1 argument 1 = h10_2.4.nw 2 3 4 5============================== echo of input deck ============================== 6start h10_2.4 7 8#permanent_dir /dtemp/emsls50086 9 10echo 11 12geometry units bohr 13symmetry c1 14H 0.0 0.0 0.0 15H 2.4 0.0 0.0 16H 4.8 0.0 0.0 17H 7.2 0.0 0.0 18H 9.6 0.0 0.0 19H 12.0 0.0 0.0 20H 14.4 0.0 0.0 21H 16.8 0.0 0.0 22H 19.2 0.0 0.0 23H 21.6 0.0 0.0 24end 25 26basis 27 * library sto-6g 28end 29 30scf 31thresh 1.0e-10 32tol2e 1.0e-10 33singlet 34rhf 35end 36 37tce 38ccsd 39thresh 1.0e-6 40maxiter 1000 41tilesize 1 422eorb 432emet 13 44end 45 46set tce:print_integrals T 47set tce:qorb 10 48set tce:qela 5 49set tce:qelb 5 50 51task tce energy 52 53 54 55================================================================================ 56 57 58 59 60 61 62 Northwest Computational Chemistry Package (NWChem) 6.8 63 ------------------------------------------------------ 64 65 66 Environmental Molecular Sciences Laboratory 67 Pacific Northwest National Laboratory 68 Richland, WA 99352 69 70 Copyright (c) 1994-2018 71 Pacific Northwest National Laboratory 72 Battelle Memorial Institute 73 74 NWChem is an open-source computational chemistry package 75 distributed under the terms of the 76 Educational Community License (ECL) 2.0 77 A copy of the license is included with this distribution 78 in the LICENSE.TXT file 79 80 ACKNOWLEDGMENT 81 -------------- 82 83 This software and its documentation were developed at the 84 EMSL at Pacific Northwest National Laboratory, a multiprogram 85 national laboratory, operated for the U.S. Department of Energy 86 by Battelle under Contract Number DE-AC05-76RL01830. Support 87 for this work was provided by the Department of Energy Office 88 of Biological and Environmental Research, Office of Basic 89 Energy Sciences, and the Office of Advanced Scientific Computing. 90 91 92 Job information 93 --------------- 94 95 hostname = WE33103 96 program = ../../../bin/MACX64/nwchem 97 date = Mon Dec 3 14:49:39 2018 98 99 compiled = Mon_Dec_03_14:40:38_2018 100 source = /Users/sriram/code/nwchem 101 nwchem branch = Development 102 nwchem revision = nwchem_on_git-704-g72889b618 103 ga revision = 5.6.5 104 use scalapack = F 105 input = h10_2.4.nw 106 prefix = h10_2.4. 107 data base = ./h10_2.4.db 108 status = startup 109 nproc = 1 110 time left = -1s 111 112 113 114 Memory information 115 ------------------ 116 117 heap = 13107196 doubles = 100.0 Mbytes 118 stack = 13107201 doubles = 100.0 Mbytes 119 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 120 total = 52428797 doubles = 400.0 Mbytes 121 verify = yes 122 hardfail = no 123 124 125 Directory information 126 --------------------- 127 128 0 permanent = . 129 0 scratch = . 130 131 132 133 134 NWChem Input Module 135 ------------------- 136 137 138 Turning off AUTOSYM since 139 SYMMETRY directive was detected! 140 141 142 ------ 143 auto-z 144 ------ 145 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 146 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 147 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 148 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 149 Looking for out-of-plane bends 150 autoz: insufficient variables 9 24 151 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 152 Looking for out-of-plane bends 153 autoz: insufficient variables 9 24 154 155 AUTOZ failed to generate good internal coordinates. 156 Cartesian coordinates will be used in optimizations. 