1HP-MPI licensed for ISV application. 2All connections between all procs tested: SUCCESS 3 argument 1 = densmat_ccsd.nw 4 5 6 7============================== echo of input deck ============================== 8echo 9start n2 10 11permanent_dir . 12scratch_dir . 13 14geometry 15 n 0 0 0.53879155 16 n 0 0 -0.53879155 17symmetry c1 18end 19 20basis 21n library cc-pvdz 22end 23 24tce 25ccsd 26print high 27densmat ./n2.densmat 28end 29 30task tce energy 31================================================================================ 32 33 34 35 36 37 38 Northwest Computational Chemistry Package (NWChem) 6.0 39 ------------------------------------------------------ 40 41 42 Environmental Molecular Sciences Laboratory 43 Pacific Northwest National Laboratory 44 Richland, WA 99352 45 46 Copyright (c) 1994-2010 47 Pacific Northwest National Laboratory 48 Battelle Memorial Institute 49 50 NWChem is an open-source computational chemistry package 51 distributed under the terms of the 52 Educational Community License (ECL) 2.0 53 A copy of the license is included with this distribution 54 in the LICENSE.TXT file 55 56 ACKNOWLEDGMENT 57 -------------- 58 59 This software and its documentation were developed at the 60 EMSL at Pacific Northwest National Laboratory, a multiprogram 61 national laboratory, operated for the U.S. Department of Energy 62 by Battelle under Contract Number DE-AC05-76RL01830. Support 63 for this work was provided by the Department of Energy Office 64 of Biological and Environmental Research, Office of Basic 65 Energy Sciences, and the Office of Advanced Scientific Computing. 66 67 68 Job information 69 --------------- 70 71 hostname = cu0login1 72 program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem 73 date = Mon Nov 1 12:59:20 2010 74 75 compiled = Thu_Oct_28_07:10:53_2010 76 source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ 77 nwchem branch = 6.0 78 input = densmat_ccsd.nw 79 prefix = n2. 80 data base = ./n2.db 81 status = startup 82 nproc = 1 83 time left = -1s 84 85 86 87 Memory information 88 ------------------ 89 90 heap = 104857601 doubles = 800.0 Mbytes 91 stack = 104857601 doubles = 800.0 Mbytes 92 global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) 93 total = 419430402 doubles = 3200.0 Mbytes 94 verify = yes 95 hardfail = no 96 97 98 Directory information 99 --------------------- 100 101 0 permanent = . 102 0 scratch = . 103 104 105 106 107 NWChem Input Module 108 ------------------- 109 110 111 112 Scaling coordinates for geometry "geometry" by 1.889725989 113 (inverse scale = 0.529177249) 114 115 Turning off AUTOSYM since 116 SYMMETRY directive was detected! 117 118 119 ------ 120 auto-z 121 ------ 122 123 124 Geometry "geometry" -> "" 125 ------------------------- 126 127 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 128 129 No. Tag Charge X Y Z 130 ---- ---------------- ---------- -------------- -------------- -------------- 131 1 n 7.0000 0.00000000 0.00000000 0.53879155 132 2 n 7.0000 0.00000000 0.00000000 -0.53879155 133 134 Atomic Mass 135 ----------- 136 137 n 14.003070 138 139 140 Effective nuclear repulsion energy (a.u.) 24.0628172444 141 142 Nuclear Dipole moment (a.u.) 143 ---------------------------- 144 X Y Z 145 ---------------- ---------------- ---------------- 146 0.0000000000 0.0000000000 0.0000000000 147 148 149 150 Z-matrix (autoz) 151 -------- 152 153 Units are Angstrom for bonds and degrees for angles 154 155 Type Name I J K L M Value 156 ----------- -------- ----- ----- ----- ----- ----- ---------- 