------------- 1380 1381 1382 NWChem SCF Module 1383 ----------------- 1384 1385 1386 ne dimer test for 3c integral bug 1387 1388 1389 1390 ao basis = "ao basis" 1391 functions = 70 1392 atoms = 2 1393 closed shells = 10 1394 open shells = 0 1395 charge = 0.00 1396 wavefunction = RHF 1397 input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs 1398 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs 1399 use symmetry = T 1400 symmetry adapt = T 1401 1402 1403 Summary of "ao basis" -> "ao basis" (cartesian) 1404 ------------------------------------------------------------------------------ 1405 Tag Description Shells Functions and Types 1406 ---------------- ------------------------------ ------ --------------------- 1407 Ne cc-pVTZ 10 35 4s3p2d1f 1408 1409 1410 Symmetry analysis of basis 1411 -------------------------- 1412 1413 a1g 13 1414 a1u 0 1415 a2g 0 1416 a2u 13 1417 b1g 3 1418 b1u 3 1419 b2g 3 1420 b2u 3 1421 eg 16 1422 eu 16 1423 1424 1425 The SCF is already converged 1426 1427 Total SCF energy = -257.063778685635 1428 1429 NWChem RI-MP2 Module 1430 -------------------- 1431 ne dimer test for 3c integral bug 1432 1433 1434 1435 SCF Reference Information: 1436 File: '/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs' 1437 Title: 'ne dimer test for 3c integral bug' 1438 Size (AOxMO): 70 x 70 1439 Total Occ: 20.00 1440 RI-MP2 Calculation Information: 1441 Nr. of AO basis functions: 70 1442 Nr. of fitting basis functions: 30 1443 Nr. of MO spin cases: 1 1444 Nr. of MOs to be correlated: 70 1445 Nr. of occupied MOs correlated: 10 1446 Nr. of virtual MOs correlated: 60 1447 1448 RI integral approximation: 'V' 1449 Threshold for Schwarz screening: 1.000E-09 1450 Smallest eigenvalue retained in fit 1.000E-08 1451 Base file name for MO integrals 'mo3cint' 1452 Type of storage for MO integrals 'EAF library' 1453 1454 int_init: cando_txs set to always be F 1455 Transformation block size 10, requiring 1 integral passes. 1456 XForm_3cInts: Completed 1: 10 pass. @Mon Oct 25 15:21:25 2010 1457 Energy evaluation using block sizes 10 10 1458 RIMP2_V_E2: Approx. ints. done ( 1: 10, 1: 10) @Mon Oct 25 15:21:25 2010 1459 RIMP2_V_E2: Copy to B done ( 1: 10, 1: 10) @Mon Oct 25 15:21:25 2010 1460 RIMP2_V_E2: Denominators done ( 1: 10, 1: 10) @Mon Oct 25 15:21:25 2010 1461 RIMP2_V_E2: Completed block ( 1: 10, 1: 10) @Mon Oct 25 15:21:25 2010 1462 1463 1464 ------------------------------------------- 1465 SCF energy -257.063778685635 1466 Correlation energy -0.597783723501 1467 Total MP2 energy -257.661562409137 1468 ------------------------------------------- 1469 1470 ----------------------- 1471 Performance information 1472 ----------------------- 1473 1474 Timer overhead = 2.00D-07 seconds/call 1475 1476 Nr. of calls CPU time (s) Wall time (s) GFlops 1477 --------------- ------------------- ------------------------------ ------------------- 1478Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 1479Overall 1 1 1 2.80E-2 4.67E-2 5.70E-2 5.88E-2 5.88E-2 5.88E-2 5.88E-2 0.0 0.0 0.0 14803c integr 1 1 1 8.00E-3 1.97E-2 2.70E-2 2.71E-2 2.71E-2 2.71E-2 2.71E-2 0.0 0.0 0.0 1481Energy 1 1 1 6.00E-3 6.75E-3 7.00E-3 7.51E-3 7.51E-3 7.51E-3 7.51E-3 0.0 0.0 0.0 14823c integr 0 0 1 0.0 1.17E-2 2.40E-2 0.0 1.19E-2 2.42E-2 2.42E-2 0.0 0.0 0.0 1483First 2/3 0 1 3 0.0 5.00E-4 1.00E-3 0.0 6.05E-4 1.23E-3 4.09E-4 