1 argument 1 = dft_meta.nw 2 3 4 5============================== echo of input deck ============================== 6start dft_meta 7title "Methane Molecule META GGA XC" 8echo 9 10geometry units au 11 c 0.0000000 0.0000000 0.0000000 12 h 1.177225798 1.177225798 1.177225798 13 symmetry group Td 14end 15 16 17basis 18 C library 6-311++G(3df,3pd) 19 H library 6-311++G(3df,3pd) 20end 21driver;clear ;end 22 23dft 24 xc xtpss03 ctpss03 25 decomp 26 print low 27end 28task dft optimize 29 30 31driver;clear ;end 32dft 33 xc xpkzb99 cpkzb99 34end 35 36task dft optimize 37================================================================================ 38 39 40 41 42 43 44 Northwest Computational Chemistry Package (NWChem) 4.7 45 ------------------------------------------------------ 46 47 48 Environmental Molecular Sciences Laboratory 49 Pacific Northwest National Laboratory 50 Richland, WA 99352 51 52 53 54 55 56 COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 57 1999, 2000, 2001, 2002, 2003, 2004 58 Pacific Northwest National Laboratory, 59 Battelle Memorial Institute. 60 61 >>> All Rights Reserved <<< 62 63 64 DISCLAIMER 65 ---------- 66 67 This material was prepared as an account of work sponsored 68 by an agency of the United States Government. Neither the 69 United States Government nor the United States Department 70 of Energy, nor Battelle, nor any of their employees, MAKES 71 ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL 72 LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, 73 OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, 74 SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE 75 WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. 76 77 78 LIMITED USE 79 ----------- 80 81 This software (including any documentation) is being made 82 available to you for your internal use only, solely for use 83 in performance of work directly for the U.S. Federal 84 Government or work under contracts with the U.S. Department 85 of Energy or other U.S. Federal Government agencies. This 86 software is a version which has not yet been evaluated and 87 cleared for commercialization. Adherence to this notice 88 may be necessary for the author, Battelle Memorial 89 Institute, to successfully assert copyright in and 90 commercialize this software. This software is not intended 91 for duplication or distribution to third parties without 92 the permission of the Manager of Software Products at 93 Pacific Northwest National Laboratory, Richland, 94 Washington, 99352. 95 96 97 ACKNOWLEDGMENT 98 -------------- 99 100 This software and its documentation were produced with 101 Government support under Contract Number DE-AC06-76RLO-1830 102 awarded by the United States Department of Energy. The 103 Government retains a paid-up non-exclusive, irrevocable 104 worldwide license to reproduce, prepare derivative works, 105 perform publicly and display publicly by or for the 106 Government, including the right to distribute to other 107 Government contractors. 108 109 110 Job information 111 --------------- 112 113 hostname = twix 114 program = /home/edo/nwchem/bin/LINUX/nwchem 115 date = Sat Feb 4 11:58:30 2006 116 117 compiled = Sat Feb 4 11:58:02 PST 2006 118 source = /home/edo/nwchem 119 nwchem branch = Development 120 input = dft_meta.nw 121 prefix = dft_meta. 122 data base = ./dft_meta.db 123 status = startup 124 nproc = 2 125 time left = -1s 126 127 128 129 Memory information 130 ------------------ 131 132 heap = 13107201 doubles = 100.0 Mbytes 133 stack = 13107201 doubles = 100.0 Mbytes 134 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 135 total = 52428802 doubles = 400.0 Mbytes 136 verify = yes 137 hardfail = no 138 139 140 Directory information 141 --------------------- 142 143 0 permanent = . 144 0 scratch = /scratch/edo 145 146 147 148 149 NWChem Input Module 150 ------------------- 151 152 153 Methane Molecule META GGA XC 154 ---------------------------- 155 Turning off AUTOSYM since 156 SYMMETRY directive was detected! 157 158 159 ------ 160 auto-z 161 ------ 162 Looking for out-of-plane bends 163 164 165 Geometry "geometry" -> "" 166 ------------------------- 167 168 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 169 170 No. Tag Charge X Y Z 171 ---- ---------------- ---------- -------------- -------------- -------------- 172 1 c 6.0000 0.00000000 0.00000000 0.00000000 173 2 h 1.0000 1.17722580 1.17722580 1.17722580 174 3 h 1.0000 -1.17722580 -1.17722580 1.17722580 175 4 h 1.0000 -1.17722580 1.17722580 -1.17722580 176 5 h 1.0000 1.17722580 -1.17722580 -1.17722580 177 178 Atomic Mass 179 ----------- 180 181 c 12.000000 182 h 1.007825 183 184 185 Effective nuclear repulsion energy (a.u.) 13.5723553045 186 187 Nuclear Dipole moment (a.u.) 188 ---------------------------- 189 X Y Z 190 ---------------- ---------------- ---------------- 191 0.0000000000 0.0000000000 0.0000000000 192 193 Symmetry information 194 -------------------- 195 196 Group name Td 197 Group number 42 198 Group order 24 199 No. of unique centers 2 200 201 Symmetry unique