157 158 159 160 Geometry "geometry" -> "" 161 ------------------------- 162 163 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 164 165 No. Tag Charge X Y Z 166 ---- ---------------- ---------- -------------- -------------- -------------- 167 1 H 1.0000 -10.80000000 0.00000000 0.00000000 168 2 H 1.0000 -8.40000000 0.00000000 0.00000000 169 3 H 1.0000 -6.00000000 0.00000000 0.00000000 170 4 H 1.0000 -3.60000000 0.00000000 0.00000000 171 5 H 1.0000 -1.20000000 0.00000000 0.00000000 172 6 H 1.0000 1.20000000 0.00000000 0.00000000 173 7 H 1.0000 3.60000000 0.00000000 0.00000000 174 8 H 1.0000 6.00000000 0.00000000 0.00000000 175 9 H 1.0000 8.40000000 0.00000000 0.00000000 176 10 H 1.0000 10.80000000 0.00000000 0.00000000 177 178 Atomic Mass 179 ----------- 180 181 H 1.007825 182 183 184 Effective nuclear repulsion energy (a.u.) 8.0373677249 185 186 Nuclear Dipole moment (a.u.) 187 ---------------------------- 188 X Y Z 189 ---------------- ---------------- ---------------- 190 0.0000000000 0.0000000000 0.0000000000 191 192 193 XYZ format geometry 194 ------------------- 195 10 196 geometry 197 H -5.71511429 0.00000000 0.00000000 198 H -4.44508889 0.00000000 0.00000000 199 H -3.17506349 0.00000000 0.00000000 200 H -1.90503810 0.00000000 0.00000000 201 H -0.63501270 0.00000000 0.00000000 202 H 0.63501270 0.00000000 0.00000000 203 H 1.90503810 0.00000000 0.00000000 204 H 3.17506349 0.00000000 0.00000000 205 H 4.44508889 0.00000000 0.00000000 206 H 5.71511429 0.00000000 0.00000000 207 208 209 210 Summary of "ao basis" -> "" (cartesian) 211 ------------------------------------------------------------------------------ 212 Tag Description Shells Functions and Types 213 ---------------- ------------------------------ ------ --------------------- 214 * sto-6g on all atoms 215 216 217 Basis "ao basis" -> "ao basis" (cartesian) 218 ----- 219 H (Hydrogen) 220 ------------ 221 Exponent Coefficients 222 -------------- --------------------------------------------------------- 223 1 S 3.55232212E+01 0.009164 224 1 S 6.51314373E+00 0.049361 225 1 S 1.82214290E+00 0.168538 226 1 S 6.25955266E-01 0.370563 227 1 S 2.43076747E-01 0.416492 228 1 S 1.00112428E-01 0.130334 229 230 231 232 Summary of "ao basis" -> "ao basis" (cartesian) 233 ------------------------------------------------------------------------------ 234 Tag Description Shells Functions and Types 235 ---------------- ------------------------------ ------ --------------------- 236 H sto-6g 1 1 1s 237 238 239 NWChem SCF Module 240 ----------------- 241 242 243 244 ao basis = "ao basis" 245 functions = 10 246 atoms = 10 247 closed shells = 5 248 open shells = 0 249 charge = 0.00 250 wavefunction = RHF 251 input vectors = atomic 252 output vectors = ./h10_2.4.movecs 253 use symmetry = F 254 symmetry adapt = F 255 256 257 Summary of "ao basis" -> "ao basis" (cartesian) 258 ------------------------------------------------------------------------------ 259 Tag Description Shells Functions and Types 260 ---------------- ------------------------------ ------ --------------------- 261 H sto-6g 1 1 1s 262 263 264 265 Forming initial guess at 0.0s 266 267 268 Superposition of Atomic Density Guess 269 ------------------------------------- 270 271 Sum of atomic energies: -4.71039054 272 273 Non-variational initial energy 274 ------------------------------ 275 276 Total energy = -3.193970 277 1-e energy = -20.707381 278 2-e energy = 9.476043 279 HOMO = -0.134562 280 LUMO = 0.003666 281 282 283 Starting SCF solution at 0.1s 284 285 286 287 ---------------------------------------------- 288 Quadratically convergent ROHF 289 290 Convergence threshold : 1.000E-10 291 Maximum no. of iterations : 30 292 Final Fock-matrix accuracy: 1.000E-10 293 ---------------------------------------------- 294 295 296 #quartets = 1.237D+03 #integrals = 1.225D+03 #direct = 0.0% #cached =100.0% 297 298 299 Integral file = ./h10_2.4.aoints.0 300 Record size in doubles = 65536 No. of integs per rec = 43688 301 Max. records in memory = 2 Max. records in file = 261790 302 No. of bits per label = 8 No. of bits per value = 64 303 304 305 iter energy gnorm gmax time 306 ----- ------------------- --------- --------- -------- 307 1 -4.9400716689 1.92D-01 1.31D-01 0.2 308 2 -4.9549876457 6.93D-02 3.91D-02 0.3 309 3 -4.9560532764 2.98D-03 2.21D-03 0.3 310 4 -4.9560564045 5.00D-06 2.21D-06 0.3 311 5 -4.9560564045 4.16D-12 2.93D-12 0.3 312 313 314 Final RHF results 315 ------------------ 316 317 Total SCF energy = -4.956056404461 318 One-electron energy = -21.669817044131 319 Two-electron energy = 8.676392914802 320 Nuclear repulsion energy = 8.037367724868 321 322 Time for solution = 0.1s 323 324 325 Final eigenvalues 326 ----------------- 327 328 1 329 1 -0.5580 330 2 -0.5201 331 3 -0.4569 332 4 -0.3675 333 5 -0.2560 334 6 0.0746 335 7 0.2294 336 8 0.3941 337 9 0.5477 338 10 0.6619 339 340 ROHF Final Molecular Orbital Analysis 341 ------------------------------------- 342 343 Vector 1 Occ=2.000000D+00 E=-5.580300D-01 344 MO Center= 8.1D-13, 0.0D+00, 0.0D+00, r^2= 6.8D+00 345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 346 ----- ------------ --------------- ----- ------------ --------------- 347 5 0.320335 5 H s 6 0.320335 6 H s 348 4 0.289954 4 H s 7 0.289954 7 H s 349 3 0.245254 3 H s 8 0.245254 8 H s 350 2 0.163703 2 H s 9 0.163703 9 H s 351 352 Vector 2 Occ=2.000000D+00 E=-5.201041D-01 353 MO Center= 2.3D-12, 0.0D+00, 0.0D+00, r^2= 1.4D+01 354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 355 ----- ------------ --------------- ----- ------------ --------------- 356 3 0.324612 3 H s 8 -0.324612 8 H s 357 2 0.293972 2 H s 9 -0.293972 9 H s 358 4 0.262960 4 H s 7 -0.262960 7 H s 359 1 0.194382 1 H s 10 -0.194382 10 H s 360 361 Vector 3 Occ=2.000000D+00 E=-4.568754D-01 362 MO Center= -1.5D-12, 0.0D+00, 0.0D+00, r^2= 1.7D+01 363 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 364 ----- ------------ --------------- ----- ------------ --------------- 365 2 0.351758 2 H s 9 0.351758 9 H s 366 5 -0.326301 5 H s 6 -0.326301 6 H s 367 1 0.290895 1 H s 10 0.290895 10 H s 368 3 0.157563 3 H s 8 0.157563 8 H s 369 370 Vector 4 Occ=2.000000D+00 E=-3.674936D-01 371 MO Center= -2.3D-13, 0.0D+00, 0.0D+00, r^2= 1.8D+01 372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 373 ----- ------------ --------------- ----- ------------ --------------- 374 1 0.364403 1 H s 10 -0.364403 10 H s 375 4 -0.358827 4 H s 7 0.358827 7 H s 376 2 0.304332 2 H s 9 -0.304332 9 H s 377 3 -0.173824 3 H s 8 0.173824 8 H s 378 5 -0.150226 5 H s 6 0.150226 6 H s 379 380 Vector 5 Occ=2.000000D+00 E=-2.560126D-01 381 MO Center= -2.0D-12, 0.0D+00, 0.0D+00, r^2= 1.4D+01 382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 383 ----- ------------ --------------- ----- ------------ --------------- 384 3 0.384994 3 H s 8 0.384994 8 H s 385 5 -0.356172 5 H s 6 -0.356172 6 H s 386 1 -0.346552 1 H s 10 -0.346552 10 H s 387 4 0.274282 4 H s 7 0.274282 7 H s 388 2 -0.157225 2 H s 9 -0.157225 9 H s 389 390 Vector 6 Occ=0.000000D+00 E= 7.459391D-02 391 MO Center= 1.6D-12, 0.0D+00, 0.0D+00, r^2= 1.4D+01 392 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 393 ----- ------------ --------------- ----- ------------ --------------- 394 3 -0.433596 3 H s 8 0.433596 8 H s 395 1 0.400911 1 H s 10 -0.400911 10 H s 396 5 0.390674 5 H s 6 -0.390674 6 H s 397 4 0.288019 4 H s 7 -0.288019 7 H s 398 399 Vector 7 Occ=0.000000D+00 E= 2.294456D-01 400 MO Center= 1.5D-13, 0.0D+00, 0.0D+00, r^2= 1.8D+01 401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 402 ----- ------------ --------------- ----- ------------ --------------- 403 4 0.504577 4 H s 7 0.504577 7 H s 404 1 0.488634 1 H s 10 0.488634 10 H s 405 2 -0.394317 2 H s 9 -0.394317 9 H s 406 5 -0.239652 5 H s 6 -0.239652 