157 1 Stretch 1 2 1.07758 158 159 160 XYZ format geometry 161 ------------------- 162 2 163 geometry 164 n 0.00000000 0.00000000 0.53879155 165 n 0.00000000 0.00000000 -0.53879155 166 167 ============================================================================== 168 internuclear distances 169 ------------------------------------------------------------------------------ 170 center one | center two | atomic units | angstroms 171 ------------------------------------------------------------------------------ 172 2 n | 1 n | 2.03634 | 1.07758 173 ------------------------------------------------------------------------------ 174 number of included internuclear distances: 1 175 ============================================================================== 176 177 178 179 Basis "ao basis" -> "" (cartesian) 180 ----- 181 n (Nitrogen) 182 ------------ 183 Exponent Coefficients 184 -------------- --------------------------------------------------------- 185 1 S 9.04600000E+03 0.000700 186 1 S 1.35700000E+03 0.005389 187 1 S 3.09300000E+02 0.027406 188 1 S 8.77300000E+01 0.103207 189 1 S 2.85600000E+01 0.278723 190 1 S 1.02100000E+01 0.448540 191 1 S 3.83800000E+00 0.278238 192 1 S 7.46600000E-01 0.015440 193 194 2 S 9.04600000E+03 -0.000153 195 2 S 1.35700000E+03 -0.001208 196 2 S 3.09300000E+02 -0.005992 197 2 S 8.77300000E+01 -0.024544 198 2 S 2.85600000E+01 -0.067459 199 2 S 1.02100000E+01 -0.158078 200 2 S 3.83800000E+00 -0.121831 201 2 S 7.46600000E-01 0.549003 202 203 3 S 2.24800000E-01 1.000000 204 205 4 P 1.35500000E+01 0.039919 206 4 P 2.91700000E+00 0.217169 207 4 P 7.97300000E-01 0.510319 208 209 5 P 2.18500000E-01 1.000000 210 211 6 D 8.17000000E-01 1.000000 212 213 214 215 Summary of "ao basis" -> "" (cartesian) 216 ------------------------------------------------------------------------------ 217 Tag Description Shells Functions and Types 218 ---------------- ------------------------------ ------ --------------------- 219 n cc-pvdz 6 15 3s2p1d 220 221 222 NWChem SCF Module 223 ----------------- 224 225 226 227 ao basis = "ao basis" 228 functions = 30 229 atoms = 2 230 closed shells = 7 231 open shells = 0 232 charge = 0.00 233 wavefunction = RHF 234 input vectors = atomic 235 output vectors = ./n2.movecs 236 use symmetry = F 237 symmetry adapt = F 238 239 240 Summary of "ao basis" -> "ao basis" (cartesian) 241 ------------------------------------------------------------------------------ 242 Tag Description Shells Functions and Types 243 ---------------- ------------------------------ ------ --------------------- 244 n cc-pvdz 6 15 3s2p1d 245 246 247 248 Forming initial guess at 0.1s 249 250 251 Superposition of Atomic Density Guess 252 ------------------------------------- 253 254 Sum of atomic energies: -108.60004629 255 256 Non-variational initial energy 257 ------------------------------ 258 259 Total energy = -109.181382 260 1-e energy = -194.796865 261 2-e energy = 61.552665 262 HOMO = -0.422231 263 LUMO = 0.043667 264 265 266 Starting SCF solution at 0.3s 267 268 269 270 ---------------------------------------------- 271 Quadratically convergent ROHF 272 273 Convergence threshold : 1.000E-04 274 Maximum no. of iterations : 30 275 Final Fock-matrix accuracy: 1.000E-07 276 ---------------------------------------------- 277 278 279 #quartets = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% 280 281 282 Integral file = ./n2.aoints.0 283 Record size in doubles = 65536 No. of integs per rec = 43688 284 Max. records