0.0 0.0 0.0 1484Final 1/3 1 1 1 0.0 7.50E-4 1.00E-3 1.08E-3 1.08E-3 1.08E-3 1.08E-3 0.0 0.0 0.0 1485Write 3c 1 1 1 0.0 0.0 0.0 9.54E-7 1.25E-4 2.49E-4 2.49E-4 0.0 0.0 0.0 1486Read 3c i 1 1 1 0.0 0.0 0.0 1.00E-9 4.97E-5 9.99E-5 9.99E-5 0.0 0.0 0.0 1487Fitting b 1 1 1 0.0 5.00E-4 1.00E-3 1.76E-3 1.76E-3 1.76E-3 1.76E-3 0.0 0.0 0.0 1488Schwarz i 1 1 1 2.00E-3 1.02E-2 1.30E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 1489Form 4ci 1 1 1 3.00E-3 3.00E-3 3.00E-3 3.33E-3 3.33E-3 3.33E-3 3.33E-3 0.0 0.0 0.0 1490Form A & 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-3 0.0 0.0 0.0 1491Denominat 1 1 1 9.99E-4 1.00E-3 1.00E-3 8.32E-4 8.34E-4 8.37E-4 8.37E-4 0.0 0.0 0.0 1492Pair Ener 1 1 1 0.0 2.50E-4 1.00E-3 7.87E-6 4.89E-4 8.78E-4 8.78E-4 0.0 0.0 0.0 1493 1494 The average no. of pstat calls per process was 1.30D+01 1495 with a timing overhead of 2.60D-06s 1496 1497 1498 Task times cpu: 0.1s wall: 0.1s 1499 Summary of allocated global arrays 1500----------------------------------- 1501 No active global arrays 1502 1503 1504 1505 GA Statistics for process 0 1506 ------------------------------ 1507 1508 create destroy get put acc scatter gather read&inc 1509calls: 677 677 1.17e+04 4828 2596 0 0 190 1510number of processes/call 1.58e+00 1.28e+00 1.13e+00 0.00e+00 0.00e+00 1511bytes total: 2.44e+07 7.33e+06 6.56e+06 0.00e+00 0.00e+00 1.52e+03 1512bytes remote: 9.06e+06 2.33e+06 4.26e+06 0.00e+00 0.00e+00 0.00e+00 1513Max memory consumed for GA by this process: 1512200 bytes 1514MA_summarize_allocated_blocks: starting scan ... 1515MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 1516MA usage statistics: 1517 1518 allocation statistics: 1519 heap stack 1520 ---- ----- 1521 current number of blocks 0 0 1522 maximum number of blocks 24 14 1523 current total bytes 0 0 1524 maximum total bytes 1590616 22510552 1525 maximum total K-bytes 1591 22511 1526 maximum total M-bytes 2 23 1527 1528 1529 NWChem Input Module 1530 ------------------- 1531 1532 1533 1534 1535 1536 CITATION 1537 -------- 1538 Please cite the following reference when publishing 1539 results obtained with NWChem: 1540 1541 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 1542 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 1543 E. Apra, T.L. Windus, W.A. de Jong 1544 "NWChem: a comprehensive and scalable open-source 1545 solution for large scale molecular simulations" 1546 Comput. Phys. Commun. 181, 1477 (2010) 1547 doi:10.1016/j.cpc.2010.04.018 1548 1549 AUTHORS & CONTRIBUTORS 1550 ---------------------- 1551 E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, 1552 M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, 1553 J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, 1554 R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, 1555 V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 1556 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 1557 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 1558 R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 1559 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 1560 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 1561 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 1562 X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, 1563 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. 1564 1565 Total times cpu: 1.0s wall: 1.2s 1566