6 H s 407 3 -0.206151 3 H s 8 -0.206151 8 H s 408 409 Vector 8 Occ=0.000000D+00 E= 3.941154D-01 410 MO Center= 1.0D-12, 0.0D+00, 0.0D+00, r^2= 1.7D+01 411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 412 ----- ------------ --------------- ----- ------------ --------------- 413 2 0.574872 2 H s 9 -0.574872 9 H s 414 5 0.531259 5 H s 6 -0.531259 6 H s 415 1 -0.455965 1 H s 10 0.455965 10 H s 416 3 -0.286560 3 H s 8 0.286560 8 H s 417 4 -0.152263 4 H s 7 0.152263 7 H s 418 419 Vector 9 Occ=0.000000D+00 E= 5.477468D-01 420 MO Center= 6.7D-13, 0.0D+00, 0.0D+00, r^2= 1.5D+01 421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 422 ----- ------------ --------------- ----- ------------ --------------- 423 3 -0.624822 3 H s 8 -0.624822 8 H s 424 2 0.575162 2 H s 9 0.575162 9 H s 425 4 0.484450 4 H s 7 0.484450 7 H s 426 1 -0.351087 1 H s 10 -0.351087 10 H s 427 5 -0.171008 5 H s 6 -0.171008 6 H s 428 429 Vector 10 Occ=0.000000D+00 E= 6.618602D-01 430 MO Center= -2.9D-12, 0.0D+00, 0.0D+00, r^2= 7.1D+00 431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 432 ----- ------------ --------------- ----- ------------ --------------- 433 5 -0.669046 5 H s 6 0.669046 6 H s 434 4 0.613277 4 H s 7 -0.613277 7 H s 435 3 -0.511549 3 H s 8 0.511549 8 H s 436 2 0.361279 2 H s 9 -0.361279 9 H s 437 1 -0.191516 1 H s 10 0.191516 10 H s 438 439 440 center of mass 441 -------------- 442 x = 0.00000000 y = 0.00000000 z = 0.00000000 443 444 moments of inertia (a.u.) 445 ------------------ 446 0.000000000000 0.000000000000 0.000000000000 447 0.000000000000 478.918440000000 0.000000000000 448 0.000000000000 0.000000000000 478.918440000000 449 450 Mulliken analysis of the total density 451 -------------------------------------- 452 453 Atom Charge Shell Charges 454 ----------- ------ ------------------------------------------------------- 455 1 H 1 1.00 1.00 456 2 H 1 1.00 1.00 457 3 H 1 1.00 1.00 458 4 H 1 1.00 1.00 459 5 H 1 1.00 1.00 460 6 H 1 1.00 1.00 461 7 H 1 1.00 1.00 462 8 H 1 1.00 1.00 463 9 H 1 1.00 1.00 464 10 H 1 1.00 1.00 465 466 Multipole analysis of the density wrt the origin 467 ------------------------------------------------ 468 469 L x y z total open nuclear 470 - - - - ----- ---- ------- 471 0 0 0 0 -0.000000 0.000000 10.000000 472 473 1 1 0 0 0.000000 0.000000 0.000000 474 1 0 1 0 0.000000 0.000000 0.000000 475 1 0 0 1 0.000000 0.000000 0.000000 476 477 2 2 0 0 -4.602162 0.000000 475.200000 478 2 1 1 0 0.000000 0.000000 0.000000 479 2 1 0 1 0.000000 0.000000 0.000000 480 2 0 2 0 -7.048666 0.000000 0.000000 481 2 0 1 1 0.000000 0.000000 0.000000 482 2 0 0 2 -7.048666 0.000000 0.000000 483 484 485 Parallel integral file used 1 records with 0 large values 486 487 ------------------------------------ 488 Number of active orbitals 10 489 Number of active alpha electrons 5 490 Number of active beta electrons 5 491 ------------------------------------ 492 NWChem Extensible Many-Electron Theory Module 493 --------------------------------------------- 494 495 ====================================================== 496 This portion of the program was automatically 497 generated by a Tensor Contraction Engine (TCE). 498 The development of this portion of the program 499 and TCE was supported by US Department of Energy, 500 Office of Science, Office of Basic Energy Science. 501 TCE is a product of Battelle and PNNL. 502 Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). 