atoms 202 203 1 2 204 205 206 207 Z-matrix (autoz) 208 -------- 209 210 Units are Angstrom for bonds and degrees for angles 211 212 Type Name I J K L M Value 213 ----------- -------- ----- ----- ----- ----- ----- ---------- 214 1 Stretch 1 2 1.07900 215 2 Stretch 1 3 1.07900 216 3 Stretch 1 4 1.07900 217 4 Stretch 1 5 1.07900 218 5 Bend 2 1 3 109.47122 219 6 Bend 2 1 4 109.47122 220 7 Bend 2 1 5 109.47122 221 8 Bend 3 1 4 109.47122 222 9 Bend 3 1 5 109.47122 223 10 Bend 4 1 5 109.47122 224 225 226 XYZ format geometry 227 ------------------- 228 5 229 geometry 230 c 0.00000000 0.00000000 0.00000000 231 h 0.62296111 0.62296111 0.62296111 232 h -0.62296111 -0.62296111 0.62296111 233 h -0.62296111 0.62296111 -0.62296111 234 h 0.62296111 -0.62296111 -0.62296111 235 236 ============================================================================== 237 internuclear distances 238 ------------------------------------------------------------------------------ 239 center one | center two | atomic units | a.u. 240 ------------------------------------------------------------------------------ 241 2 h | 1 c | 2.03901 | 2.03901 242 3 h | 1 c | 2.03901 | 2.03901 243 4 h | 1 c | 2.03901 | 2.03901 244 5 h | 1 c | 2.03901 | 2.03901 245 ------------------------------------------------------------------------------ 246 number of included internuclear distances: 4 247 ============================================================================== 248 249 250 251 ============================================================================== 252 internuclear angles 253 ------------------------------------------------------------------------------ 254 center 1 | center 2 | center 3 | degrees 255 ------------------------------------------------------------------------------ 256 2 h | 1 c | 3 h | 109.47 257 2 h | 1 c | 4 h | 109.47 258 2 h | 1 c | 5 h | 109.47 259 3 h | 1 c | 4 h | 109.47 260 3 h | 1 c | 5 h | 109.47 261 4 h | 1 c | 5 h | 109.47 262 ------------------------------------------------------------------------------ 263 number of included internuclear angles: 6 264 ============================================================================== 265 266 267 268 Basis "ao basis" -> "" (cartesian) 269 ----- 270 C (Carbon) 271 ---------- 272 Exponent Coefficients 273 -------------- --------------------------------------------------------- 274 1 S 4.56324000E+03 0.001967 275 1 S 6.82024000E+02 0.015231 276 1 S 1.54973000E+02 0.076127 277 1 S 4.44553000E+01 0.260801 278 1 S 1.30290000E+01 0.616462 279 1 S 1.82773000E+00 0.221006 280 281 2 S 2.09642000E+01 0.114660 282 2 S 4.80331000E+00 0.919999 283 2 S 1.45933000E+00 -0.003031 284 285 3 P 2.09642000E+01 0.040249 286 3 P 4.80331000E+00 0.237594 287 3 P 1.45933000E+00 0.815854 288 289 4 S 4.83456000E-01 1.000000 290 291 5 P 4.83456000E-01 1.000000 292 293 6 S 1.45585000E-01 1.000000 294 295 7 P 1.45585000E-01 1.000000 296 297 8 D 2.50400000E+00 1.000000 298 299 9 D 6.26000000E-01 1.000000 300 301 10 D 1.56500000E-01 1.000000 302 303 11 F 8.00000000E-01 1.000000 304 305 12 S 4.38000000E-02 1.000000 306 307 13 P 4.38000000E-02 1.000000 308 309 H (Hydrogen) 310 ------------ 311 Exponent Coefficients 312 -------------- --------------------------------------------------------- 313 1 S 3.38650000E+01 0.025494 314 1 S 5.09479000E+00 0.190373 315 1 S 1.15879000E+00 0.852161 316 317 2 S 3.25840000E-01 1.000000 318 319 3 S 1.02741000E-01 1.000000 320 321 4 P 3.00000000E+00 1.000000 322 323 5 P 7.50000000E-01 1.000000 324 325 6 P 1.87500000E-01 1.000000 326 327 7 D 1.00000000E+00 1.000000 328 329 8 S 3.60000000E-02 1.000000 330 331 332 333 Summary of "ao basis" -> "" (cartesian) 334 ------------------------------------------------------------------------------ 335 Tag Description Shells Functions and Types 336 ---------------- ------------------------------ ------ --------------------- 337 C 6-311++G(3df,3pd) 13 45 5s4p3d1f 338 H 6-311++G(3df,3pd) 8 19 4s3p1d 339 340 341 342 Deleted DRIVER restart files 343 344 ctpss03 uses PBE COR and PW91LDA as defaults.These defaults cannot be changed 345 346 347 NWChem Geometry Optimization 348 ---------------------------- 349 350 351 352 353 Methane Molecule META GGA XC 354 355 356 maximum gradient threshold (gmax) = 0.000450 357 rms gradient threshold (grms) = 0.000300 358 maximum cartesian step threshold (xmax) = 0.001800 359 rms cartesian step threshold (xrms) = 0.001200 360 fixed trust radius (trust) = 0.300000 361 maximum step size to saddle (sadstp) = 0.100000 362 energy precision (eprec) = 5.0E-06 363 maximum number of steps (nptopt) = 20 364 initial hessian option (inhess) = 0 365 line search option (linopt) = 1 366 hessian update option (modupd) = 1 367 saddle point option (modsad) = 0 368 initial eigen-mode to follow (moddir) = 0 369 initial variable to follow (vardir) = 0 370 follow first negative mode (firstneg) = T 371 apply conjugacy (opcg) = F 372 source of zmatrix = autoz 373 374 375 ------------------- 376 Energy Minimization 377 ------------------- 378 379 380 Names of Z-matrix variables 381 1 