1 argument 1 = qmd_dft_h2o_svr.nw 2 3 4 5============================== echo of input deck ============================== 6# 7# water - S0 HF/6-31G* geometry 8# ground state HF/6-31G* MD 9# time step = 10 a.u. 10# number of steps = 200 11# SVR thermostat, default tau 12# 200 K 13# translations and rotations every 10 steps 14# print trajectory every 5 steps 15# random seed set to 12345 16# 17start qmd_dft_h2o_svr 18echo 19 20print low 21geometry noautosym noautoz 22 O 0.00000000 -0.01681748 0.11334792 23 H 0.00000000 0.81325914 -0.34310308 24 H 0.00000000 -0.67863597 -0.56441201 25end 26 27basis 28 * library 6-31G* 29end 30 31dft 32 xc hfexch 1.0 33end 34 35qmd 36 nstep_nucl 200 37 dt_nucl 10.d0 38 targ_temp 200.d0 39 com_step 10 40 rand_seed 12345 41 thermostat svr 42 print_xyz 5 43end 44task dft qmd 45================================================================================ 46 47 48 49 50 51 52 Northwest Computational Chemistry Package (NWChem) 6.5 53 ------------------------------------------------------ 54 55 56 Environmental Molecular Sciences Laboratory 57 Pacific Northwest National Laboratory 58 Richland, WA 99352 59 60 Copyright (c) 1994-2013 61 Pacific Northwest National Laboratory 62 Battelle Memorial Institute 63 64 NWChem is an open-source computational chemistry package 65 distributed under the terms of the 66 Educational Community License (ECL) 2.0 67 A copy of the license is included with this distribution 68 in the LICENSE.TXT file 69 70 ACKNOWLEDGMENT 71 -------------- 72 73 This software and its documentation were developed at the 74 EMSL at Pacific Northwest National Laboratory, a multiprogram 75 national laboratory, operated for the U.S. Department of Energy 76 by Battelle under Contract Number DE-AC05-76RL01830. Support 77 for this work was provided by the Department of Energy Office 78 of Biological and Environmental Research, Office of Basic 79 Energy Sciences, and the Office of Advanced Scientific Computing. 80 81 82 Job information 83 --------------- 84 85 hostname = gozer 86 program = ../../../bin/LINUX64/nwchem 87 date = Mon Aug 31 12:01:43 2015 88 89 compiled = Fri_Aug_28_16:21:51_2015 90 source = /home/fisc331/nwchem/nwchem-trunk-lp 91 nwchem branch = Development 92 nwchem revision = 27006 93 ga revision = 10558 94 input = qmd_dft_h2o_svr.nw 95 prefix = qmd_dft_h2o_svr. 96 data base = ./qmd_dft_h2o_svr.db 97 status = startup 98 nproc = 1 99 time left = -1s 100 101 102 103 Memory information 104 ------------------ 105 106 heap = 13107196 doubles = 100.0 Mbytes 107 stack = 13107201 doubles = 100.0 Mbytes 108 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 109 total = 52428797 doubles = 400.0 Mbytes 110 verify = yes 111 hardfail = no 112 113 114 Directory information 115 --------------------- 116 117 0 permanent = . 118 0 scratch = . 119 120 121 122 123 NWChem Input Module 124 ------------------- 125 126 127 128 Scaling coordinates for geometry "geometry" by 1.889725989 129 (inverse scale = 0.529177249) 130 131 132 133 Geometry "geometry" -> "" 134 ------------------------- 135 136 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 137 138 No. Tag Charge X Y Z 139 ---- ---------------- ---------- -------------- -------------- -------------- 140 1 O 8.0000 0.00000000 -0.01682581 0.11342109 141 2 H 1.0000 0.00000000 0.81325081 -0.34302991 142 3 H 1.0000 0.00000000 -0.67864430 -0.56433884 143 144 Atomic Mass 145 ----------- 146 147 O 15.994910 148 H 1.007825 149 150 151 Effective nuclear repulsion energy (a.u.) 9.2887672039 152 153 Nuclear Dipole moment (a.u.) 154 ---------------------------- 155 X Y Z 156 ---------------- ---------------- ---------------- 157 0.0000000000 0.0000000000 0.0000000000 158 159 160 XYZ format geometry 161 ------------------- 162 3 163 geometry 164 O 0.00000000 -0.01682581 0.11342109 165 H 0.00000000 0.81325081 -0.34302991 166 H 0.00000000 -0.67864430 -0.56433884 167 168 ============================================================================== 169 internuclear distances 170 ------------------------------------------------------------------------------ 171 center one | center two | atomic units | angstroms 172 ------------------------------------------------------------------------------ 173 2 H | 1 O | 1.79013 | 0.94730 174 3 H | 1 O | 1.79012 | 0.94729 175 ------------------------------------------------------------------------------ 176 number of included internuclear distances: 2 177 ============================================================================== 178 179 180 181 ============================================================================== 182 internuclear angles 183 ------------------------------------------------------------------------------ 184 center 1 | center 2 | center 3 | degrees 185 ------------------------------------------------------------------------------ 186 2 H | 1 O | 3 H | 105.51 187 ------------------------------------------------------------------------------ 188 number of included internuclear angles: 1 189 ============================================================================== 190 191 192 193 library name resolved from: environment 194 library file name is: </home/fisc331/nwchem/nwchem-trunk-lp/src/basis/libraries/> 195 196 197 198 Summary of "ao basis" -> "" (cartesian) 199 ------------------------------------------------------------------------------ 200 Tag Description Shells Functions and Types 201 ---------------- ------------------------------ ------ --------------------- 202 * 6-31G* on all atoms 203 204 205 calling qmd_driver 206 207 208 NWChem QMD Module 209 ----------------- 210 211 212 213 214 QMD Run Parameters 215 ------------------ 216 217 218 No. of nuclear steps: 200 219 Nuclear time step: 10.00 220 Target temp. (K): 200.00 221 Thermostat: svr 222 Tau: 1000.00 223 Random seed: -12345 224 Nuclear integrator: velocity-verlet 225 No restart file found 226 Beginning with random velocities 227 Current temp. (K): 119.88 228 229 NWChem DFT Module 230 ----------------- 231 232 233 Basis "ao basis" -> "ao basis" (cartesian) 234 ----- 235 O (Oxygen) 236 ---------- 237 Exponent Coefficients 238 -------------- --------------------------------------------------------- 239 1 S 5.48467170E+03 0.001831 240 1 S 8.25234950E+02 0.013950 241 1 S 1.88046960E+02 0.068445 242 1 S 5.29645000E+01 0.232714 243 1 S 1.68975700E+01 0.470193 244 1 S 5.79963530E+00 0.358521 245 246 2 S 1.55396160E+01 -0.110778 247 2 S 