503 ====================================================== 504 505 General Information 506 ------------------- 507 Number of processors : 1 508 Wavefunction type : Restricted Hartree-Fock 509 No. of electrons : 10 510 Alpha electrons : 5 511 Beta electrons : 5 512 No. of orbitals : 20 513 Alpha orbitals : 10 514 Beta orbitals : 10 515 Alpha frozen cores : 0 516 Beta frozen cores : 0 517 Alpha frozen virtuals : 0 518 Beta frozen virtuals : 0 519 Spin multiplicity : singlet 520 Number of AO functions : 10 521 Number of AO shells : 10 522 Use of symmetry is : off 523 Symmetry adaption is : off 524 Schwarz screening : 0.10D-09 525 526 Correlation Information 527 ----------------------- 528 Calculation type : Coupled-cluster singles & doubles 529 Perturbative correction : none 530 Max iterations : 1000 531 Residual threshold : 0.10D-05 532 T(0) DIIS level shift : 0.00D+00 533 L(0) DIIS level shift : 0.00D+00 534 T(1) DIIS level shift : 0.00D+00 535 L(1) DIIS level shift : 0.00D+00 536 T(R) DIIS level shift : 0.00D+00 537 T(I) DIIS level shift : 0.00D+00 538 CC-T/L Amplitude update : 5-th order DIIS 539 I/O scheme : Global Array Library 540 L-threshold : 0.10D-05 541 EOM-threshold : 0.10D-05 542 no EOMCCSD initial starts read in 543 hftype RHF 544 TCE RESTART OPTIONS 545 READ_INT: F 546 WRITE_INT: F 547 READ_TA: F 548 WRITE_TA: F 549 READ_XA: F 550 WRITE_XA: F 551 READ_IN3: F 552 WRITE_IN3: F 553 SLICE: F 554 D4D5: F 555 556 Memory Information 557 ------------------ 558 Available GA space size is 26214300 doubles 559 Available MA space size is 26212972 doubles 560 561 Maximum block size supplied by input 562 Maximum block size 1 doubles 563 564 tile_dim = 1 565 566 Block Spin Irrep Size Offset Alpha 567 ------------------------------------------------- 568 1 alpha a 1 doubles 0 1 569 2 alpha a 1 doubles 1 2 570 3 alpha a 1 doubles 2 3 571 4 alpha a 1 doubles 3 4 572 5 alpha a 1 doubles 4 5 573 6 beta a 1 doubles 5 1 574 7 beta a 1 doubles 6 2 575 8 beta a 1 doubles 7 3 576 9 beta a 1 doubles 8 4 577 10 beta a 1 doubles 9 5 578 11 alpha a 1 doubles 10 11 579 12 alpha a 1 doubles 11 12 580 13 alpha a 1 doubles 12 13 581 14 alpha a 1 doubles 13 14 582 15 alpha a 1 doubles 14 15 583 16 beta a 1 doubles 15 11 584 17 beta a 1 doubles 16 12 585 18 beta a 1 doubles 17 13 586 19 beta a 1 doubles 18 14 587 20 beta a 1 doubles 19 15 588 589 Global array virtual files algorithm will be used 590 591 Parallel file system coherency ......... OK 592 593 #quartets = 1.237D+03 #integrals = 1.225D+03 #direct = 0.0% #cached =100.0% 594 595 596 Integral file = ./h10_2.4.aoints.0 597 Record size in doubles = 65536 No. of integs per rec = 43688 598 Max. records in memory = 2 Max. records in file = 261790 599 No. of bits per label = 8 No. of bits per value = 64 600 601 602 Fock matrix recomputed 603 1-e file size = 100 604 1-e file name = ./h10_2.4.f1 605 Cpu & wall time / sec 0.1 0.1 606 4-electron integrals stored in orbital form 607 608 v2 file size = 1540 609 4-index algorithm nr. 13 is used 610 imaxsize = 30 611 imaxsize ichop = 0 612 begin_one_electron_integrals 613 1 1 -2.3654044892 614 3 1 0.1145288900 615 5 1 -0.0383909144 616 7 1 0.0255387843 617 9 1 -0.0212112601 618 2 2 -2.2270323564 619 4 2 0.1644938325 620 6 2 0.0552201951 621 8 2 -0.0539393708 622 10 2 -0.0092639675 623 1 3 0.1145288900 624 3 3 -2.1348861774 625 5 3 -0.1766616734 626 7 3 0.1089458227 627 9 3 -0.0323680775 628 2 4 0.1644938325 629 4 4 -2.0538809348 630 6 4 0.1856275941 631 8 4 -0.0785321396 632 10 4 -0.0207199379 633 1 5 -0.0383909144 634 3 5 -0.1766616734 635 5 5 -2.0537045642 636 7 5 -0.1508020866 637 9 5 0.0485272653 638 2 6 0.0552201951 639 4 6 0.1856275941 640 6 6 -1.9690745836 641 8 6 -0.1722229061 642 10 6 -0.0401854560 643 1 7 0.0255387843 644 3 7 0.1089458227 645 5 7 -0.1508020866 646 7 7 -1.7967256095 647 9 7 -0.1692144770 648 2 8 -0.0539393708 649 4 8 -0.0785321396 650 6 8 -0.1722229061 651 8 8 -1.7067688268 652 10 8 0.1220125974 653 1 9 -0.0212112601 654 3 9 -0.0323680775 655 5 9 0.0485272653 656 7 9 -0.1692144770 