2 3 4 5 382 6 7 8 9 10 383 384 Variables with the same non-blank name are constrained to be equal 385 386 387 Using diagonal initial Hessian 388 Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 389 390 -------- 391 Step 0 392 -------- 393 394 395 Geometry "geometry" -> "geometry" 396 --------------------------------- 397 398 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 399 400 No. Tag Charge X Y Z 401 ---- ---------------- ---------- -------------- -------------- -------------- 402 1 c 6.0000 0.00000000 0.00000000 0.00000000 403 2 h 1.0000 1.17722580 1.17722580 1.17722580 404 3 h 1.0000 -1.17722580 -1.17722580 1.17722580 405 4 h 1.0000 -1.17722580 1.17722580 -1.17722580 406 5 h 1.0000 1.17722580 -1.17722580 -1.17722580 407 408 Atomic Mass 409 ----------- 410 411 c 12.000000 412 h 1.007825 413 414 415 Effective nuclear repulsion energy (a.u.) 13.5723553045 416 417 Nuclear Dipole moment (a.u.) 418 ---------------------------- 419 X Y Z 420 ---------------- ---------------- ---------------- 421 0.0000000000 0.0000000000 0.0000000000 422 423 Symmetry information 424 -------------------- 425 426 Group name Td 427 Group number 42 428 Group order 24 429 No. of unique centers 2 430 431 Symmetry unique atoms 432 433 1 2 434 435 NWChem DFT Module 436 ----------------- 437 438 439 Methane Molecule META GGA XC 440 441 442 Caching 1-el integrals 443 Time after variat. SCF: 1.4 444 Time prior to 1st pass: 1.4 445 446 447 Total DFT energy = -40.539856397008 448 One electron energy = -80.101615565373 449 Coulomb energy = 32.927815600103 450 Exchange energy = -6.637826307758 451 Correlation energy = -0.300585428507 452 Nuclear repulsion energy = 13.572355304526 453 454 Numeric. integr. density = 10.000008776895 455 456 Total iterative time = 8.9s 457 458 459 460 461 DFT ENERGY GRADIENTS 462 463 atom coordinates gradient 464 x y z x y z 465 1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 466 2 h 1.177226 1.177226 1.177226 -0.004948 -0.004948 -0.004948 467 3 h -1.177226 -1.177226 1.177226 0.004948 0.004948 -0.004948 468 4 h -1.177226 1.177226 -1.177226 0.004948 -0.004948 0.004948 469 5 h 1.177226 -1.177226 -1.177226 -0.004948 0.004948 0.004948 470 471 472@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 473@ ---- ---------------- -------- -------- -------- -------- -------- -------- 474@ 0 -40.53985640 0.0E+00 0.00857 0.00542 0.00000 0.00000 24.8 475 ok ok 476 477 478 479 Z-matrix (autoz) 480 -------- 481 482 Units are Angstrom for bonds and degrees for angles 483 484 Type Name I J K L M Value Gradient 485 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 486 1 Stretch 1 2 1.07900 -0.00857 487 2 Stretch 1 3 1.07900 -0.00857 488 3 Stretch 1 4 1.07900 -0.00857 489 4 Stretch 1 5 1.07900 -0.00857 490 5 Bend 2 1 3 109.47122 0.00000 491 6 Bend 2 1 4 109.47122 0.00000 492 7 Bend 2 1 5 109.47122 0.00000 493 8 Bend 3 1 4 109.47122 0.00000 494 9 Bend 3 1 5 109.47122 0.00000 495 10 Bend 4 1 5 109.47122 0.00000 496 497 NWChem DFT Module 498 ----------------- 499 500 501 Methane Molecule META GGA XC 502 503 504 Caching 1-el integrals 505 Time after variat. SCF: 18.0 506 Time prior to 1st pass: 18.0 507 508 509 Total DFT energy = -40.540267358182 510 One electron energy = -79.802538468618 511 Coulomb energy = 32.768917019201 512 Exchange energy = -6.619840928807 513 Correlation energy = -0.299829772893 514 Nuclear repulsion energy = 13.413024792935 515 516 Numeric. integr. density = 10.000009066855 517 518 Total iterative time = 8.3s 519 520 521 Line search: 522 step= 1.00 grad=-8.3E-04 hess= 4.2E-04 energy= -40.540267 mode=accept 523 new step= 1.00 predicted energy= -40.540267 524 525 -------- 526 Step 1 527 -------- 528 529 530 Geometry "geometry" -> "geometry" 531 --------------------------------- 532 533 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 534 535 No. Tag Charge X Y Z 536 ---- ---------------- ---------- -------------- -------------- -------------- 537 1 c 6.0000 0.00000000 0.00000000 0.00000000 538 2 h 1.0000 1.19120982 1.19120982 1.19120982 539 3 h 1.0000 -1.19120982 -1.19120982 1.19120982 540 4 h 1.0000 -1.19120982 1.19120982 -1.19120982 541 5 h 1.0000 1.19120982 -1.19120982 -1.19120982 542 543 Atomic Mass 544 ----------- 545 546 c 12.000000 547 h 1.007825 548 549 550 Effective nuclear repulsion energy (a.u.) 13.4130247929 551 552 Nuclear Dipole moment (a.u.) 553 ---------------------------- 554 X Y Z 555 ---------------- ---------------- ---------------- 556 0.0000000000 0.0000000000 0.0000000000 557 558 Symmetry information 559 -------------------- 560 561 Group name Td 562 Group number 42 563 Group order 24 564 No. of unique centers 2 565 566 Symmetry unique atoms 567 568 1 2 569 570 NWChem DFT Module 571 ----------------- 572 573 574 Methane Molecule META GGA XC 575 576 577 578 The DFT is already converged 579 580 Total DFT energy = -40.540267358182 581 582 583 584 DFT ENERGY GRADIENTS 585 586 atom coordinates gradient 587 x y z x y z 588 1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 589 2 h 1.191210 1.191210 1.191210 -0.000006 -0.000006 -0.000006 590 3 h -1.191210 -1.191210 1.191210 0.000006 0.000006 -0.000006 591 4 h -1.191210 1.191210 -1.191210 0.000006 -0.000006 0.000006 592 5 h 1.191210 -1.191210 -1.191210 -0.000006 0.000006 0.000006 593 594 595 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 596 ---- ---------------- -------- -------- -------- -------- -------- -------- 597@ 1 -40.54026736 -4.1E-04 0.00001 0.00001 0.01251 0.01398 46.5 598 ok ok 599 600 601 602 Z-matrix (autoz) 603 -------- 604 605 Units are Angstrom for bonds and degrees for angles 606 607 Type Name I J K L M Value Gradient 608 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 609 1 Stretch 1 2 1.09182 -0.00001 610 2 Stretch 1 3 1.09182 -0.00001 611 3 Stretch 1 4 1.09182 -0.00001 612 4 Stretch 1 5 1.09182 -0.00001 613 5 Bend 2 1 3 109.47122 0.00000 614 6 Bend 2 1 4 109.47122 0.00000 615 7 Bend 2 1 5 109.47122 0.00000 616 8 Bend 3 1 4 109.47122 0.00000 617 9 Bend 3 1 5 109.47122 0.00000 618 10 Bend 4 1 5 109.47122 0.00000 619 620 NWChem DFT Module 621 ----------------- 622 623 624 Methane Molecule META GGA XC 625 626 627 Caching 1-el integrals 628 Time after variat. SCF: 33.8 629 Time prior to 1st pass: 33.8 630 631 632 Total DFT energy = -40.540267358941 633 One electron energy = -79.802168763204 634 Coulomb energy = 32.768726678505 635 Exchange energy = -6.619818876761 636 Correlation energy = -0.299828936238 637 Nuclear repulsion energy = 13.412822538757 638 639 Numeric. integr. density = 10.000009066741 640 641 Total iterative time = 4.4s 642 643 644 Line search: 645 step= 1.00 grad=-1.4E-09 hess= 6.1E-10 energy= -40.540267 mode=accept 646 new step= 1.00 predicted energy= -40.540267 647 648 -------- 649 Step 2 650 -------- 651 652 653 Geometry "geometry" -> "geometry" 654 --------------------------------- 655 656 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 657 658 No. Tag Charge X Y Z 659 ---- ---------------- ---------- -------------- -------------- -------------- 660 1 c 6.0000 0.00000000 0.00000000 0.00000000 661 2 h 1.0000 1.19122778 1.19122778 1.19122778 662 3 h 1.0000 -1.19122778 -1.19122778 1.19122778 663 4 h 1.0000 -1.19122778 1.19122778 -1.19122778 664 5 h 1.0000 1.19122778 -1.19122778 -1.19122778 665 666 Atomic Mass 667 ----------- 668 669 c 12.000000 670 h 1.007825 671 672 673 Effective nuclear repulsion energy (a.u.) 13.4128225388 674 675 Nuclear Dipole moment (a.u.) 676 ---------------------------- 677 X Y Z 678 ---------------- ---------------- ---------------- 679 0.0000000000 0.0000000000 0.0000000000 680 681 Symmetry information 682 -------------------- 683 684 Group name Td 685 Group number 42 686 Group order 24 687 No. of unique centers 2 688 689 Symmetry unique atoms 690 691 1 2 692 693 NWChem DFT Module 694 ----------------- 695 696 697 Methane Molecule META GGA XC 698 699 700 701 The DFT is already converged 702 703 Total DFT energy = -40.540267358941 704 705 706 707 DFT ENERGY GRADIENTS 708 709 atom coordinates gradient 710 x y z x y z 711 1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 712 2 h 1.191228 1.191228 1.191228 0.000000 0.000000 0.000000 713 3 h -1.191228 -1.191228 1.191228 0.000000 0.000000 0.000000 714 4 h -1.191228 1.191228 -1.191228 0.000000 0.000000 0.000000 715 5 h 1.191228 -1.191228 -1.191228 0.000000 0.000000 0.000000 716 717 718 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 719 ---- ---------------- -------- -------- -------- -------- -------- -------- 720@ 2 -40.54026736 -7.6E-10 0.00000 0.00000 0.00002 0.00002 62.0 721 ok ok ok ok 722 723 724 725 Z-matrix (autoz) 726 -------- 727 728 Units are Angstrom for bonds and degrees for angles 729 730 Type Name I J K L M Value Gradient 731 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 732 1 Stretch 1 2 1.09183 0.00000 733 2 Stretch 1 3 1.09183 0.00000 734 3 Stretch 1 4 1.09183 0.00000 735 4 Stretch 1 5 1.09183 0.00000 736 5 Bend 2 1 3 109.47122 0.00000 737 6 Bend 2 1 4 109.47122 0.00000 738 7 Bend 2 1 5 109.47122 0.00000 739 8 Bend 3 1 4 109.47122 0.00000 740 9 Bend 3 1 5 109.47122 0.00000 741 10 Bend 4 1 5 109.47122 0.00000 742 743 744 ---------------------- 745 Optimization converged 746 ---------------------- 747 748 749 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 750 ---- ---------------- -------- -------- -------- -------- -------- -------- 751@ 2 -40.54026736 -7.6E-10 0.00000 0.00000 0.00002 0.00002 62.0 752 ok ok ok ok 753 754 755 756 Z-matrix (autoz) 757 -------- 758 759 Units are Angstrom for bonds and degrees for angles 760 761 Type Name I J K L M Value Gradient 762 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 763 1 Stretch 1 2 1.09183 0.00000 764 2 Stretch 1 3 1.09183 0.00000 765 3 Stretch 1 4 1.09183 0.00000 766 4 Stretch 1 5 1.09183 0.00000 767 5 Bend 2 1 3 109.47122 0.00000 768 6 Bend 2 1 4 109.47122 0.00000 769 7 Bend 2 1 5 109.47122 0.00000 770 8 Bend 3 1 4 109.47122 0.00000 771 9 Bend 3 1 5 109.47122 0.00000 772 10 Bend 4 1 5 109.47122 0.00000 773 774 775 776 Geometry "geometry" -> "geometry" 777 --------------------------------- 778 779 