in memory = 5 Max. records in file = ****** 285 No. of bits per label = 8 No. of bits per value = 64 286 287 288 iter energy gnorm gmax time 289 ----- ------------------- --------- --------- -------- 290 1 -108.9448513411 4.18D-01 1.88D-01 0.4 291 2 -108.9554437067 1.00D-01 4.86D-02 0.4 292 3 -108.9561229787 1.58D-03 9.45D-04 0.4 293 4 -108.9561231167 6.08D-06 4.21D-06 0.4 294 295 296 Final RHF results 297 ------------------ 298 299 Total SCF energy = -108.956123116655 300 One-electron energy = -195.085335620909 301 Two-electron energy = 62.066395259825 302 Nuclear repulsion energy = 24.062817244429 303 304 Time for solution = 0.2s 305 306 307 Final eigenvalues 308 ----------------- 309 310 1 311 1 -15.6814 312 2 -15.6775 313 3 -1.4865 314 4 -0.7680 315 5 -0.6285 316 6 -0.6172 317 7 -0.6172 318 8 0.1860 319 9 0.1860 320 10 0.5990 321 11 0.7980 322 12 0.8659 323 13 0.8659 324 14 0.8823 325 15 1.0554 326 16 1.0554 327 17 1.1346 328 329 ROHF Final Molecular Orbital Analysis 330 ------------------------------------- 331 332 Vector 2 Occ=2.000000D+00 E=-1.567750D+01 333 MO Center= -1.2D-17, -6.0D-18, 1.1D-12, r^2= 3.1D-01 334 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 335 ----- ------------ --------------- ----- ------------ --------------- 336 1 0.708337 1 N s 16 -0.708337 2 N s 337 338 Vector 3 Occ=2.000000D+00 E=-1.486456D+00 339 MO Center= -9.6D-17, -1.7D-16, 8.0D-16, r^2= 4.3D-01 340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 341 ----- ------------ --------------- ----- ------------ --------------- 342 17 0.331384 2 N s 2 0.331384 1 N s 343 6 -0.222268 1 N pz 21 0.222268 2 N pz 344 3 0.183742 1 N s 18 0.183742 2 N s 345 346 Vector 4 Occ=2.000000D+00 E=-7.680312D-01 347 MO Center= 7.5D-16, 2.9D-16, -1.0D-14, r^2= 1.3D+00 348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 349 ----- ------------ --------------- ----- ------------ --------------- 350 18 0.434583 2 N s 3 -0.434583 1 N s 351 17 0.324062 2 N s 2 -0.324062 1 N s 352 21 -0.220831 2 N pz 6 -0.220831 1 N pz 353 354 Vector 5 Occ=2.000000D+00 E=-6.285062D-01 355 MO Center= 6.3D-15, -8.5D-16, 1.1D-14, r^2= 1.2D+00 356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 357 ----- ------------ --------------- ----- ------------ --------------- 358 6 0.453089 1 N pz 21 -0.453089 2 N pz 359 3 0.345356 1 N s 18 0.345356 2 N s 360 24 -0.209617 2 N pz 9 0.209617 1 N pz 361 362 Vector 6 Occ=2.000000D+00 E=-6.172011D-01 363 MO Center= -4.9D-15, 4.3D-15, -2.4D-15, r^2= 8.9D-01 364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 365 ----- ------------ --------------- ----- ------------ --------------- 366 19 0.321864 2 N px 4 0.321864 1 N px 367 20 -0.282372 2 N py 5 -0.282372 1 N py 368 22 0.189622 2 N px 7 0.189622 1 N px 369 23 -0.166357 2 N py 8 -0.166357 1 N py 370 371 Vector 7 Occ=2.000000D+00 E=-6.172011D-01 372 MO Center= -2.5D-15, -3.2D-15, -1.8D-15, r^2= 8.9D-01 373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 374 ----- ------------ --------------- ----- ------------ --------------- 375 20 0.321864 2 N py 5 0.321864 1 N py 376 4 0.282372 1 N px 19 0.282372 2 N px 377 23 0.189622 2 N py 8 0.189622 1 N py 378 22 0.166357 2 N px 7 0.166357 1 N px 379 380 Vector 8 Occ=0.000000D+00 E= 1.859870D-01 381 MO Center= -3.8D-16, 2.1D-16, 2.2D-15, r^2= 1.4D+00 382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 383 ----- ------------ --------------- ----- ------------ --------------- 384 7 0.578734 1 N px 22 -0.578734 2 N px 385 23 0.385310 2 N py 8 -0.385310 1 