657 9 9 -1.6487806996 658 2 10 -0.0092639675 659 4 10 -0.0207199379 660 6 10 -0.0401854560 661 8 10 0.1220125974 662 10 10 -1.6873094788 663 end_one_electron_integrals 664 begin_two_electron_integrals 665 1 1 1 1 0.2892413602 666 2 1 2 1 0.1111066884 667 3 1 1 1 -0.0602732473 668 3 1 3 1 0.0827476317 669 3 1 2 2 0.0244438007 670 4 1 2 1 -0.0441599483 671 4 1 4 1 0.0634165454 672 4 1 3 2 0.0213475352 673 5 1 1 1 -0.0008743880 674 5 1 3 1 0.0358251038 675 5 1 5 1 0.0643490044 676 5 1 2 2 0.0360163368 677 5 1 4 2 -0.0287834320 678 5 1 3 3 -0.0269225233 679 5 1 4 4 0.0078611038 680 6 1 2 1 0.0030504782 681 6 1 4 1 -0.0274741615 682 6 1 6 1 0.0558561743 683 6 1 3 2 -0.0278267647 684 6 1 5 2 -0.0142759206 685 6 1 4 3 0.0168005205 686 6 1 5 4 0.0025749204 687 7 1 1 1 0.0009815076 688 7 1 3 1 -0.0046358807 689 7 1 5 1 0.0195558660 690 7 1 7 1 0.0378996048 691 7 1 2 2 -0.0040608134 692 7 1 4 2 -0.0212235716 693 7 1 6 2 0.0250753257 694 7 1 3 3 -0.0211565364 695 7 1 5 3 -0.0150695953 696 7 1 4 4 0.0154647352 697 7 1 6 4 -0.0050467295 698 7 1 5 5 -0.0023293677 699 7 1 6 6 -0.0021942976 700 8 1 2 1 0.0028986537 701 8 1 4 1 0.0000144254 702 8 1 6 1 0.0218223583 703 8 1 8 1 0.0358412052 704 8 1 3 2 0.0010075231 705 8 1 5 2 -0.0178699371 706 8 1 7 2 -0.0135473759 707 8 1 4 3 0.0181956277 708 8 1 6 3 -0.0217426899 709 8 1 5 4 0.0142376583 710 8 1 7 4 -0.0066651769 711 8 1 6 5 -0.0049408366 712 8 1 7 6 -0.0113273366 713 9 1 1 1 0.0020843050 714 9 1 3 1 -0.0008737935 715 9 1 5 1 0.0012739472 716 9 1 7 1 0.0187381777 717 9 1 9 1 0.0331800946 718 9 1 2 2 0.0007000380 719 9 1 4 2 0.0000776136 720 9 1 6 2 0.0190060381 721 9 1 8 2 0.0141087267 722 9 1 3 3 0.0007553045 723 9 1 5 3 -0.0157402527 724 9 1 7 3 -0.0125516467 725 9 1 4 4 0.0153012430 726 9 1 6 4 -0.0202260341 727 9 1 8 4 0.0111761340 728 9 1 5 5 -0.0124198210 729 9 1 7 5 0.0184295095 730 9 1 6 6 -0.0098602237 731 9 1 8 6 -0.0139993800 732 9 1 7 7 0.0142293453 733 9 1 8 8 0.0009644891 734 10 1 2 1 -0.0009401467 735 10 1 4 1 -0.0002032763 736 10 1 6 1 -0.0005375712 737 10 1 8 1 -0.0169289602 738 10 1 10 1 0.0465945883 739 10 1 3 2 -0.0005035164 740 10 1 5 2 0.0010590751 741 10 1 7 2 0.0166810198 742 10 1 9 2 0.0288295019 743 10 1 4 3 0.0003825502 744 10 1 6 3 0.0169261212 745 10 1 8 3 0.0273844648 746 10 1 5 4 -0.0132358005 747 10 1 7 4 -0.0251940194 748 10 1 9 4 -0.0158877785 749 10 1 6 5 0.0329876212 750 10 1 8 5 0.0161666276 751 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0.2420253773 1395 9 9 8 6 0.0040903267 1396 9 9 7 7 0.2443910231 1397 9 9 9 7 0.0139909537 1398 9 9 8 8 0.2410207313 1399 9 9 9 9 0.2851887066 1400 10 9 2 1 0.1181038039 1401 10 9 4 1 -0.0459771243 1402 10 9 6 1 0.0027632286 1403 10 9 8 1 0.0031571021 1404 10 9 10 1 -0.0010706414 1405 10 9 3 2 0.0739599995 1406 10 9 5 2 0.0483525158 1407 10 9 7 2 -0.0063305601 1408 10 9 9 2 0.0007667043 1409 10 9 4 3 0.0705509106 1410 10 9 6 3 -0.0477136366 1411 10 9 8 3 0.0009478917 1412 10 9 10 3 0.0038451955 1413 10 9 5 4 -0.0888871729 1414 10 9 7 4 -0.0370813465 1415 10 9 9 4 0.0075451512 1416 10 9 6 5 -0.0643982486 1417 10 9 8 5 -0.0503386613 1418 10 9 10 5 0.0027879220 1419 10 9 7 6 0.0913150282 1420 10 9 9 6 0.0517691678 1421 10 9 8 7 -0.0751046423 1422 10 9 10 7 0.0509098300 1423 10 9 9 8 0.0801961927 1424 10 9 10 9 0.1327725366 1425 10 10 1 1 0.3049530917 1426 10 10 3 1 -0.0633241127 1427 10 10 5 1 -0.0004699178 1428 10 10 7 1 0.0009249890 1429 10 10 9 1 0.0022348982 1430 10 10 2 2 0.2413146745 1431 10 10 4 2 -0.0663042939 1432 10 10 6 2 0.0030258456 1433 10 10 8 2 0.0037408178 1434 10 10 10 2 0.0028277216 1435 10 10 3 3 0.2367713851 1436 10 10 5 3 0.0685281240 1437 10 10 7 3 -0.0088226594 1438 10 10 9 3 0.0047210010 1439 10 10 4 4 0.2317759332 1440 10 10 6 4 -0.0610365693 