3.59993360E+00 -0.148026 248 2 S 1.01376180E+00 1.130767 249 250 3 P 1.55396160E+01 0.070874 251 3 P 3.59993360E+00 0.339753 252 3 P 1.01376180E+00 0.727159 253 254 4 S 2.70005800E-01 1.000000 255 256 5 P 2.70005800E-01 1.000000 257 258 6 D 8.00000000E-01 1.000000 259 260 H (Hydrogen) 261 ------------ 262 Exponent Coefficients 263 -------------- --------------------------------------------------------- 264 1 S 1.87311370E+01 0.033495 265 1 S 2.82539370E+00 0.234727 266 1 S 6.40121700E-01 0.813757 267 268 2 S 1.61277800E-01 1.000000 269 270 271 272 Summary of "ao basis" -> "ao basis" (cartesian) 273 ------------------------------------------------------------------------------ 274 Tag Description Shells Functions and Types 275 ---------------- ------------------------------ ------ --------------------- 276 O 6-31G* 6 15 3s2p1d 277 H 6-31G* 2 2 2s 278 279 280 281 Caching 1-el integrals 282 Time after variat. SCF: 0.0 283 Time prior to 1st pass: 0.0 284 285 286 Total DFT energy = -76.010746503175 287 One electron energy = -123.224464383055 288 Coulomb energy = 46.889099463273 289 Exchange-Corr. energy = -8.964148787318 290 Nuclear repulsion energy = 9.288767203925 291 292 Numeric. integr. density = 0.000000000000 293 294 Total iterative time = 0.0s 295 296 297 298 299 DFT ENERGY GRADIENTS 300 301 atom coordinates gradient 302 x y z x y z 303 1 O 0.000000 -0.031796 0.214335 0.000000 0.000003 -0.000061 304 2 H 0.000000 1.536821 -0.648233 -0.000000 -0.000004 0.000028 305 3 H 0.000000 -1.282452 -1.066446 -0.000000 0.000002 0.000033 306 307 308 NWChem DFT Module 309 ----------------- 310 311 312 313 Caching 1-el integrals 314 Time after variat. SCF: 0.2 315 Time prior to 1st pass: 0.2 316 317 318 Total DFT energy = -76.010739535213 319 One electron energy = -123.242543846869 320 Coulomb energy = 46.897430406511 321 Exchange-Corr. energy = -8.965253707352 322 Nuclear repulsion energy = 9.299627612497 323 324 Numeric. integr. density = 0.000000000000 325 326 Total iterative time = 0.0s 327 328 329 330 331 DFT ENERGY GRADIENTS 332 333 atom coordinates gradient 334 x y z x y z 335 1 O -0.000000 -0.031718 0.214666 -0.000000 0.001424 -0.000432 336 2 H 0.000000 1.531535 -0.650785 0.000000 -0.002249 0.000508 337 3 H 0.000000 -1.278412 -1.069155 0.000000 0.000825 -0.000076 338 339 340 341 QMD Run Information 342 ------------------- 343 Time elapsed (fs) : 0.241888 344 Kin. energy (a.u.): 1 0.000680 345 Pot. energy (a.u.): 1 -76.010740 346 Tot. energy (a.u.): 1 -76.010060 347 Target temp. (K) : 1 200.00 348 Current temp. (K) : 1 143.12 349 Dipole (a.u.) : 1 5.222586E-17 1.267353E-01 -8.575637E-01 350 351 352 353 NWChem DFT Module 354 ----------------- 355 356 357 358 Caching 1-el integrals 359 Time after variat. SCF: 0.3 360 Time prior to 1st pass: 0.3 361 362 363 Total DFT energy = -76.010712094112 364 One electron energy = -123.263890604169 365 Coulomb energy = 46.907190880342 366 Exchange-Corr. energy = -8.966549441111 367 Nuclear repulsion energy = 9.312537070826 368 369 Numeric. integr. density = 0.000000000000 370 371 Total iterative time = 0.0s 372 373 374 375 376 DFT ENERGY GRADIENTS 377 378 atom coordinates gradient 379 x y z x y z 380 1 O -0.000000 -0.031626 0.215077 -0.000000 0.003131 -0.000862 381 2 H 0.000000 1.525150 -0.653965 -0.000000 -0.004957 0.001082 382 3 H 0.000000 -1.273477 -1.072494 0.000000 0.001826 -0.000221 383 384 385 386 QMD Run Information 387 ------------------- 388 Time elapsed (fs) : 0.483777 389 Kin. energy (a.u.): 2 0.000771 390 Pot. energy (a.u.): 2 -76.010712 391 Tot. energy (a.u.): 2 -76.009941 392 Target temp. (K) : 2 200.00 393 Current temp. (K) : 2 162.36 394 Dipole (a.u.) : 2 -9.779543E-16 1.265399E-01 -8.599179E-01 395 396 397 398 NWChem DFT Module 399 ----------------- 400 401 402 403 Caching 1-el integrals 404 Time after variat. SCF: 0.4 405 Time prior to 1st pass: 0.4 406 407 408 Total DFT energy = -76.010665647044 409 One electron energy = -123.283784758444 410 Coulomb energy = 46.916224010143 411 Exchange-Corr. energy = -8.967750572708 412 Nuclear repulsion energy = 9.324645673965 413 414 Numeric. integr. density = 0.000000000000 415 416 Total iterative time = 0.0s 417 418 419 420 421 DFT ENERGY GRADIENTS 422 423 atom coordinates gradient 424 x y z x y z 425 1 O -0.000000 -0.031545 0.215495 0.000000 0.004748 -0.001223 426 2 H 0.000000 1.518969 -0.657237 -0.000000 -0.007551 0.001609 427 3 H -0.000000 -1.268591 -1.075855 0.000000 0.002803 -0.000386 428 429 430 431 QMD Run Information 432 ------------------- 433 Time elapsed (fs) : 0.725665 434 Kin. energy (a.u.): 3 0.000776 435 Pot. energy (a.u.): 3 -76.010666 436 Tot. energy (a.u.): 3 -76.009890 437 Target temp. (K) : 3 200.00 438 Current temp. (K) : 3 163.31 439 Dipole (a.u.) : 3 -2.676508E-16 1.263902E-01 -8.622861E-01 440 441 442 443 NWChem DFT Module 444 ----------------- 445 446 447 448 Caching 1-el integrals 449 Time after variat. SCF: 0.5 450 Time prior to 1st pass: 0.5 451 452 453 Total DFT energy = -76.010604633074 454 One electron energy = -123.301215733750 455 Coulomb energy = 46.924055809832 456 Exchange-Corr. energy = -8.968795903691 457 Nuclear repulsion energy = 9.335351194535 458 459 Numeric. integr. density = 0.000000000000 460 461 Total iterative time = 0.0s 462 463 464 465 466 DFT ENERGY GRADIENTS 467 468 atom coordinates gradient 469 x y z x y z 470 1 O -0.000000 -0.031480 0.215917 0.000000 0.006183 -0.001461 471 2 H 0.000000 1.513207 -0.660593 -0.000000 -0.009911 0.002038 472 3 H -0.000000 -1.263863 -1.079191 0.000000 0.003728 -0.000578 473 474 475 476 QMD Run Information 477 ------------------- 478 Time elapsed (fs) : 0.967554 479 Kin. energy (a.u.): 4 0.000641 480 Pot. energy (a.u.): 4 -76.010605 481 Tot. energy (a.u.): 4 -76.009963 482 Target temp. (K) : 4 200.00 483 Current temp. (K) : 4 134.99 484 Dipole (a.u.) : 4 3.247698E-16 1.263006E-01 -8.646359E-01 485 486 487 488 NWChem DFT Module 489 ----------------- 490 491 492 493 Caching 1-el integrals 494 Time after variat. SCF: 0.6 495 Time prior to 1st pass: 0.6 496 497 498 Total DFT energy = -76.010533375221 499 One electron energy = -123.314889253610 500 Coulomb energy = 46.929531977600 501 Exchange-Corr. energy = -8.969545515164 502 Nuclear repulsion energy = 9.344369415953 503 504 Numeric. integr. density = 0.000000000000 505 506 Total iterative time = 0.0s 507 508 509 510 511 DFT ENERGY GRADIENTS 512 513 atom coordinates gradient 514 x y z x y z 515 1 O -0.000000 -0.031435 0.216348 -0.000000 0.007391 -0.001521 516 2 H 0.000000 1.507918 -0.664101 -0.000000 -0.011982 0.002333 517 3 H -0.000000 -1.259282 -1.082535 0.000000 0.004591 -0.000812 518 519 520 521 QMD Run Information 522 ------------------- 523 Time elapsed (fs) : 1.209442 524 Kin. energy (a.u.): 5 0.000787 525 Pot. energy (a.u.): 5 -76.010533 526 Tot. energy (a.u.): 5 -76.009747 527 Target temp. (K) : 5 200.00 528 Current temp. (K) : 5 165.64 529 Dipole (a.u.) : 5 -1.590191E-16 1.262481E-01 -8.670216E-01 530 531 532 533 NWChem DFT Module 534 ----------------- 535 536 537 538 Caching 1-el integrals 539 Time after variat. SCF: 0.7 540 Time prior to 1st pass: 0.7 541 542 543 Total DFT energy = -76.010447483455 544 One electron energy = -123.327322254686 545 Coulomb energy = 46.934939626830 546 Exchange-Corr. energy = -8.970280133733 547 Nuclear repulsion energy = 9.352215278133 548 549 Numeric. integr. density = 0.000000000000 550 551 Total iterative time = 0.0s 552 553 554 555 556 DFT ENERGY GRADIENTS 557 558 atom coordinates gradient 559 x y z x y z 560 1 O -0.000000 -0.031412 0.216840 -0.000000 0.008421 -0.001374 561 2 H 0.000000 1.502655 -0.668186 -0.000000 -0.013898 0.002483 562 3 H -0.000000 -1.254390 -1.086254 0.000000 0.005477 -0.001109 563 564 565 566 QMD Run Information 567 ------------------- 568 Time elapsed (fs) : 1.451331 569 Kin. energy (a.u.): 6 0.000638 570 Pot. energy (a.u.): 6 -76.010447 571 Tot. energy (a.u.): 6 -76.009810 572 Target temp. (K) : 6 200.00 573 Current temp. (K) : 6 134.27 574 Dipole (a.u.) : 6 1.244998E-16 1.263279E-01 -8.696511E-01 575 576 577 578 NWChem DFT Module 579 ----------------- 580 581 582 583 Caching 1-el integrals 584 Time after variat. SCF: 0.8 585 Time prior to 1st pass: 0.8 586 587 588 Total DFT energy = -76.010363428018 589 One electron energy = -123.335296100076 590 Coulomb energy = 46.938279207514 591 Exchange-Corr. energy = -8.970745977843 592 Nuclear repulsion energy = 9.357399442387 593 594 Numeric. integr. density = 0.000000000000 595 596 Total iterative time = 0.0s 597 598 599 600 601 DFT ENERGY GRADIENTS 602 603 atom coordinates gradient 604 x y z x y z 605 1 O -0.000000 -0.031417 0.217324 -0.000000 0.009070 -0.000991 606 2 H 0.000000 1.498270 -0.672303 0.000000 -0.015316 0.002427 607 3 H -0.000000 -1.249913 -1.089822 0.000000 0.006245 -0.001436 608 609 610 611 QMD Run Information 612 ------------------- 613 Time elapsed (fs) : 1.693219 614 Kin. energy (a.u.): 7 0.000752 615 Pot. energy (a.u.): 7 -76.010363 616 Tot. energy (a.u.): 7 -76.009612 617 Target temp. (K) : 7 200.00 618 Current temp. (K) : 7 158.21 619 Dipole (a.u.) : 7 9.839601E-16 1.265123E-01 -8.721576E-01 620 621 622 623 NWChem DFT Module 624 ----------------- 625 626 627 628 Caching 1-el integrals 629 Time after variat. SCF: 0.9 630 Time prior to 1st pass: 0.9 631 632 633 Total DFT energy = -76.010271268650 634 One electron energy = -123.339362031184 635 Coulomb energy = 46.939622382405 636 Exchange-Corr. energy = -8.970959485023 637 Nuclear repulsion energy = 9.360427865152 638 639 Numeric. integr. density = 0.000000000000 640 641 Total iterative time = 0.0s 642 643 644 645 646 DFT ENERGY GRADIENTS 647 648 atom coordinates gradient 649 x y z x y z 650 1 O -0.000000 -0.031457 0.217884 0.000000 0.009393 -0.000253 651 2 H 0.000000 1.494128 -0.677176 -0.000000 -0.016401 0.002116 652 3 H -0.000000 -1.245135 -1.093836 0.000000 0.007007 -0.001863 653 654 655 656 QMD Run Information 657 ------------------- 658 Time elapsed (fs) : 1.935107 659 Kin. energy (a.u.): 8 0.000650 660 Pot. energy (a.u.): 8 -76.010271 661 Tot. energy (a.u.): 8 -76.009621 662 Target temp. (K) : 8 200.00 663 Current temp. (K) : 8 136.81 664 Dipole (a.u.) : 8 -9.253141E-16 1.268163E-01 -8.749696E-01 665 666 667 668 NWChem DFT Module 669 ----------------- 670 671 672 673 Caching 1-el integrals 674 Time after variat. SCF: 1.0 675 Time prior to 1st pass: 1.0 676 677 678 Total DFT energy = -76.010189795297 679 One electron energy = -123.338389288657 680 Coulomb energy = 46.938525564381 681 Exchange-Corr. energy = -8.970858020815 682 Nuclear repulsion energy = 9.360531949794 683 684 Numeric. integr. density = 0.000000000000 685 686 Total iterative time = 0.0s 687 688 689 690 691 DFT ENERGY GRADIENTS 692 693 atom coordinates gradient 694 x y z x y z 695 1 O -0.000000 -0.031528 0.218426 -0.000000 0.009296 0.000754 696 2 H 0.000000 1.491007 -0.681992 -0.000000 -0.016918 0.001571 697 3 H -0.000000 -1.240898 -1.097612 0.000000 0.007622 -0.002324 698 699 700 701 QMD Run Information 702 ------------------- 703 Time elapsed (fs) : 2.176996 704 Kin. energy (a.u.): 9 0.000595 705 Pot. energy (a.u.): 9 -76.010190 706 Tot. energy (a.u.): 9 -76.009594 707 Target temp. (K) : 9 200.00 708 Current temp. (K) : 9 125.34 709 Dipole (a.u.) : 9 3.304796E-16 1.272092E-01 -8.776419E-01 710 711 712 713 NWChem DFT Module 714 ----------------- 715 716 717 718 Caching 1-el integrals 719 Time after variat. SCF: 1.1 720 Time prior to 1st pass: 1.1 721 722 723 Total DFT energy = -76.010119235932 724 One electron energy = -123.331623457556 725 Coulomb energy = 46.934083552474 726 Exchange-Corr. energy = -8.970338691119 727 Nuclear repulsion energy = 9.357759360269 728 729 Numeric. integr. density = 0.000000000000 730 731 Total iterative time = 0.0s 732 733 734 735 736 DFT ENERGY GRADIENTS 737 738 atom coordinates gradient 739 x y z x y z 740 1 O -0.000000 -0.031630 0.218964 0.000000 0.008788 0.002027 741 2 H 0.000000 1.488810 -0.686888 -0.000000 -0.016901 0.000790 742 3 H -0.000000 -1.237080 -1.101256 0.000000 0.008113 -0.002818 743 744 745 746 QMD Run Information 747 ------------------- 748 Time elapsed (fs) : 2.418884 749 Kin. energy (a.u.): 10 0.000522 750 Pot. energy (a.u.): 10 -76.010119 751 Tot. energy (a.u.): 10 -76.009598 752 Target temp. (K) : 10 200.00 753 Current temp. (K) : 10 109.83 754 Dipole (a.u.) : 10 -3.121656E-16 1.276860E-01 -8.801789E-01 755 756 757 758 NWChem DFT Module 759 ----------------- 760 761 762 763 Caching 1-el integrals 764 Time after variat. SCF: 1.2 765 Time prior to 1st pass: 1.2 766 767 768 Total DFT energy = -76.010064458767 769 One electron energy = -123.321128390888 770 Coulomb energy = 46.928239298151 771 Exchange-Corr. energy = -8.969627533667 772 Nuclear repulsion energy = 9.352452167637 773 774 Numeric. integr. density = 0.000000000000 775 776 Total iterative time = 0.0s 777 778 779 780 781 DFT ENERGY GRADIENTS 782 783 atom coordinates