N py 386 19 -0.353956 2 N px 4 0.353956 1 N px 387 5 -0.235657 1 N py 20 0.235657 2 N py 388 389 Vector 9 Occ=0.000000D+00 E= 1.859870D-01 390 MO Center= -3.4D-16, -5.0D-16, 9.4D-16, r^2= 1.4D+00 391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 392 ----- ------------ --------------- ----- ------------ --------------- 393 23 0.578734 2 N py 8 -0.578734 1 N py 394 7 -0.385310 1 N px 22 0.385310 2 N px 395 5 -0.353956 1 N py 20 0.353956 2 N py 396 19 0.235657 2 N px 4 -0.235657 1 N px 397 398 Vector 10 Occ=0.000000D+00 E= 5.989657D-01 399 MO Center= 6.2D-18, -2.6D-17, 9.6D-14, r^2= 3.3D+00 400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 401 ----- ------------ --------------- ----- ------------ --------------- 402 3 4.049260 1 N s 18 -4.049260 2 N s 403 9 -2.679456 1 N pz 24 -2.679456 2 N pz 404 17 -0.176259 2 N s 2 0.176259 1 N s 405 406 Vector 11 Occ=0.000000D+00 E= 7.980336D-01 407 MO Center= 2.3D-15, -1.0D-15, -1.6D-13, r^2= 1.8D+00 408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 409 ----- ------------ --------------- ----- ------------ --------------- 410 24 0.871304 2 N pz 9 -0.871304 1 N pz 411 2 -0.522503 1 N s 17 -0.522503 2 N s 412 18 0.421146 2 N s 3 0.421146 1 N s 413 6 0.336772 1 N pz 21 -0.336772 2 N pz 414 1 -0.272862 1 N s 16 -0.272862 2 N s 415 416 Vector 12 Occ=0.000000D+00 E= 8.659339D-01 417 MO Center= 4.4D-16, -2.1D-15, 9.2D-15, r^2= 1.7D+00 418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 419 ----- ------------ --------------- ----- ------------ --------------- 420 5 0.620634 1 N py 20 0.620634 2 N py 421 8 -0.604593 1 N py 23 -0.604593 2 N py 422 14 -0.175695 1 N dyz 29 0.175695 2 N dyz 423 424 Vector 13 Occ=0.000000D+00 E= 8.659339D-01 425 MO Center= 1.4D-15, 2.7D-16, 3.7D-14, r^2= 1.7D+00 426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 427 ----- ------------ --------------- ----- ------------ --------------- 428 4 0.620634 1 N px 19 0.620634 2 N px 429 7 -0.604593 1 N px 22 -0.604593 2 N px 430 27 0.175695 2 N dxz 12 -0.175695 1 N dxz 431 432 Vector 14 Occ=0.000000D+00 E= 8.822551D-01 433 MO Center= -3.3D-15, 2.5D-15, 1.3D-13, r^2= 2.4D+00 434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 435 ----- ------------ --------------- ----- ------------ --------------- 436 3 1.079925 1 N s 18 1.079925 2 N s 437 2 -0.709332 1 N s 17 -0.709332 2 N s 438 24 -0.447009 2 N pz 9 0.447009 1 N pz 439 6 -0.408309 1 N pz 21 0.408309 2 N pz 440 1 -0.324251 1 N s 16 -0.324251 2 N s 441 442 Vector 15 Occ=0.000000D+00 E= 1.055369D+00 443 MO Center= 6.0D-16, 4.2D-16, -2.8D-14, r^2= 1.9D+00 444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 445 ----- ------------ --------------- ----- ------------ --------------- 446 22 0.959935 2 N px 7 -0.959935 1 N px 447 8 -0.669666 1 N py 23 0.669666 2 N py 448 19 -0.602099 2 N px 4 0.602099 1 N px 449 20 -0.420034 2 N py 5 0.420034 1 N py 450 451 Vector 16 Occ=0.000000D+00 E= 1.055369D+00 452 MO Center= 9.6D-17, -1.4D-16, -1.9D-14, r^2= 1.9D+00 453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 454 ----- ------------ --------------- ----- ------------ --------------- 455 23 0.959935 2 N py 8 -0.959935 1 N py 456 22 -0.669666 2 N px 7 0.669666 1 N px 457 20 -0.602099 2 N py 5 0.602099 1 N py 458 19 0.420034 2 N px 4 -0.420034 1 N px 459 460 Vector 17 Occ=0.000000D+00 E= 1.134646D+00 461 MO Center= -8.2D-16, 3.3D-16, -4.8D-14, r^2= 1.3D+00 462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 463 ----- ------------ --------------- ----- ------------ --------------- 464 3 2.202794 1 N s 18 -2.202794 2 N s 465 21 -0.660920 2 N pz 6 -0.660920 1 N pz 466 9 -0.461433 1 N pz 24 -0.461433 2 N pz 467 30 0.380757 2 N dzz 15 -0.380757 1 N dzz 468 17 0.375824 2 N s 2 -0.375824 1 N s 469 470 471 center of mass 472 -------------- 473 x = 0.00000000 y = 0.00000000 z = 0.00000000 474 475 moments of inertia (a.u.) 476 ------------------ 477 29.033037760134 0.000000000000 0.000000000000 478 0.000000000000 29.033037760134 0.000000000000 479 0.000000000000 0.000000000000 0.000000000000 480 481 Mulliken analysis of the total density 482 -------------------------------------- 483 484 Atom Charge Shell Charges 485 ----------- ------ ------------------------------------------------------- 486 1 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 487 2 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 488 489 Multipole analysis of the density wrt the origin 490 ------------------------------------------------ 491 492 L x y z total open nuclear 493 - - - - ----- ---- ------- 494 0 0 0 0 0.000000 0.000000 14.000000 495 496 1 1 0 0 0.000000 0.000000 0.000000 497 1 0 1 0 0.000000 0.000000 0.000000 498 1 0 0 1 0.000000 0.000000 0.000000 499 500 2 2 0 0 -7.496881 0.000000 0.000000 501 2 1 1 0 0.000000 0.000000 0.000000 502 2 1 0 1 0.000000 0.000000 0.000000 503 2 0 2 0 -7.496881 0.000000 0.000000 504 2 0 1 1 0.000000 0.000000 0.000000 505 2 0 0 2 -8.649493 0.000000 14.513336 506 507 508 Parallel integral file used 1 records with 0 large values 509 510 511 Read molecular orbitals from ./n2.movecs 512 513 514 Schwarz integral screening summary 515 ---------------------------------- 516 517 No. of atom pairs = 3 518 No. of shell pairs = 78 519 520 Atomic screening 521 522 value no. value no. value no. value no. 523 -------- ------ -------- ------ -------- ------ -------- ------ 524 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0 525 1.00D-10 0 1.00D-09 0 1.00D-08 0 1.00D-07 0 526 1.00D-06 0 1.00D-05 0 1.00D-04 0 1.00D-03 0 527 1.00D-02 0 1.00D-01 0 1.00D+00 3 1.00D+01 0 528 529 530 Shell screening 531 532 value no. value no. value no. value no. 533 -------- ------ -------- ------ -------- ------ -------- ------ 534 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0 535 1.00D-10 0 1.00D-09 0 1.00D-08 0 1.00D-07 0 536 1.00D-06 0 1.00D-05 0 1.00D-04 0 1.00D-03 1 537 1.00D-02 0 1.00D-01 27 1.00D+00 50 1.00D+01 0 538 539 540 NWChem Extensible Many-Electron Theory Module 541 --------------------------------------------- 542 543 ====================================================== 544 This portion of the program was automatically 545 generated by a Tensor Contraction Engine (TCE). 546 The development of this portion of the program 547 and TCE was supported by US Department of Energy, 548 Office of Science, Office of Basic Energy Science. 549 TCE is a product of Battelle and PNNL. 550 Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). 551 ====================================================== 552 553 General Information 554 ------------------- 555 Number of processors : 1 556 Wavefunction type : Restricted Hartree-Fock 557 No. of electrons : 14 558 Alpha electrons : 7 559 Beta electrons : 7 560 No. of orbitals : 60 561 Alpha orbitals : 30 562 Beta orbitals : 30 563 Alpha frozen cores : 0 564 Beta frozen cores : 0 565 Alpha frozen virtuals : 0 566 Beta frozen virtuals : 0 567 Spin multiplicity : singlet 568 Number of AO functions : 30 569 Number of AO shells : 12 570 Use of symmetry is : off 571 Symmetry adaption is : off 572 Schwarz screening : 0.10D-09 573 574 Correlation Information 575 ----------------------- 576 Calculation type : Coupled-cluster singles & doubles 577 Perturbative correction : none 578 Max iterations : 100 579 Residual threshold : 0.10D-06 580 T(0) DIIS level shift : 0.00D+00 581 L(0) DIIS level shift : 0.00D+00 582 T(1) DIIS level shift : 0.00D+00 583 L(1) DIIS level shift : 0.00D+00 584 T(R) DIIS level shift : 0.00D+00 585 T(I) DIIS level shift : 0.00D+00 586 CC-T/L Amplitude update : 5-th order DIIS 587 I/O scheme : Global Array Library 588 589 Memory Information 590 ------------------ 591 Available GA space size is 209714300 doubles 592 Available MA space size is 209713547 doubles 593 594 Maximum block size 76 doubles 595 596 tile_dim = 23 597 598 Block Spin Irrep Size Offset Alpha 599 ------------------------------------------------- 600 1 alpha a 7 doubles 0 1 601 2 beta a 7 doubles 7 1 602 3 alpha a 23 doubles 14 3 603 4 beta a 23 doubles 37 3 604 605 Global array virtual files algorithm will be used 606 607 Parallel file system coherency ......... OK 608 609 SCF dipole moments / hartree & Debye 610 ------------------------------------ 611 X 0.0000000 0.0000000 612 Y 0.0000000 0.0000000 613 Z 0.0000000 0.0000000 614 Total 0.0000000 0.0000000 615 ------------------------------------ 616 617 Cpu & wall time / sec 0.0 0.0 618 619 X axis ( a symmetry) 620 621 dipole file size = 900 622 dipole file name = ./n2.d1x 623 624 Y axis ( a symmetry) 625 626 dipole file size = 900 627 dipole file name = ./n2.d1y 628 629 Z axis ( a symmetry) 630 631 dipole file size = 900 632 dipole file name = ./n2.d1z 633 634 Setting fock-build task_bf : -1 635 maxquartet: 10000 636 maxeri : 129600 637 maxscr : 0 638 intacc : 0.0D+00 639 denscreen : T 640 dentol : 1.0D-06 641 642 0: nuse= 16( 15.6) avail= 276877Mb (out of 276877Mb) on . 643 644 #quartets = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% 645 646 647 Integral file = ./n2.aoints.0 648 Record size in doubles = 65536 No. of integs per rec = 43688 649 Max. records in memory = 5 Max. records in file = 526065 650 No. of bits per label = 8 No. of bits per value = 64 651 652 653 Fock matrix recomputed 654 1-e file size = 900 655 1-e file name = ./n2.f1 656 Cpu & wall time / sec 0.2 0.3 657 658 tce_ao2e: fast2e=1 659 half-transformed integrals in memory 660 661 2-e (intermediate) file size = 2140200 662 2-e (intermediate) file name = ./n2.v2i 663 Cpu & wall time / sec 1.0 1.0 664 665 tce_mo2e: fast2e=1 666 2-e integrals stored in memory 667 668 2-e file size = 1356121 669 2-e file name = ./n2.v2 670 Cpu & wall time / sec 0.2 0.2 671 do_pt = F 672 do_lam_pt = F 673 do_cr_pt = F 674 do_lcr_pt = F 675 do_2t_pt = F 676 T1-number-of-tasks 1 677 678 t1 file size = 161 679 t1 file name = ./n2.t1 680 t1 file handle = -998 681 T2-number-of-boxes 2 682 683 t2 file size = 51842 684 t2 file name = ./n2.t2 685 t2 file handle = -992 686 687 CCSD iterations 688 ----------------------------------------------------------------- 689 Iter Residuum Correlation Cpu Wall V2*C2 690 ----------------------------------------------------------------- 691 1 0.1545212495621 -0.3113644265730 0.2 0.2 0.0 692 2 0.0417703097727 -0.3051401663816 0.2 0.2 0.0 693 3 0.0152780478573 -0.3134841414514 0.2 0.2 0.0 694 4 0.0074069046487 -0.3137841754271 0.2 0.2 0.0 695 5 0.0036859159393 -0.3145246653096 0.2 0.2 0.0 696 MICROCYCLE DIIS UPDATE: 5 5 697 6 0.0006588513417 -0.3148717237609 0.2 0.2 0.0 698 7 0.0002210833388 -0.3149136406059 0.2 0.2 