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 780 781 No. Tag Charge X Y Z 782 ---- ---------------- ---------- -------------- -------------- -------------- 783 1 c 6.0000 0.00000000 0.00000000 0.00000000 784 2 h 1.0000 1.19122778 1.19122778 1.19122778 785 3 h 1.0000 -1.19122778 -1.19122778 1.19122778 786 4 h 1.0000 -1.19122778 1.19122778 -1.19122778 787 5 h 1.0000 1.19122778 -1.19122778 -1.19122778 788 789 Atomic Mass 790 ----------- 791 792 c 12.000000 793 h 1.007825 794 795 796 Effective nuclear repulsion energy (a.u.) 13.4128225388 797 798 Nuclear Dipole moment (a.u.) 799 ---------------------------- 800 X Y Z 801 ---------------- ---------------- ---------------- 802 0.0000000000 0.0000000000 0.0000000000 803 804 Symmetry information 805 -------------------- 806 807 Group name Td 808 Group number 42 809 Group order 24 810 No. of unique centers 2 811 812 Symmetry unique atoms 813 814 1 2 815 816 817 Final and change from initial internal coordinates 818 -------------------------------------------------- 819 820 821 822 Z-matrix (autoz) 823 -------- 824 825 Units are Angstrom for bonds and degrees for angles 826 827 Type Name I J K L M Value Change 828 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 829 1 Stretch 1 2 1.09183 0.01283 830 2 Stretch 1 3 1.09183 0.01283 831 3 Stretch 1 4 1.09183 0.01283 832 4 Stretch 1 5 1.09183 0.01283 833 5 Bend 2 1 3 109.47122 0.00000 834 6 Bend 2 1 4 109.47122 0.00000 835 7 Bend 2 1 5 109.47122 0.00000 836 8 Bend 3 1 4 109.47122 0.00000 837 9 Bend 3 1 5 109.47122 0.00000 838 10 Bend 4 1 5 109.47122 0.00000 839 840 ============================================================================== 841 internuclear distances 842 ------------------------------------------------------------------------------ 843 center one | center two | atomic units | a.u. 844 ------------------------------------------------------------------------------ 845 2 h | 1 c | 2.06327 | 2.06327 846 3 h | 1 c | 2.06327 | 2.06327 847 4 h | 1 c | 2.06327 | 2.06327 848 5 h | 1 c | 2.06327 | 2.06327 849 ------------------------------------------------------------------------------ 850 number of included internuclear distances: 4 851 ============================================================================== 852 853 854 855 ============================================================================== 856 internuclear angles 857 ------------------------------------------------------------------------------ 858 center 1 | center 2 | center 3 | degrees 859 ------------------------------------------------------------------------------ 860 2 h | 1 c | 3 h | 109.47 861 2 h | 1 c | 4 h | 109.47 862 2 h | 1 c | 5 h | 109.47 863 3 h | 1 c | 4 h | 109.47 864 3 h | 1 c | 5 h | 109.47 865 4 h | 1 c | 5 h | 109.47 866 ------------------------------------------------------------------------------ 867 number of included internuclear angles: 6 868 ============================================================================== 869 870 871 872 873 Task times cpu: 45.6s wall: 61.8s 874 875 876 NWChem Input Module 877 ------------------- 878 879 880 881 Deleted DRIVER restart files 882 883 884 885 NWChem Geometry Optimization 886 ---------------------------- 887 888 889 890 891 Methane Molecule META GGA XC 892 893 894 maximum gradient threshold (gmax) = 0.000450 895 rms gradient threshold (grms) = 0.000300 896 maximum cartesian step threshold (xmax) = 0.001800 897 rms cartesian step threshold (xrms) = 0.001200 898 fixed trust radius (trust) = 0.300000 899 maximum step size to saddle (sadstp) = 0.100000 900 energy precision (eprec) = 5.0E-06 901 maximum number of steps (nptopt) = 20 902 initial hessian option (inhess) = 0 903 line search option (linopt) = 1 904 hessian update option (modupd) = 1 905 saddle point option (modsad) = 0 906 initial eigen-mode to follow (moddir) = 0 907 initial variable to follow (vardir) = 0 908 follow first negative mode (firstneg) = T 909 apply conjugacy (opcg) = F 910 source of zmatrix = autoz 911 912 913 ------------------- 914 Energy Minimization 915 ------------------- 916 917 918 Names of Z-matrix variables 919 1 2 3 4 5 920 6 7 8 9 10 921 922 Variables with the same non-blank name are constrained to be equal 923 924 925 Using diagonal initial Hessian 926 Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 927 928 -------- 929 Step 0 930 -------- 931 932 933 Geometry "geometry" -> "geometry" 934 --------------------------------- 935 936 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 937 938 No. Tag Charge X Y Z 939 ---- ---------------- ---------- -------------- -------------- -------------- 940 1 c 6.0000 0.00000000 0.00000000 0.00000000 941 2 h 1.0000 1.19122778 1.19122778 1.19122778 942 3 h 1.0000 -1.19122778 -1.19122778 1.19122778 943 4 h 1.0000 -1.19122778 1.19122778 -1.19122778 944 5 h 1.0000 1.19122778 -1.19122778 -1.19122778 945 946 Atomic Mass 947 ----------- 948 949 c 12.000000 950 h 1.007825 951 952 953 Effective nuclear repulsion energy (a.u.) 13.4128225388 954 955 Nuclear Dipole moment (a.u.) 956 ---------------------------- 