gradient 784 x y z x y z 785 1 O -0.000000 -0.031755 0.219464 -0.000000 0.007927 0.003500 786 2 H 0.000000 1.487634 -0.691542 -0.000000 -0.016374 -0.000174 787 3 H -0.000000 -1.233912 -1.104541 0.000000 0.008447 -0.003325 788 789 790 791 QMD Run Information 792 ------------------- 793 Time elapsed (fs) : 2.660773 794 Kin. energy (a.u.): 11 0.000369 795 Pot. energy (a.u.): 11 -76.010064 796 Tot. energy (a.u.): 11 -76.009695 797 Target temp. (K) : 11 200.00 798 Current temp. (K) : 11 77.74 799 Dipole (a.u.) : 11 5.268354E-16 1.282146E-01 -8.824842E-01 800 801 802 803 NWChem DFT Module 804 ----------------- 805 806 807 808 Caching 1-el integrals 809 Time after variat. SCF: 1.3 810 Time prior to 1st pass: 1.3 811 812 813 Total DFT energy = -76.010025233822 814 One electron energy = -123.307131002937 815 Coulomb energy = 46.920748260356 816 Exchange-Corr. energy = -8.968702188944 817 Nuclear repulsion energy = 9.345059697704 818 819 Numeric. integr. density = 0.000000000000 820 821 Total iterative time = 0.0s 822 823 824 825 826 DFT ENERGY GRADIENTS 827 828 atom coordinates gradient 829 x y z x y z 830 1 O -0.000000 -0.031898 0.219916 0.000000 0.006788 0.005093 831 2 H 0.000000 1.487402 -0.695847 -0.000000 -0.015419 -0.001267 832 3 H -0.000000 -1.231419 -1.107412 0.000000 0.008630 -0.003826 833 834 835 836 QMD Run Information 837 ------------------- 838 Time elapsed (fs) : 2.902661 839 Kin. energy (a.u.): 12 0.000264 840 Pot. energy (a.u.): 12 -76.010025 841 Tot. energy (a.u.): 12 -76.009762 842 Target temp. (K) : 12 200.00 843 Current temp. (K) : 12 55.50 844 Dipole (a.u.) : 12 -1.735098E-16 1.287716E-01 -8.844975E-01 845 846 847 848 NWChem DFT Module 849 ----------------- 850 851 852 853 Caching 1-el integrals 854 Time after variat. SCF: 1.4 855 Time prior to 1st pass: 1.4 856 857 858 Total DFT energy = -76.009998881568 859 One electron energy = -123.290265759411 860 Coulomb energy = 46.911923508623 861 Exchange-Corr. energy = -8.967603180053 862 Nuclear repulsion energy = 9.335946549271 863 864 Numeric. integr. density = 0.000000000000 865 866 Total iterative time = 0.0s 867 868 869 870 871 DFT ENERGY GRADIENTS 872 873 atom coordinates gradient 874 x y z x y z 875 1 O -0.000000 -0.032054 0.220322 -0.000000 0.005430 0.006771 876 2 H 0.000000 1.487997 -0.699803 -0.000000 -0.014110 -0.002455 877 3 H -0.000000 -1.229543 -1.109892 0.000000 0.008681 -0.004315 878 879 880 881 QMD Run Information 882 ------------------- 883 Time elapsed (fs) : 3.144550 884 Kin. energy (a.u.): 13 0.000264 885 Pot. energy (a.u.): 13 -76.009999 886 Tot. energy (a.u.): 13 -76.009735 887 Target temp. (K) : 13 200.00 888 Current temp. (K) : 13 55.59 889 Dipole (a.u.) : 13 3.060069E-16 1.293468E-01 -8.862372E-01 890 891 892 893 NWChem DFT Module 894 ----------------- 895 896 897 898 Caching 1-el integrals 899 Time after variat. SCF: 1.5 900 Time prior to 1st pass: 1.5 901 902 903 Total DFT energy = -76.009980909856 904 One electron energy = -123.270306404807 905 Coulomb energy = 46.901628196908 906 Exchange-Corr. energy = -8.966314610731 907 Nuclear repulsion energy = 9.325011908774 908 909 Numeric. integr. density = 0.000000000000 910 911 Total iterative time = 0.0s 912 913 914 915 916 DFT ENERGY GRADIENTS 917 918 atom coordinates gradient 919 x y z x y z 920 1 O 0.000000 -0.032226 0.220700 0.000000 0.003842 0.008573 921 2 H 0.000000 1.489349 -0.703581 -0.000000 -0.012455 -0.003761 922 3 H -0.000000 -1.228159 -1.112111 0.000000 0.008613 -0.004812 923 924 925 926 QMD Run Information 927 ------------------- 928 Time elapsed (fs) : 3.386438 929 Kin. energy (a.u.): 14 0.000206 930 Pot. energy (a.u.): 14 -76.009981 931 Tot. energy (a.u.): 14 -76.009775 932 Target temp. (K) : 14 200.00 933 Current temp. (K) : 14 43.34 934 Dipole (a.u.) : 14 -4.912852E-18 1.299554E-01 -8.877906E-01 935 936 937 938 NWChem DFT Module 939 ----------------- 940 941 942 943 Caching 1-el integrals 944 Time after variat. SCF: 1.6 945 Time prior to 1st pass: 1.6 946 947 948 Total DFT energy = -76.009966772622 949 One electron energy = -123.246886070233 950 Coulomb energy = 46.889665538877 951 Exchange-Corr. energy = -8.964812622229 952 Nuclear repulsion energy = 9.312066380961 953 954 Numeric. integr. density = 0.000000000000 955 956 Total iterative time = 0.0s 957 958 959 960 961 DFT ENERGY GRADIENTS 962 963 atom coordinates gradient 964 x y z x y z 965 1 O -0.000000 -0.032419 0.221063 0.000000 0.002009 0.010539 966 2 H 0.000000 1.491449 -0.707306 -0.000000 -0.010440 -0.005207 967 3 H -0.000000 -1.227196 -1.114154 0.000000 0.008431 -0.005331 968 969 970 971 QMD Run Information 972 ------------------- 973 Time elapsed (fs) : 3.628326 974 Kin. energy (a.u.): 15 0.000187 975 Pot. energy (a.u.): 15 -76.009967 976 Tot. energy (a.u.): 15 -76.009780 977 Target temp. (K) : 15 200.00 978 Current temp. (K) : 15 39.32 979 Dipole (a.u.) : 15 -6.402626E-16 1.306096E-01 -8.892147E-01 980 981 982 983 NWChem DFT Module 984 ----------------- 985 986 987 988 Caching 1-el integrals 989 Time after variat. SCF: 1.7 990 Time prior to 1st pass: 1.7 991 992 993 Total DFT energy = -76.009959355867 994 One electron energy = -123.227395938332 995 Coulomb energy = 46.879802084908 996 Exchange-Corr. energy = -8.963572128301 997 Nuclear repulsion energy = 9.301206625858 998 999 Numeric. integr. density = 0.000000000000 1000 1001 Total iterative time = 0.0s 1002 1003 1004 1005 1006 DFT ENERGY GRADIENTS 1007 1008 atom coordinates gradient 1009 x y z x y z 1010 1 O -0.000000 -0.032573 0.221310 0.000000 0.000508 0.012067 1011 2 H 0.000000 1.493560 -0.709910 -0.000000 -0.008713 -0.006347 1012 3 H -0.000000 -1.226863 -1.115464 0.000000 0.008205 -0.005719 1013 1014 1015 1016 QMD Run Information 1017 ------------------- 1018 Time elapsed (fs) : 3.870215 1019 Kin. energy (a.u.): 16 0.000118 1020 Pot. energy (a.u.): 16 -76.009959 1021 Tot. energy (a.u.): 16 -76.009841 1022 Target temp. (K) : 16 200.00 1023 Current temp. (K) : 16 24.88 1024 Dipole (a.u.) : 16 -1.272283E-15 1.311073E-01 -8.901172E-01 1025 1026 1027 1028 NWChem DFT Module 1029 ----------------- 1030 1031 1032 1033 Caching 1-el integrals 1034 Time after variat. SCF: 1.8 1035 Time prior to 1st pass: 1.8 1036 1037 1038 Total DFT energy = -76.009955467462 1039 One electron energy = -123.205726979596 1040 Coulomb energy = 46.868912890185 1041 Exchange-Corr. energy = -8.962198815302 1042 Nuclear repulsion energy = 9.289057437251 1043 1044 Numeric. integr. density = 