0.0 699 8 0.0001039815767 -0.3149138551845 0.2 0.2 0.0 700 9 0.0000527814215 -0.3149149290653 0.2 0.2 0.0 701 10 0.0000277933537 -0.3149159511800 0.2 0.2 0.0 702 MICROCYCLE DIIS UPDATE: 10 5 703 11 0.0000033504644 -0.3149176712877 0.2 0.2 0.0 704 12 0.0000011217496 -0.3149175034716 0.2 0.2 0.0 705 13 0.0000004519069 -0.3149176464252 0.2 0.2 0.0 706 14 0.0000002123784 -0.3149176537090 0.2 0.2 0.0 707 15 0.0000001000106 -0.3149176690610 0.2 0.2 0.0 708 MICROCYCLE DIIS UPDATE: 15 5 709 16 0.0000000179153 -0.3149176771894 0.2 0.2 0.0 710 ----------------------------------------------------------------- 711 Iterations converged 712 CCSD correlation energy / hartree = -0.314917677189428 713 CCSD total energy / hartree = -109.271040793844400 714 715 Singles contributions 716 717 Doubles contributions 718 719 CCSD Lambda iterations 720 --------------------------------------------- 721 Iter Residuum Cpu Wall 722 --------------------------------------------- 723 1 1.6042011181218 0.4 0.5 724 2 0.0425943249093 0.4 0.5 725 3 0.0026849927433 0.4 0.5 726 4 0.0004232720730 0.5 0.5 727 5 0.0000728675359 0.4 0.5 728 MICROCYCLE DIIS UPDATE: 5 5 729 6 0.0000091591094 0.4 0.5 730 7 0.0000012643201 0.4 0.5 731 8 0.0000002943174 0.4 0.5 732 9 0.0000000839443 0.4 0.4 733 --------------------------------------------- 734 Iterations converged 735 736 Singles contributions 737 738 Doubles contributions 739 740 CCSD dipole moments / hartree & Debye 741 ------------------------------------ 742 X 0.0000000 0.0000000 743 Y 0.0000000 0.0000000 744 Z 0.0000000 0.0000000 745 Total 0.0000000 0.0000000 746 ------------------------------------ 747 =================================== 748 Debug information of density matrix 749 =================================== 750 1 1 2.0060779890806190 751 1 2 -0.0010076025583050 752 1 3 -0.0138308937601265 753 1 6 -0.0130493887683618 754 1 9 -0.0041730890436474 755 1 10 -0.0046868085110545 756 1 13 -0.0046868085110544 757 1 15 -0.0011067930971494 758 1 16 -0.0017336933512293 759 1 17 -0.0109639523052491 760 1 18 -0.0138463736303882 761 1 21 0.0077929009991196 762 1 24 0.0052659497011206 763 1 25 -0.0000983887089884 764 1 28 -0.0000983887089884 765 1 30 -0.0012165914864515 766 2 1 -0.0010076025583050 767 2 2 0.4487269028933034 768 2 3 0.4726917747015042 769 2 6 0.0729411297210721 770 2 9 0.0898900416248866 771 2 10 -0.0042416408909995 772 2 13 -0.0042416408909993 773 2 15 -0.0015102029951194 774 2 16 -0.0109639523052565 775 2 17 0.0263658441086157 776 2 18 -0.0954184946673088 777 2 21 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1018 25 1 -0.0000983887089884 1019 25 2 -0.0093288501527193 1020 25 3 -0.0049440986560170 1021 25 6 0.0067192183023041 1022 25 9 0.0014496252195434 1023 25 10 0.0002441128384639 1024 25 13 0.0002441128384639 1025 25 15 -0.0006746715218119 1026 25 16 -0.0046868085110566 1027 25 17 -0.0042416408909910 1028 25 18 0.0019314538129723 1029 25 21 -0.0100512209026311 1030 25 24 -0.0032059893162768 1031 25 25 0.0003154166348315 1032 25 28 0.0003154166348315 1033 25 30 -0.0010231750211265 1034 27 4 0.0637768794228637 1035 27 7 0.0345384699424299 1036 27 12 -0.0105342274131347 1037 27 19 0.0637768794228640 1038 27 22 0.0345384699424305 1039 27 27 0.0105342274131347 1040 28 1 -0.0000983887089884 1041 28 2 -0.0093288501527193 1042 28 3 -0.0049440986560171 1043 28 6 0.0067192183023039 1044 28 9 0.0014496252195432 1045 28 10 0.0002441128384639 1046 28 13 0.0002441128384639 1047 28 15 -0.0006746715218119 1048 28 16 -0.0046868085110566 