957 X Y Z 958 ---------------- ---------------- ---------------- 959 0.0000000000 0.0000000000 0.0000000000 960 961 Symmetry information 962 -------------------- 963 964 Group name Td 965 Group number 42 966 Group order 24 967 No. of unique centers 2 968 969 Symmetry unique atoms 970 971 1 2 972 973 NWChem DFT Module 974 ----------------- 975 976 977 Methane Molecule META GGA XC 978 979 980 Caching 1-el integrals 981 Time after variat. SCF: 46.4 982 Time prior to 1st pass: 46.4 983 984 985 Total DFT energy = -40.445916118529 986 One electron energy = -79.747832081469 987 Coulomb energy = 32.704423079992 988 Exchange energy = -6.503454034966 989 Correlation energy = -0.311875620842 990 Nuclear repulsion energy = 13.412822538757 991 992 Numeric. integr. density = 10.000009156123 993 994 Total iterative time = 8.4s 995 996 997 998 999 DFT ENERGY GRADIENTS 1000 1001 atom coordinates gradient 1002 x y z x y z 1003 1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1004 2 h 1.191228 1.191228 1.191228 -0.003286 -0.003286 -0.003286 1005 3 h -1.191228 -1.191228 1.191228 0.003286 0.003286 -0.003286 1006 4 h -1.191228 1.191228 -1.191228 0.003286 -0.003286 0.003286 1007 5 h 1.191228 -1.191228 -1.191228 -0.003286 0.003286 0.003286 1008 1009 1010@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1011@ ---- ---------------- -------- -------- -------- -------- -------- -------- 1012@ 0 -40.44591612 0.0E+00 0.00569 0.00360 0.00000 0.00000 83.6 1013 ok ok 1014 1015 1016 1017 Z-matrix (autoz) 1018 -------- 1019 1020 Units are Angstrom for bonds and degrees for angles 1021 1022 Type Name I J K L M Value Gradient 1023 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1024 1 Stretch 1 2 1.09183 -0.00569 1025 2 Stretch 1 3 1.09183 -0.00569 1026 3 Stretch 1 4 1.09183 -0.00569 1027 4 Stretch 1 5 1.09183 -0.00569 1028 5 Bend 2 1 3 109.47122 0.00000 1029 6 Bend 2 1 4 109.47122 0.00000 1030 7 Bend 2 1 5 109.47122 0.00000 1031 8 Bend 3 1 4 109.47122 0.00000 1032 9 Bend 3 1 5 109.47122 0.00000 1033 10 Bend 4 1 5 109.47122 0.00000 1034 1035 NWChem DFT Module 1036 ----------------- 1037 1038 1039 Methane Molecule META GGA XC 1040 1041 1042 Caching 1-el integrals 1043 Time after variat. SCF: 62.1 1044 Time prior to 1st pass: 62.1 1045 1046 1047 Total DFT energy = -40.446105055392 1048 One electron energy = -79.547640811449 1049 Coulomb energy = 32.598345283146 1050 Exchange energy = -6.491920271720 1051 Correlation energy = -0.311363301171 1052 Nuclear repulsion energy = 13.306474045804 1053 1054 Numeric. integr. density = 10.000008100304 1055 1056 Total iterative time = 7.5s 1057 1058 1059 Line search: 1060 step= 1.00 grad=-3.8E-04 hess= 1.9E-04 energy= -40.446105 mode=accept 1061 new step= 1.00 predicted energy= -40.446105 1062 1063 -------- 1064 Step 1 1065 -------- 1066 1067 1068 Geometry "geometry" -> "geometry" 1069 --------------------------------- 1070 1071 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 1072 1073 No. Tag Charge X Y Z 1074 ---- ---------------- ---------- -------------- -------------- -------------- 1075 1 c 6.0000 0.00000000 0.00000000 0.00000000 1076 2 h 1.0000 1.20074835 1.20074835 1.20074835 1077 3 h 1.0000 -1.20074835 -1.20074835 1.20074835 1078 4 h 1.0000 -1.20074835 1.20074835 -1.20074835 1079 5 h 1.0000 1.20074835 -1.20074835 -1.20074835 1080 1081 Atomic Mass 1082 ----------- 1083 1084 c 12.000000 1085 h 1.007825 1086 1087 1088 Effective nuclear repulsion energy (a.u.) 13.3064740458 1089 1090 Nuclear Dipole moment (a.u.) 1091 ---------------------------- 1092 X Y Z 1093 ---------------- ---------------- ---------------- 1094 0.0000000000 0.0000000000 0.0000000000 1095 1096 Symmetry information 1097 -------------------- 1098 1099 Group name Td 1100 Group number 42 1101 Group order 24 1102 No. of unique centers 2 1103 1104 Symmetry unique atoms 1105 1106 1 2 1107 1108 NWChem DFT Module 1109 ----------------- 1110 1111 1112 Methane Molecule META GGA XC 1113 1114 1115 1116 The DFT is already converged 1117 1118 Total DFT energy = -40.446105055392 1119 1120 1121 1122 DFT ENERGY GRADIENTS 1123 1124 atom coordinates gradient 1125 x y z x y z 1126 1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1127 2 h 1.200748 1.200748 1.200748 -0.000069 -0.000069 -0.000069 1128 3 h -1.200748 -1.200748 1.200748 0.000069 0.000069 -0.000069 1129 4 h -1.200748 1.200748 -1.200748 0.000069 -0.000069 0.000069 1130 5 h 1.200748 -1.200748 -1.200748 -0.000069 0.000069 0.000069 1131 1132 1133 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1134 ---- ---------------- -------- -------- -------- -------- -------- -------- 1135@ 1 -40.44610506 -1.9E-04 0.00012 0.00008 0.00852 0.00952 106.0 1136 ok ok 1137 1138 1139 1140 Z-matrix (autoz) 1141 -------- 1142 1143 Units are Angstrom for bonds and degrees for angles 1144 1145 Type Name I J K L M Value Gradient 1146 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1147 1 Stretch 1 2 1.10056 -0.00012 1148 2 Stretch 1 3 1.10056 -0.00012 1149 3 Stretch 1 4 1.10056 -0.00012 1150 4 Stretch 1 5 1.10056 -0.00012 1151 5 Bend 2 1 3 