0.000000000000 1045 1046 Total iterative time = 0.0s 1047 1048 1049 1050 1051 DFT ENERGY GRADIENTS 1052 1053 atom coordinates gradient 1054 x y z x y z 1055 1 O -0.000000 -0.032737 0.221527 0.000000 -0.001134 0.013655 1056 2 H 0.000000 1.496273 -0.712300 -0.000000 -0.006746 -0.007547 1057 3 H -0.000000 -1.226971 -1.116524 0.000000 0.007880 -0.006108 1058 1059 1060 1061 QMD Run Information 1062 ------------------- 1063 Time elapsed (fs) : 4.112103 1064 Kin. energy (a.u.): 17 0.000138 1065 Pot. energy (a.u.): 17 -76.009955 1066 Tot. energy (a.u.): 17 -76.009818 1067 Target temp. (K) : 17 200.00 1068 Current temp. (K) : 17 28.95 1069 Dipole (a.u.) : 17 3.072936E-16 1.316223E-01 -8.908426E-01 1070 1071 1072 1073 NWChem DFT Module 1074 ----------------- 1075 1076 1077 1078 Caching 1-el integrals 1079 Time after variat. SCF: 1.9 1080 Time prior to 1st pass: 1.9 1081 1082 1083 Total DFT energy = -76.009952847128 1084 One electron energy = -123.182064920939 1085 Coulomb energy = 46.857101228850 1086 Exchange-Corr. energy = -8.960706654967 1087 Nuclear repulsion energy = 9.275717499927 1088 1089 Numeric. integr. density = 0.000000000000 1090 1091 Total iterative time = 0.0s 1092 1093 1094 1095 1096 DFT ENERGY GRADIENTS 1097 1098 atom coordinates gradient 1099 x y z x y z 1100 1 O -0.000000 -0.032910 0.221713 0.000000 -0.002894 0.015284 1101 2 H 0.000000 1.499575 -0.714448 -0.000000 -0.004560 -0.008790 1102 3 H -0.000000 -1.227533 -1.117321 0.000000 0.007454 -0.006493 1103 1104 1105 1106 QMD Run Information 1107 ------------------- 1108 Time elapsed (fs) : 4.353992 1109 Kin. energy (a.u.): 18 0.000143 1110 Pot. energy (a.u.): 18 -76.009953 1111 Tot. energy (a.u.): 18 -76.009810 1112 Target temp. (K) : 18 200.00 1113 Current temp. (K) : 18 30.13 1114 Dipole (a.u.) : 18 2.640657E-16 1.321445E-01 -8.913758E-01 1115 1116 1117 1118 NWChem DFT Module 1119 ----------------- 1120 1121 1122 1123 Caching 1-el integrals 1124 Time after variat. SCF: 2.0 1125 Time prior to 1st pass: 2.0 1126 1127 1128 Total DFT energy = -76.009950612356 1129 One electron energy = -123.158523000988 1130 Coulomb energy = 46.845427139284 1131 Exchange-Corr. energy = -8.959229772750 1132 Nuclear repulsion energy = 9.262375022098 1133 1134 Numeric. integr. density = 0.000000000000 1135 1136 Total iterative time = 0.0s 1137 1138 1139 1140 1141 DFT ENERGY GRADIENTS 1142 1143 atom coordinates gradient 1144 x y z x y z 1145 1 O -0.000000 -0.033075 0.221848 0.000000 -0.004612 0.016802 1146 2 H 0.000000 1.503181 -0.716147 -0.000000 -0.002351 -0.009961 1147 3 H -0.000000 -1.228512 -1.117775 0.000000 0.006963 -0.006841 1148 1149 1150 1151 QMD Run Information 1152 ------------------- 1153 Time elapsed (fs) : 4.595880 1154 Kin. energy (a.u.): 19 0.000197 1155 Pot. energy (a.u.): 19 -76.009951 1156 Tot. energy (a.u.): 19 -76.009754 1157 Target temp. (K) : 19 200.00 1158 Current temp. (K) : 19 41.47 1159 Dipole (a.u.) : 19 1.189642E-15 1.326251E-01 -8.916620E-01 1160 1161 1162 1163 NWChem DFT Module 1164 ----------------- 1165 1166 1167 1168 Caching 1-el integrals 1169 Time after variat. SCF: 2.1 1170 Time prior to 1st pass: 2.1 1171 1172 1173 Total DFT energy = -76.009946629536 1174 One electron energy = -123.131098286755 1175 Coulomb energy = 46.831906105255 1176 Exchange-Corr. energy = -8.957516067536 1177 Nuclear repulsion energy = 9.246761619500 1178 1179 Numeric. integr. density = 0.000000000000 1180 1181 Total iterative time = 0.0s 1182 1183 1184 1185 1186 DFT ENERGY GRADIENTS 1187 1188 atom coordinates gradient 1189 x y z x y z 1190 1 O -0.000000 -0.033260 0.221950 -0.000000 -0.006571 0.018450 1191 2 H 0.000000 1.507744 -0.717628 -0.000000 0.000257 -0.011244 1192 3 H -0.000000 -1.230136 -1.117916 0.000000 0.006313 -0.007206 1193 1194 1195 1196 QMD Run Information 1197 ------------------- 1198 Time elapsed (fs) : 4.837769 1199 Kin. energy (a.u.): 20 0.000282 1200 Pot. energy (a.u.): 20 -76.009947 1201 Tot. energy (a.u.): 20 -76.009665 1202 Target temp. (K) : 20 200.00 1203 Current temp. (K) : 20 59.33 1204 Dipole (a.u.) : 20 1.197842E-16 1.331460E-01 -8.917207E-01 1205 1206 1207 1208 NWChem DFT Module 1209 ----------------- 1210 1211 1212 1213 Caching 1-el integrals 1214 Time after variat. SCF: 2.2 1215 Time prior to 1st pass: 2.2 1216 1217 1218 Total DFT energy = -76.009941031637 1219 One electron energy = -123.105507450957 1220 Coulomb energy = 46.819383617533 1221 Exchange-Corr. energy = -8.955926658586 1222 Nuclear repulsion energy = 9.232109460372 1223 1224 Numeric. integr. density = 0.000000000000 1225 1226 Total iterative time = 0.0s 1227 1228 1229 1230 1231 DFT ENERGY GRADIENTS 1232 1233 atom coordinates gradient 1234 x y z x y z 1235 1 O -0.000000 -0.033426 0.221990 0.000000 -0.008358 0.019868 1236 2 H 0.000000 1.512363 -0.718515 -0.000000 0.002727 -0.012361 1237 3 H -0.000000 -1.232130 -1.117664 0.000000 0.005631 -0.007506 1238 1239 1240 1241 QMD Run Information 1242 ------------------- 1243 Time elapsed (fs) : 5.079657 1244 Kin. energy (a.u.): 21 0.000248 1245 Pot. energy (a.u.): 21 -76.009941 1246 Tot. energy (a.u.): 21 -76.009693 1247 Target temp. (K) : 21 200.00 1248 Current temp. (K) : 21 52.27 1249 Dipole (a.u.) : 21 2.839045E-16 1.335865E-01 -8.914982E-01 1250 1251 1252 1253 NWChem DFT Module 1254 ----------------- 1255 1256 1257 1258 Caching 1-el integrals 1259 Time after variat. SCF: 2.3 1260 Time prior to 1st pass: 2.3 1261 1262 1263 Total DFT energy = -76.009936949656 1264 One electron energy = -123.082018619210 1265 Coulomb energy = 46.807989908974 1266 Exchange-Corr. energy = -8.954476953042 1267 Nuclear repulsion energy = 9.218568713622 1268 1269 Numeric. integr. density = 0.000000000000 1270 1271 Total iterative time = 0.0s 1272 1273 1274 1275 1276 DFT ENERGY GRADIENTS 1277 1278 atom coordinates gradient 1279 x y z x y z 1280 1 O -0.000000 -0.033569 0.221963 0.000000 -0.009960 0.021034 1281 2 H 0.000000 1.517015 -0.718751 -0.000000 0.005044 -0.013298 1282 3 H -0.000000 -1.234516 -1.116986 0.000000 0.004916 -0.007736 1283 1284 1285 1286 QMD Run Information 1287 ------------------- 1288 Time elapsed (fs) : 5.321546 1289 Kin. energy (a.u.): 22 0.000339 1290 Pot. energy (a.u.): 22 -76.009937 1291 Tot. energy (a.u.): 22 -76.009598 1292 Target temp. (K) : 22 200.00 1293 Current temp. (K) : 22 71.34 1294 Dipole (a.u.) : 22 -6.846539E-16 1.339447E-01 -8.909757E-01 1295 1296 1297 1298 NWChem DFT Module 1299 ----------------- 1300 1301 1302 1303 Caching 1-el