1049 28 17 -0.0042416408909914 1050 28 18 0.0019314538129716 1051 28 21 -0.0100512209026306 1052 28 24 -0.0032059893162765 1053 28 25 0.0003154166348315 1054 28 28 0.0003154166348315 1055 28 30 -0.0010231750211264 1056 29 5 0.0637768794228641 1057 29 8 0.0345384699424297 1058 29 14 -0.0105342274131346 1059 29 20 0.0637768794228634 1060 29 23 0.0345384699424304 1061 29 29 0.0105342274131347 1062 30 1 -0.0012165914864515 1063 30 2 0.0266739725720664 1064 30 3 0.0077768206684997 1065 30 6 -0.0303480507537622 1066 30 9 -0.0097419667860533 1067 30 10 -0.0006746715218135 1068 30 13 -0.0006746715218134 1069 30 15 0.0024488888166837 1070 30 16 -0.0011067930971467 1071 30 17 -0.0015102029951134 1072 30 18 -0.0301123778597028 1073 30 21 0.0489221761103123 1074 30 24 0.0194863670861325 1075 30 25 -0.0010231750211265 1076 30 28 -0.0010231750211264 1077 30 30 0.0042344602083175 1078 =================================== 1079 End of debug information 1080 =================================== 1081 1082 Parallel integral file used 1 records with 0 large values 1083 1084 1085 Task times cpu: 8.8s wall: 9.3s 1086 1087 1088 NWChem Input Module 1089 ------------------- 1090 1091 1092 Summary of allocated global arrays 1093----------------------------------- 1094 No active global arrays 1095 1096 1097 1098 GA Statistics for process 0 1099 ------------------------------ 1100 1101 create destroy get put acc scatter gather read&inc 1102calls: 1113 1113 2.18e+04 5068 6732 0 0 0 1103number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 1104bytes total: 1.85e+09 7.69e+07 5.49e+08 0.00e+00 0.00e+00 0.00e+00 1105bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1106Max memory consumed for GA by this process: 28006568 bytes 1107 1108MA_summarize_allocated_blocks: starting scan ... 1109MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 1110MA usage statistics: 1111 1112 allocation statistics: 1113 heap stack 1114 ---- ----- 1115 current number of blocks 0 0 1116 maximum number of blocks 17 39 1117 current total bytes 0 0 1118 maximum total bytes 2633288 22509576 1119 maximum total K-bytes 2634 22510 1120 maximum total M-bytes 3 23 1121 1122 1123 CITATION 1124 -------- 1125 Please cite the following reference when publishing 1126 results obtained with NWChem: 1127 1128 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 1129 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 1130 E. Apra, T.L. Windus, W.A. de Jong 1131 "NWChem: a comprehensive and scalable open-source 1132 solution for large scale molecular simulations" 1133 Comput. Phys. Commun. 181, 1477 (2010) 1134 doi:10.1016/j.cpc.2010.04.018 1135 1136 AUTHORS & CONTRIBUTORS 1137 ---------------------- 1138 E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, 1139 M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, 1140 J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, 1141 R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, 1142 V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 1143 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 1144 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 1145 R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 1146 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 1147 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 1148 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 1149 X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, 1150 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. 1151 1152 Total times cpu: 8.8s wall: 9.5s 1153