109.47122 0.00000 1152 6 Bend 2 1 4 109.47122 0.00000 1153 7 Bend 2 1 5 109.47122 0.00000 1154 8 Bend 3 1 4 109.47122 0.00000 1155 9 Bend 3 1 5 109.47122 0.00000 1156 10 Bend 4 1 5 109.47122 0.00000 1157 1158 NWChem DFT Module 1159 ----------------- 1160 1161 1162 Methane Molecule META GGA XC 1163 1164 1165 Caching 1-el integrals 1166 Time after variat. SCF: 76.1 1167 Time prior to 1st pass: 76.1 1168 1169 1170 Total DFT energy = -40.446105132907 1171 One electron energy = -79.542872584356 1172 Coulomb energy = 32.595522444578 1173 Exchange energy = -6.491613821291 1174 Correlation energy = -0.311348958248 1175 Nuclear repulsion energy = 13.304207786411 1176 1177 Numeric. integr. density = 10.000008103432 1178 1179 Total iterative time = 4.7s 1180 1181 1182 Line search: 1183 step= 1.00 grad=-1.7E-07 hess= 9.2E-08 energy= -40.446105 mode=accept 1184 new step= 1.00 predicted energy= -40.446105 1185 1186 -------- 1187 Step 2 1188 -------- 1189 1190 1191 Geometry "geometry" -> "geometry" 1192 --------------------------------- 1193 1194 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 1195 1196 No. Tag Charge X Y Z 1197 ---- ---------------- ---------- -------------- -------------- -------------- 1198 1 c 6.0000 0.00000000 0.00000000 0.00000000 1199 2 h 1.0000 1.20095289 1.20095289 1.20095289 1200 3 h 1.0000 -1.20095289 -1.20095289 1.20095289 1201 4 h 1.0000 -1.20095289 1.20095289 -1.20095289 1202 5 h 1.0000 1.20095289 -1.20095289 -1.20095289 1203 1204 Atomic Mass 1205 ----------- 1206 1207 c 12.000000 1208 h 1.007825 1209 1210 1211 Effective nuclear repulsion energy (a.u.) 13.3042077864 1212 1213 Nuclear Dipole moment (a.u.) 1214 ---------------------------- 1215 X Y Z 1216 ---------------- ---------------- ---------------- 1217 0.0000000000 0.0000000000 0.0000000000 1218 1219 Symmetry information 1220 -------------------- 1221 1222 Group name Td 1223 Group number 42 1224 Group order 24 1225 No. of unique centers 2 1226 1227 Symmetry unique atoms 1228 1229 1 2 1230 1231 NWChem DFT Module 1232 ----------------- 1233 1234 1235 Methane Molecule META GGA XC 1236 1237 1238 1239 The DFT is already converged 1240 1241 Total DFT energy = -40.446105132907 1242 1243 1244 1245 DFT ENERGY GRADIENTS 1246 1247 atom coordinates gradient 1248 x y z x y z 1249 1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1250 2 h 1.200953 1.200953 1.200953 -0.000004 -0.000004 -0.000004 1251 3 h -1.200953 -1.200953 1.200953 0.000004 0.000004 -0.000004 1252 4 h -1.200953 1.200953 -1.200953 0.000004 -0.000004 0.000004 1253 5 h 1.200953 -1.200953 -1.200953 -0.000004 0.000004 0.000004 1254 1255 1256 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1257 ---- ---------------- -------- -------- -------- -------- -------- -------- 1258@ 2 -40.44610513 -7.8E-08 0.00001 0.00000 0.00018 0.00020 123.2 1259 ok ok ok ok 1260 1261 1262 1263 Z-matrix (autoz) 1264 -------- 1265 1266 Units are Angstrom for bonds and degrees for angles 1267 1268 Type Name I J K L M Value Gradient 1269 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1270 1 Stretch 1 2 1.10075 -0.00001 1271 2 Stretch 1 3 1.10075 -0.00001 1272 3 Stretch 1 4 1.10075 -0.00001 1273 4 Stretch 1 5 1.10075 -0.00001 1274 5 Bend 2 1 3 109.47122 0.00000 1275 6 Bend 2 1 4 109.47122 0.00000 1276 7 Bend 2 1 5 109.47122 0.00000 1277 8 Bend 3 1 4 109.47122 0.00000 1278 9 Bend 3 1 5 109.47122 0.00000 1279 10 Bend 4 1 5 109.47122 0.00000 1280 1281 1282 ---------------------- 1283 Optimization converged 1284 ---------------------- 1285 1286 1287 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1288 ---- ---------------- -------- -------- -------- -------- -------- -------- 1289@ 2 -40.44610513 -7.8E-08 0.00001 0.00000 0.00018 0.00020 123.2 1290 ok ok ok ok 1291 1292 1293 1294 Z-matrix (autoz) 1295 -------- 1296 1297 Units are Angstrom for bonds and degrees for angles 1298 1299 Type Name I J K L M Value Gradient 1300 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1301 1 Stretch 1 2 1.10075 -0.00001 1302 2 Stretch 1 3 1.10075 -0.00001 1303 3 Stretch 1 4 1.10075 -0.00001 1304 4 Stretch 1 5 1.10075 -0.00001 1305 5 Bend 2 1 3 109.47122 0.00000 1306 6 Bend 2 1 4 109.47122 0.00000 1307 7 Bend 2 1 5 109.47122 0.00000 1308 8 Bend 3 1 4 109.47122 0.00000 1309 9 Bend 3 1 5 109.47122 0.00000 1310 10 Bend 4 1 5 109.47122 0.00000 1311 1312 1313 1314 Geometry "geometry" -> "geometry" 1315 --------------------------------- 1316 1317 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 1318 1319 No. Tag Charge X Y Z 1320 ---- ---------------- ---------- -------------- -------------- -------------- 1321 1 c 6.0000 0.00000000 0.00000000 0.00000000 1322 2 h 1.0000 1.20095289 1.20095289 1.20095289 1323 3 h 1.0000 -1.20095289 -1.20095289 1.20095289 1324 4 h 1.0000 -1.20095289 1.20095289 -1.20095289 1325 5 h 1.0000 1.20095289 -1.20095289 -1.20095289 1326 1327 Atomic Mass 1328 ----------- 1329 1330 c 12.000000 1331 h 1.007825 1332 1333 1334 Effective nuclear repulsion energy (a.u.) 13.3042077864 1335 1336 Nuclear Dipole moment (a.u.) 1337 ---------------------------- 