integrals 1304 Time after variat. SCF: 2.4 1305 Time prior to 1st pass: 2.4 1306 1307 1308 Total DFT energy = -76.009936817171 1309 One electron energy = -123.059105071875 1310 Coulomb energy = 46.796998976434 1311 Exchange-Corr. energy = -8.953073306467 1312 Nuclear repulsion energy = 9.205242584736 1313 1314 Numeric. integr. density = 0.000000000000 1315 1316 Total iterative time = 0.0s 1317 1318 1319 1320 1321 DFT ENERGY GRADIENTS 1322 1323 atom coordinates gradient 1324 x y z x y z 1325 1 O -0.000000 -0.033696 0.221853 0.000000 -0.011486 0.022005 1326 2 H 0.000000 1.522068 -0.718244 -0.000000 0.007378 -0.014105 1327 3 H -0.000000 -1.237548 -1.115753 0.000000 0.004108 -0.007900 1328 1329 1330 1331 QMD Run Information 1332 ------------------- 1333 Time elapsed (fs) : 5.563434 1334 Kin. energy (a.u.): 23 0.000318 1335 Pot. energy (a.u.): 23 -76.009937 1336 Tot. energy (a.u.): 23 -76.009619 1337 Target temp. (K) : 23 200.00 1338 Current temp. (K) : 23 66.96 1339 Dipole (a.u.) : 23 9.824940E-17 1.342391E-01 -8.900625E-01 1340 1341 1342 1343 NWChem DFT Module 1344 ----------------- 1345 1346 1347 1348 Caching 1-el integrals 1349 Time after variat. SCF: 2.5 1350 Time prior to 1st pass: 2.5 1351 1352 1353 Total DFT energy = -76.009944866905 1354 One electron energy = -123.041419445304 1355 Coulomb energy = 46.788672274295 1356 Exchange-Corr. energy = -8.952003890613 1357 Nuclear repulsion energy = 9.194806194718 1358 1359 Numeric. integr. density = 0.000000000000 1360 1361 Total iterative time = 0.0s 1362 1363 1364 1365 1366 DFT ENERGY GRADIENTS 1367 1368 atom coordinates gradient 1369 x y z x y z 1370 1 O -0.000000 -0.033780 0.221673 -0.000000 -0.012631 0.022568 1371 2 H 0.000000 1.526560 -0.716999 -0.000000 0.009275 -0.014610 1372 3 H -0.000000 -1.240699 -1.114138 0.000000 0.003356 -0.007959 1373 1374 1375 1376 QMD Run Information 1377 ------------------- 1378 Time elapsed (fs) : 5.805322 1379 Kin. energy (a.u.): 24 0.000255 1380 Pot. energy (a.u.): 24 -76.009945 1381 Tot. energy (a.u.): 24 -76.009690 1382 Target temp. (K) : 24 200.00 1383 Current temp. (K) : 24 53.66 1384 Dipole (a.u.) : 24 1.992202E-17 1.343967E-01 -8.888869E-01 1385 1386 1387 1388 NWChem DFT Module 1389 ----------------- 1390 1391 1392 1393 Caching 1-el integrals 1394 Time after variat. SCF: 2.6 1395 Time prior to 1st pass: 2.6 1396 1397 1398 Total DFT energy = -76.009965650700 1399 One electron energy = -123.031354325805 1400 Coulomb energy = 46.784490212888 1401 Exchange-Corr. energy = -8.951452254643 1402 Nuclear repulsion energy = 9.188350716860 1403 1404 Numeric. integr. density = 0.000000000000 1405 1406 Total iterative time = 0.0s 1407 1408 1409 1410 1411 DFT ENERGY GRADIENTS 1412 1413 atom coordinates gradient 1414 x y z x y z 1415 1 O -0.000000 -0.033813 0.221444 0.000000 -0.013294 0.022676 1416 2 H 0.000000 1.529994 -0.715172 -0.000000 0.010548 -0.014774 1417 3 H -0.000000 -1.243611 -1.112328 0.000000 0.002746 -0.007902 1418 1419 1420 1421 QMD Run Information 1422 ------------------- 1423 Time elapsed (fs) : 6.047211 1424 Kin. energy (a.u.): 25 0.000227 1425 Pot. energy (a.u.): 25 -76.009966 1426 Tot. energy (a.u.): 25 -76.009739 1427 Target temp. (K) : 25 200.00 1428 Current temp. (K) : 25 47.75 1429 Dipole (a.u.) : 25 7.892376E-16 1.344313E-01 -8.875759E-01 1430 1431 1432 1433 NWChem DFT Module 1434 ----------------- 1435 1436 1437 1438 Caching 1-el integrals 1439 Time after variat. SCF: 2.8 1440 Time prior to 1st pass: 2.8 1441 1442 1443 Total DFT energy = -76.010003736906 1444 One electron energy = -123.026239495349 1445 Coulomb energy = 46.782217452948 1446 Exchange-Corr. energy = -8.951148479802 1447 Nuclear repulsion energy = 9.185166785296 1448 1449 Numeric. integr. density = 0.000000000000 1450 1451 Total iterative time = 0.0s 1452 1453 1454 1455 1456 DFT ENERGY GRADIENTS 1457 1458 atom coordinates gradient 1459 x y z x y z 1460 1 O -0.000000 -0.033800 0.221152 0.000000 -0.013554 0.022381 1461 2 H 0.000000 1.532679 -0.712665 -0.000000 0.011333 -0.014638 1462 3 H -0.000000 -1.246505 -1.110201 0.000000 0.002222 -0.007742 1463 1464 1465 1466 QMD Run Information 1467 ------------------- 1468 Time elapsed (fs) : 6.289099 1469 Kin. energy (a.u.): 26 0.000266 1470 Pot. energy (a.u.): 26 -76.010004 1471 Tot. energy (a.u.): 26 -76.009738 1472 Target temp. (K) : 26 200.00 1473 Current temp. (K) : 26 56.04 1474 Dipole (a.u.) : 26 4.493494E-16 1.342800E-01 -8.860611E-01 1475 1476 1477 1478 NWChem DFT Module 1479 ----------------- 1480 1481 1482 1483 Caching 1-el integrals 1484 Time after variat. SCF: 2.9 1485 Time prior to 1st pass: 2.9 1486 1487 1488 Total DFT energy = -76.010059351566 1489 One electron energy = -123.026748668872 1490 Coulomb energy = 46.782708337000 1491 Exchange-Corr. energy = -8.951192208601 1492 Nuclear repulsion energy = 9.185173188907 1493 1494 Numeric. integr. density = 0.000000000000 1495 1496 Total iterative time = 0.0s 1497 1498 1499 1500 1501 DFT ENERGY GRADIENTS 1502 1503 atom coordinates gradient 1504 x y z x y z 1505 1 O -0.000000 -0.033743 0.220802 0.000000 -0.013432 0.021694 1506 2 H 0.000000 1.534610 -0.709530 -0.000000 0.011642 -0.014218 1507 3 H -0.000000 -1.249350 -1.107788 0.000000 0.001790 -0.007477 1508 1509 1510 1511 QMD Run Information 1512 ------------------- 1513 Time elapsed (fs) : 6.530988 1514 Kin. energy (a.u.): 27 0.000263 1515 Pot. energy (a.u.): 27 -76.010059 1516 Tot. energy (a.u.): 27 -76.009797 1517 Target temp. (K) : 27 200.00 1518 Current temp. (K) : 27 55.32 1519 Dipole (a.u.) : 27 7.910275E-16 1.340082E-01 -8.843664E-01 1520 1521 1522 1523 NWChem DFT Module 1524 ----------------- 1525 1526 1527 1528 Caching 1-el integrals 1529 Time after variat. SCF: 3.0 1530 Time prior to 1st pass: 3.0 1531 1532 1533 Total DFT energy = -76.010135442277 1534 One electron energy = -123.033818948264 1535 Coulomb energy = 46.787080763362 1536 Exchange-Corr. energy = -8.951710883039 1537 Nuclear repulsion energy = 9.188313625665 1538 1539 Numeric. integr. density = 0.000000000000 1540 1541 Total iterative time = 0.0s 1542 1543 1544 1545 1546 DFT ENERGY GRADIENTS 1547 1548 atom coordinates gradient 1549 x y z x y z 1550 1 O -0.000000 -0.033637 0.220370 0.000000 -0.012928 0.020593 1551 2 H 0.000000 1.535941 -0.705547 -0.000000 0.011513 -0.013496 1552 3 H -0.000000 -1.252353 -1.104913 0.000000 0.001415 -0.007096 1553 1554 1555 1556 QMD Run Information 1557 ------------------- 1558 Time elapsed (fs) : 6.772876 1559 