1441 10 10 8 4 0.0102905356 1442 10 10 10 4 -0.0009757534 1443 10 10 5 5 0.2645072814 1444 10 10 7 5 0.0635156033 1445 10 10 9 5 0.0030211033 1446 10 10 6 6 0.2672386058 1447 10 10 8 6 0.0721566386 1448 10 10 10 6 -0.0000731730 1449 10 10 7 7 0.2403729831 1450 10 10 9 7 0.0719264603 1451 10 10 8 8 0.2507594592 1452 10 10 10 8 -0.0708880774 1453 10 10 9 9 0.2585330201 1454 10 10 10 10 0.3334990202 1455 end_two_electron_integrals 1456 enrep_tce = 8.0373677248677247 1457 EHF(A) = -4.95605640 1458 EHF(total) = -4.95605640 1459 Shift (HFtot-HFA) = 0.00000000 1460 Cpu & wall time / sec 0.2 0.2 1461 T1-number-of-tasks 25 1462 1463 t1 file size = 25 1464 t1 file name = ./h10_2.4.t1 1465 t1 file handle = -998 1466 T2-number-of-boxes 850 1467 1468 t2 file size = 850 1469 t2 file name = ./h10_2.4.t2 1470 t2 file handle = -996 1471 1472 CCSD iterations 1473 ----------------------------------------------------------------- 1474 Iter Residuum Correlation Cpu Wall V2*C2 1475 ----------------------------------------------------------------- 1476 1 0.2049233167773 -0.1532260984519 8.5 8.5 0.2 1477 2 0.1022060771068 -0.2097625799133 8.7 8.7 0.2 1478 3 0.0583413258428 -0.2376179808477 8.5 8.5 0.2 1479 4 0.0357773713886 -0.2511359083803 8.5 8.5 0.2 1480 5 0.0241150474446 -0.2585839498342 8.5 8.5 0.2 1481 MICROCYCLE DIIS UPDATE: 5 5 1482 6 0.0093254327900 -0.2681042680951 8.5 8.5 0.2 1483 7 0.0067711523156 -0.2690992400408 8.5 8.5 0.2 1484 8 0.0053763409213 -0.2692882319153 8.5 8.5 0.2 1485 9 0.0043523338536 -0.2694590133345 8.5 8.5 0.2 1486 10 0.0035140992951 -0.2696455438006 8.5 8.5 0.2 1487 MICROCYCLE DIIS UPDATE: 10 5 1488 11 0.0011226359587 -0.2703175711660 8.5 8.5 0.2 1489 12 0.0006013886827 -0.2705137344484 8.5 8.5 0.2 1490 13 0.0003840738072 -0.2706139520543 8.5 8.5 0.2 1491 14 0.0002534266506 -0.2706604572911 8.5 8.5 0.2 1492 15 0.0001791219808 -0.2706921860102 8.8 8.8 0.2 1493 MICROCYCLE DIIS UPDATE: 15 5 1494 16 0.0000709194900 -0.2707434887629 8.6 8.6 0.2 1495 17 0.0000545372539 -0.2707470429322 8.6 8.6 0.2 1496 18 0.0000421665426 -0.2707472323056 8.6 8.6 0.2 1497 19 0.0000345916927 -0.2707479634463 8.5 8.5 0.2 1498 20 0.0000279710366 -0.2707492588506 8.5 8.5 0.2 1499 MICROCYCLE DIIS UPDATE: 20 5 1500 21 0.0000103605998 -0.2707538421378 8.5 8.5 0.2 1501 22 0.0000051625792 -0.2707560577350 8.5 8.5 0.2 1502 23 0.0000032665279 -0.2707568001373 8.9 8.9 0.2 1503 24 0.0000022960106 -0.2707572312406 8.8 8.8 0.2 1504 25 0.0000017039495 -0.2707574970173 9.0 9.0 0.2 1505 MICROCYCLE DIIS UPDATE: 25 5 1506 26 0.0000007317706 -0.2707580365406 8.8 8.8 0.2 1507 ----------------------------------------------------------------- 1508 Iterations converged 1509 CCSD correlation energy / hartree = -0.270758036540552 1510 CCSD total energy / hartree = -5.226814441001802 1511 1512 Singles contributions 1513 1514 Doubles contributions 1515 6a (alpha) 6a (beta ) --- 5a (alpha) 5a (beta ) -0.3195350529 1516 6a (alpha) 7a (beta ) --- 4a (alpha) 5a (beta ) 0.1568313311 1517 6a (alpha) 7a (beta ) --- 5a (alpha) 4a (beta ) 0.1015130783 1518 6a (alpha) 8a (beta ) --- 3a (alpha) 5a (beta ) -0.1116353526 1519 7a (alpha) 6a (beta ) --- 4a (alpha) 5a (beta ) 0.1015130783 1520 7a (alpha) 6a (beta ) --- 5a (alpha) 4a (beta ) 0.1568313311 1521 7a (alpha) 7a (beta ) --- 4a (alpha) 4a (beta ) -0.1330119778 1522 8a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1116353526 1523 Ground state specification: 1524 exp(T)|Ref>~(1+T)|Ref> 1525 ------- a(p)+/a(q) strings ---------- 1526 1527 singles norm 1528 1529 doubles norm 1530 1531 Reference string 1532 0.90739705124646586 :(1a)+ (2a)+ (3a)+ (4a)+ (5a)+ (1b)+ (2b)+ (3b)+ (4b)+ (5b)+ |0> 1533 1534 Singles strings 1535 1536 Doubles strings 1537 -0.28994516478188126 :(6a)+ (6b)+ (5b) (5a) (1a)+ (2a)+ (3a)+ (4a)+ (5a)+ (1b)+ (2b)+ (3b)+ (4b)+ (5b)+ |0> 1538 0.14230828741635165 :(6a)+ (7b)+ (5b) (4a) (1a)+ (2a)+ (3a)+ (4a)+ (5a)+ (1b)+ (2b)+ (3b)+ (4b)+ (5b)+ |0> 1539 9.2112667877074991E-002 :(6a)+ (7b)+ (4b) (5a) (1a)+ (2a)+ (3a)+ (4a)+ (5a)+ (1b)+ (2b)+ (3b)+ (4b)+ (5b)+ |0> 1540 -0.10129758977161704 :(6a)+ (8b)+ (5b) (3a) (1a)+ (2a)+ (3a)+ (4a)+ (5a)+ (1b)+ (2b)+ (3b)+ (4b)+ (5b)+ |0> 1541 9.2112667877075047E-002 :(7a)+ (6b)+ (5b) (4a) (1a)+ (2a)+ (3a)+ (4a)+ (5a)+ (1b)+ (2b)+ (3b)+ (4b)+ (5b)+ |0> 1542 0.14230828741635176 :(7a)+ (6b)+ (4b) (5a) (1a)+ (2a)+ (3a)+ (4a)+ (5a)+ (1b)+ (2b)+ (3b)+ (4b)+ (5b)+ |0> 1543 -0.12069467643659361 :(7a)+ (7b)+ (4b) (4a) (1a)+ (2a)+ (3a)+ (4a)+ (5a)+ (1b)+ (2b)+ (3b)+ (4b)+ (5b)+ |0> 1544 -0.10129758977161712 :(8a)+ (6b)+ (3b) (5a) (1a)+ (2a)+ (3a)+ (4a)+ (5a)+ (1b)+ (2b)+ (3b)+ (4b)+ (5b)+ |0> 1545 ------------------------------------- 1546 1547 Parallel integral file used 1 records with 0 large values 1548 1549 1550 Task times cpu: 224.2s wall: 224.2s 1551 1552 1553 NWChem Input Module 1554 ------------------- 1555 1556 1557 Summary of allocated global arrays 1558----------------------------------- 1559 No active global arrays 1560 1561 1562 1563 GA Statistics for process 0 1564 ------------------------------ 1565 1566 create destroy get put acc scatter gather read&inc 1567calls: 3134 3134 3.40e+07 9.26e+04 1.53e+06 0 0 1.77e+06 1568number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 1569bytes total: 2.78e+08 1.41e+06 1.23e+07 0.00e+00 0.00e+00 1.42e+07 1570bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1571Max memory consumed for GA by this process: 130736 bytes 1572 1573MA_summarize_allocated_blocks: starting scan ... 1574MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 1575MA usage statistics: 1576 1577 allocation statistics: 1578 heap stack 1579 ---- ----- 1580 current number of blocks 0 0 1581 maximum number of blocks 17 33 1582 current total bytes 0 0 1583 maximum total bytes 1059440 22509416 1584 maximum total K-bytes 1060 22510 1585 maximum total M-bytes 2 23 1586 1587 1588 CITATION 1589 -------- 1590 Please cite the following reference when publishing 1591 results obtained with NWChem: 1592 1593 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 1594 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 1595 E. Apra, T.L. Windus, W.A. de Jong 1596 "NWChem: a comprehensive and scalable open-source 1597 solution for large scale molecular simulations" 1598 Comput. Phys. Commun. 181, 1477 (2010) 1599 doi:10.1016/j.cpc.2010.04.018 1600 1601 AUTHORS 1602 ------- 1603 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 1604 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 1605 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 1606 S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, 1607 Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, 1608 D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, 1609 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 1610 P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, 1611 M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, 1612 M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 1613 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 1614 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, 1615 J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, 1616 P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, 1617 D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, 1618 J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 1619 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, 1620 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. 1621 1622 Total times cpu: 224.3s wall: 224.3s 1623