1338 X Y Z 1339 ---------------- ---------------- ---------------- 1340 0.0000000000 0.0000000000 0.0000000000 1341 1342 Symmetry information 1343 -------------------- 1344 1345 Group name Td 1346 Group number 42 1347 Group order 24 1348 No. of unique centers 2 1349 1350 Symmetry unique atoms 1351 1352 1 2 1353 1354 1355 Final and change from initial internal coordinates 1356 -------------------------------------------------- 1357 1358 1359 1360 Z-matrix (autoz) 1361 -------- 1362 1363 Units are Angstrom for bonds and degrees for angles 1364 1365 Type Name I J K L M Value Change 1366 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1367 1 Stretch 1 2 1.10075 0.00891 1368 2 Stretch 1 3 1.10075 0.00891 1369 3 Stretch 1 4 1.10075 0.00891 1370 4 Stretch 1 5 1.10075 0.00891 1371 5 Bend 2 1 3 109.47122 0.00000 1372 6 Bend 2 1 4 109.47122 0.00000 1373 7 Bend 2 1 5 109.47122 0.00000 1374 8 Bend 3 1 4 109.47122 0.00000 1375 9 Bend 3 1 5 109.47122 0.00000 1376 10 Bend 4 1 5 109.47122 0.00000 1377 1378 ============================================================================== 1379 internuclear distances 1380 ------------------------------------------------------------------------------ 1381 center one | center two | atomic units | a.u. 1382 ------------------------------------------------------------------------------ 1383 2 h | 1 c | 2.08011 | 2.08011 1384 3 h | 1 c | 2.08011 | 2.08011 1385 4 h | 1 c | 2.08011 | 2.08011 1386 5 h | 1 c | 2.08011 | 2.08011 1387 ------------------------------------------------------------------------------ 1388 number of included internuclear distances: 4 1389 ============================================================================== 1390 1391 1392 1393 ============================================================================== 1394 internuclear angles 1395 ------------------------------------------------------------------------------ 1396 center 1 | center 2 | center 3 | degrees 1397 ------------------------------------------------------------------------------ 1398 2 h | 1 c | 3 h | 109.47 1399 2 h | 1 c | 4 h | 109.47 1400 2 h | 1 c | 5 h | 109.47 1401 3 h | 1 c | 4 h | 109.47 1402 3 h | 1 c | 5 h | 109.47 1403 4 h | 1 c | 5 h | 109.47 1404 ------------------------------------------------------------------------------ 1405 number of included internuclear angles: 6 1406 ============================================================================== 1407 1408 1409 1410 1411 Task times cpu: 42.3s wall: 61.2s 1412 1413 1414 NWChem Input Module 1415 ------------------- 1416 1417 1418 Summary of allocated global arrays 1419----------------------------------- 1420 No active global arrays 1421 1422 1423 1424 GA Statistics for process 0 1425 ------------------------------ 1426 1427 create destroy get put acc scatter gather read&inc 1428calls: 728 728 2.88e+05 2.27e+04 1.78e+04 6 0 0 1429number of processes/call 1.00e+00 1.01e+00 1.01e+00 2.00e+00 0.00e+00 1430bytes total: 2.49e+08 6.11e+07 1.26e+08 2.40e+02 0.00e+00 0.00e+00 1431bytes remote: 2.22e+07 6.40e+06 1.16e+07 9.60e+01 0.00e+00 0.00e+00 1432Max memory consumed for GA by this process: 3867160 bytes 1433 1434MA_summarize_allocated_blocks: starting scan ... 1435MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 1436MA usage statistics: 1437 1438 allocation statistics: 1439 heap stack 1440 ---- ----- 1441 current number of blocks 0 0 1442 maximum number of blocks 25 51 1443 current total bytes 0 0 1444 maximum total bytes 13490916 169387092 1445 maximum total K-bytes 13491 169388 1446 maximum total M-bytes 14 170 1447 1448 1449 1450 ACKNOWLEDGEMENT 1451 --------------- 1452 1453 Please use the following acknowledgement where appropriate 1454 for results obtained with NWChem: 1455 1456 High Performance Computational Chemistry Group, "NWChem, A 1457 Computational Chemistry Package for Parallel Computers, 1458 Version 4.7" (2005), Pacific Northwest National Laboratory, 1459 Richland, Washington 99352-0999, USA. 1460 1461 1462 CITATION 1463 -------- 1464 1465 Please use the following citation when publishing results 1466 obtained with NWChem: 1467 1468 E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, 1469 S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, K. Kowalski, 1470 R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, 1471 V. Tipparaju, M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, 1472 G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, 1473 J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, 1474 P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, 1475 D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, 1476 J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, 1477 B. Meng, T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, 1478 H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, 1479 "NWChem, A Computational Chemistry Package for Parallel Computers, 1480 Version 4.7" (2005), 1481 Pacific Northwest National Laboratory, 1482 Richland, Washington 99352-0999, USA. 1483 1484 1485 1486 Total times cpu: 88.0s wall: 123.3s 1487