Kin. energy (a.u.): 28 0.000412 1560 Pot. energy (a.u.): 28 -76.010135 1561 Tot. energy (a.u.): 28 -76.009723 1562 Target temp. (K) : 28 200.00 1563 Current temp. (K) : 28 86.76 1564 Dipole (a.u.) : 28 2.860211E-16 1.336039E-01 -8.823873E-01 1565 1566 1567 1568 NWChem DFT Module 1569 ----------------- 1570 1571 1572 1573 Caching 1-el integrals 1574 Time after variat. SCF: 3.1 1575 Time prior to 1st pass: 3.1 1576 1577 1578 Total DFT energy = -76.010225580967 1579 One electron energy = -123.045769283210 1580 Coulomb energy = 46.793658941737 1581 Exchange-Corr. energy = -8.952510255622 1582 Nuclear repulsion energy = 9.194395016129 1583 1584 Numeric. integr. density = 0.000000000000 1585 1586 Total iterative time = 0.0s 1587 1588 1589 1590 1591 DFT ENERGY GRADIENTS 1592 1593 atom coordinates gradient 1594 x y z x y z 1595 1 O -0.000000 -0.033490 0.219875 0.000000 -0.012061 0.019108 1596 2 H 0.000000 1.536628 -0.700904 -0.000000 0.010945 -0.012500 1597 3 H -0.000000 -1.255381 -1.101704 0.000000 0.001116 -0.006608 1598 1599 1600 1601 QMD Run Information 1602 ------------------- 1603 Time elapsed (fs) : 7.014765 1604 Kin. energy (a.u.): 29 0.000465 1605 Pot. energy (a.u.): 29 -76.010226 1606 Tot. energy (a.u.): 29 -76.009761 1607 Target temp. (K) : 29 200.00 1608 Current temp. (K) : 29 97.83 1609 Dipole (a.u.) : 29 9.910634E-16 1.330638E-01 -8.801667E-01 1610 1611 1612 1613 NWChem DFT Module 1614 ----------------- 1615 1616 1617 1618 Caching 1-el integrals 1619 Time after variat. SCF: 3.2 1620 Time prior to 1st pass: 3.2 1621 1622 1623 Total DFT energy = -76.010323265724 1624 One electron energy = -123.062452387478 1625 Coulomb energy = 46.802624508515 1626 Exchange-Corr. energy = -8.953608133428 1627 Nuclear repulsion energy = 9.203112746668 1628 1629 Numeric. integr. density = 0.000000000000 1630 1631 Total iterative time = 0.0s 1632 1633 1634 1635 1636 DFT ENERGY GRADIENTS 1637 1638 atom coordinates gradient 1639 x y z x y z 1640 1 O -0.000000 -0.033306 0.219330 -0.000000 -0.010865 0.017296 1641 2 H 0.000000 1.536707 -0.695725 -0.000000 0.009973 -0.011266 1642 3 H -0.000000 -1.258381 -1.098234 0.000000 0.000892 -0.006030 1643 1644 1645 1646 QMD Run Information 1647 ------------------- 1648 Time elapsed (fs) : 7.256653 1649 Kin. energy (a.u.): 30 0.000521 1650 Pot. energy (a.u.): 30 -76.010323 1651 Tot. energy (a.u.): 30 -76.009803 1652 Target temp. (K) : 30 200.00 1653 Current temp. (K) : 30 109.59 1654 Dipole (a.u.) : 30 -1.094888E-16 1.324042E-01 -8.777708E-01 1655 1656 1657 1658 NWChem DFT Module 1659 ----------------- 1660 1661 1662 1663 Caching 1-el integrals 1664 Time after variat. SCF: 3.3 1665 Time prior to 1st pass: 3.3 1666 1667 1668 Total DFT energy = -76.010426351707 1669 One electron energy = -123.084195831161 1670 Coulomb energy = 46.814163922514 1671 Exchange-Corr. energy = -8.955026735152 1672 Nuclear repulsion energy = 9.214632292092 1673 1674 Numeric. integr. density = 0.000000000000 1675 1676 Total iterative time = 0.0s 1677 1678 1679 1680 1681 DFT ENERGY GRADIENTS 1682 1683 atom coordinates gradient 1684 x y z x y z 1685 1 O -0.000000 -0.033081 0.218715 0.000000 -0.009302 0.015100 1686 2 H 0.000000 1.536240 -0.689828 -0.000000 0.008574 -0.009756 1687 3 H -0.000000 -1.261487 -1.094366 0.000000 0.000729 -0.005344 1688 1689 1690 1691 QMD Run Information 1692 ------------------- 1693 Time elapsed (fs) : 7.498541 1694 Kin. energy (a.u.): 31 0.000655 1695 Pot. energy (a.u.): 31 -76.010426 1696 Tot. energy (a.u.): 31 -76.009771 1697 Target temp. (K) : 31 200.00 1698 Current temp. (K) : 31 137.93 1699 Dipole (a.u.) : 31 -5.285292E-16 1.316005E-01 -8.751026E-01 1700 1701 1702 1703 NWChem DFT Module 1704 ----------------- 1705 1706 1707 1708 Caching 1-el integrals 1709 Time after variat. SCF: 3.4 1710 Time prior to 1st pass: 3.4 1711 1712 1713 Total DFT energy = -76.010520264821 1714 One electron energy = -123.108732096491 1715 Coulomb energy = 46.827084819016 1716 Exchange-Corr. energy = -8.956618079123 1717 Nuclear repulsion energy = 9.227745091778 1718 1719 Numeric. integr. density = 0.000000000000 1720 1721 Total iterative time = 0.0s 1722 1723 1724 1725 1726 DFT ENERGY GRADIENTS 1727 1728 atom coordinates gradient 1729 x y z x y z 1730 1 O -0.000000 -0.032837 0.218082 0.000000 -0.007526 0.012726 1731 2 H 0.000000 1.535345 -0.683733 -0.000000 0.006895 -0.008113 1732 3 H -0.000000 -1.264464 -1.090424 0.000000 0.000631 -0.004612 1733 1734 1735 1736 QMD Run Information 1737 ------------------- 1738 Time elapsed (fs) : 7.740430 1739 Kin. energy (a.u.): 32 0.000767 1740 Pot. energy (a.u.): 32 -76.010520 1741 Tot. energy (a.u.): 32 -76.009753 1742 Target temp. (K) : 32 200.00 1743 Current temp. (K) : 32 161.54 1744 Dipole (a.u.) : 32 -4.195567E-16 1.307269E-01 -8.723857E-01 1745 1746 1747 1748 NWChem DFT Module 1749 ----------------- 1750 1751 1752 1753 Caching 1-el integrals 1754 Time after variat. SCF: 3.5 1755 Time prior to 1st pass: 3.5 1756 1757 1758 Total DFT energy = -76.010609548473 1759 One electron energy = -123.138759912293 1760 Coulomb energy = 46.842791632205 1761 Exchange-Corr. energy = -8.958549918095 1762 Nuclear repulsion energy = 9.243908649709 1763 1764 Numeric. integr. density = 0.000000000000 1765 1766 Total iterative time = 0.0s 1767 1768 1769 1770 1771 DFT ENERGY GRADIENTS 1772 1773 atom coordinates gradient 1774 x y z x y z 1775 1 O -0.000000 -0.032545 0.217352 0.000000 -0.005325 0.009885 1776 2 H 0.000000 1.533984 -0.676674 -0.000000 0.004747 -0.006141 1777 3 H -0.000000 -1.267723 -1.085895 0.000000 0.000578 -0.003744 1778 1779 1780 1781 QMD Run Information 1782 ------------------- 1783 Time elapsed (fs) : 7.982318 1784 Kin. energy (a.u.): 33 0.001037 1785 Pot. energy (a.u.): 33 -76.010610 1786 Tot. energy (a.u.): 33 -76.009572 1787 Target temp. (K) : 33 200.00 1788 Current temp. (K) : 33 218.32 1789 Dipole (a.u.) : 33 -9.134529E-16 1.296893E-01 -8.692765E-01 1790 1791 1792 1793 NWChem DFT Module 1794 ----------------- 1795 1796 1797 1798 Caching 1-el integrals 1799 Time after variat. SCF: 3.6 1800 Time prior to 1st pass: 3.6 1801 1802 1803 Total DFT energy = -76.010684234142 1804 One electron energy = -123.175086372262 1805 Coulomb energy = 46.861783953612 1806 Exchange-Corr. energy = -8.960891274883 1807 Nuclear repulsion energy = 9.263509459391 1808 1809 Numeric. integr. density = 0.000000000000 1810 1811 Total iterative time = 0.0s 1812 1813 1814 1815 1816 DFT ENERGY GRADIENTS 1817 1818 atom coordinates gradient 1819 x y z x y z 1820 1 O -0.000000 -0.032200 0.216498 0.000000 -0.002611 0.006481 1821 2 H 0.000000 1.532184 -0.668403 -0.000000 0.002053 -0.003770 1822 3 H -0.000000 -1.271411 -1.080599 0.000000 0.000558 -0.002710 1823 1824 1825 1826 QMD Run Information 1827 ------------------- 1828 Time elapsed (fs) : 8.224207 1829 Kin. energy (a.u.): 34 0.001289 1830 Pot. energy (a.u.): 34 -76.010684 1831 Tot. energy (a.u.): 34 -76.009396 1832 Target temp. (K) : 34 200.00 1833 Current temp. (K) : 34 271.29 1834 Dipole (a.u.) : 34 9.624349E-17 1.284178E-01 -8.656204E-01 1835 1836 1837 1838 NWChem DFT Module 1839 ----------------- 1840 1841 1842 1843 Caching 1-el integrals 1844 Time after variat. SCF: 3.7 1845 Time prior to 1st pass: 3.7 1846 1847 1848 Total DFT energy = -76.010726814186 1849 One electron energy = -123.215095861640 1850 Coulomb energy = 46.882681448974 1851 Exchange-Corr. energy = -8.963465416509 1852 Nuclear repulsion energy = 9.285153014989 1853 1854 Numeric. integr. density = 0.000000000000 1855 1856 Total iterative time = 0.0s 1857 1858 1859 1860 1861 DFT ENERGY GRADIENTS 1862 1863 atom coordinates gradient 1864 x y z x y z 1865 1 O -0.000000 -0.031823 0.215565 0.000000 0.000446 0.002725 1866 2 H 0.000000 1.530154 -0.659393 -0.000000 -0.001008 -0.001152 1867 3 H -0.000000 -1.275365 -1.074814 0.000000 0.000562 -0.001573 1868 1869 1870 1871 QMD Run Information 1872 ------------------- 1873 Time elapsed (fs) : 8.466095 1874 Kin. energy (a.u.): 35 0.001420 1875 Pot. energy (a.u.): 35 -76.010727 1876 Tot. energy (a.u.): 35 -76.009307 1877 Target temp. (K) : 35 200.00 1878 Current temp. (K) : 35 298.96 1879 Dipole (a.u.) : 35 -1.314502E-15 1.269992E-01 -8.616148E-01 1880 1881 1882 1883 NWChem DFT Module 1884 ----------------- 1885 1886 1887 1888 Caching 1-el integrals 1889 Time after variat. SCF: 3.8 1890 Time prior to 1st pass: 3.8 1891 1892 1893 Total DFT energy = -76.010726552280 1894 One electron energy = -123.258529713896 1895 Coulomb energy = 46.905373893974 1896 Exchange-Corr. energy = -8.966256253840 1897 Nuclear repulsion energy = 9.308685521482 1898 1899 Numeric. integr. density = 0.000000000000 1900 1901 Total iterative time = 0.0s 1902 1903 1904 1905 1906 DFT ENERGY GRADIENTS 1907 1908 atom coordinates gradient 1909 x y z x y z 1910 1 O -0.000000 -0.031415 0.214544 0.000000 0.003846 -0.001394 1911 2 H 0.000000 1.528010 -0.649555 -0.000000 -0.004421 0.001718 1912 3 H -0.000000 -1.279687 -1.068449 0.000000 0.000575 -0.000324 1913 1914 1915 1916 QMD Run Information 1917 ------------------- 1918 Time elapsed (fs) : 8.707984 1919 Kin. energy (a.u.): 36 0.001649 1920 Pot. energy (a.u.): 36 -76.010727 1921 Tot. energy (a.u.): 36 -76.009078 1922 Target temp. (K) : 36 200.00 1923 Current temp. (K) : 36 347.11 1924 Dipole (a.u.) : 36 3.991195E-16 1.254251E-01 -8.571934E-01 1925 1926 1927 1928 NWChem DFT Module 1929 ----------------- 1930 1931 1932 1933 Caching 1-el integrals 1934 Time after variat. SCF: 3.9 1935 Time prior to 1st pass: 3.9 1936 1937 1938 Total DFT energy = -76.010678869704 1939 One electron energy = -123.300900443208 1940 Coulomb energy = 46.927546894777 1941 Exchange-Corr. energy = -8.968976212141 1942 Nuclear repulsion energy = 9.331650890868 1943 1944 Numeric. integr. density = 0.000000000000 1945 1946 Total iterative time = 0.0s 1947 1948 1949 1950 1951 DFT ENERGY GRADIENTS 1952 1953 atom coordinates gradient 1954 x y z x y z 1955 1 O -0.000000 -0.031018 0.213520 0.000000 0.007242 -0.005486 1956 2 H 0.000000 1.526089 -0.639731 -0.000000 -0.007821 0.004558 1957 3 H -0.000000 -1.284075 -1.062015 0.000000 0.000578 0.000927 1958 1959 1960 1961 QMD Run Information 1962 ------------------- 1963 Time elapsed (fs) : 8.949872 1964 Kin. energy (a.u.): 37 0.001581 1965 Pot. energy (a.u.): 37 -76.010679 1966 Tot. energy (a.u.): 37 -76.009098 1967 Target temp. (K) : 37 200.00 1968 Current temp. (K) : 37 332.74 1969 Dipole (a.u.) : 37 -1.519723E-15 1.238439E-01 -8.527095E-01 1970 1971 1972 1973 NWChem DFT Module 1974 ----------------- 1975 1976 1977 1978 Caching 1-el integrals 1979 Time after variat. SCF: 4.0 1980 Time prior to 1st pass: 4.0 1981 1982 1983 Total DFT energy = -76.010589619012 1984 One electron energy = -123.340607000857 1985 Coulomb energy = 46.948395390534 1986 Exchange-Corr. energy = -8.971523980927 1987 Nuclear repulsion energy = 9.353145972237 1988 1989 Numeric. integr. density = 0.000000000000 1990 1991 Total iterative time = 0.0s 1992 1993 1994 1995 1996 DFT ENERGY GRADIENTS 1997 1998 atom coordinates gradient 1999 x y z x y z 2000 1 O -0.000000 -0.030643 0.212510 0.000000 0.010485 -0.009425 2001 2 H 0.000000 1.524587 -0.630112 -0.000000 -0.011040 0.007271 2002 3 H -0.000000 -1.288514 -1.055603 0.000000 0.000555 0.002154 2003 2004 2005 2006 QMD Run Information 2007 ------------------- 2008 Time elapsed (fs) : 9.191760 2009 Kin. energy (a.u.): 38 0.001556 2010 Pot. energy (a.u.): 38 -76.010590 2011 Tot. energy (a.u.): 38 -76.009034 2012 Target temp. (K) : 38 200.00 2013 Current temp. (K) : 38 327.47 2014 Dipole (a.u.) : 38 1.674018E-16 1.223078E-01 -8.482298E-01 2015 2016 2017 2018 NWChem DFT Module 2019 ----------------- 2020 2021 2022 2023 Caching 1-el integrals 2024 Time after variat. SCF: 4.1 2025 Time prior to 1st pass: 4.1 2026 2027 2028 Total DFT energy = -76.010470454288 2029 One electron energy = -123.375932693364 2030 Coulomb energy = 46.967052312399 2031 Exchange-Corr. energy = -8.973790893689 2032 Nuclear repulsion energy = 9.372200820367 2033 2034 Numeric. integr. density = 0.000000000000 2035 2036 Total iterative time = 0.0s 2037 2038 2039 2040 2041 DFT ENERGY GRADIENTS 2042 2043 atom coordinates gradient 2044 x y z x y z 2045 1 O -0.000000 -0.030306 0.211536 0.000000 0.013401 -0.013071 2046 2 H 0.000000 1.523690 -0.620926 -0.000000 -0.013889 0.009746 2047 3 H -0.000000 -1.292965 -1.049333 0.000000 0.000488 0.003325 2048 2049 2050 2051 QMD Run Information 2052 ------------------- 2053 Time elapsed (fs) : 9.433649 2054 Kin. energy (a.u.): 39 0.001493 2055 Pot. energy (a.u.): 39 -76.010470 2056 Tot. energy (a.u.): 39 -76.008978 2057 Target temp. (K) : 39 200.00 2058 Current temp. (K) : 39 314.23 2059 Dipole (a.u.) : 39 -7.369862E-16 1.208791E-01 -8.438435E-01 2060 2061 2062 2063 NWChem DFT Module 2064 ----------------- 2065 2066 2067 2068 Caching 1-el integrals 2069 Time after variat. SCF: 4.2 2070 Time prior to 1st pass: 4.2 2071 2072 2073 Total DFT energy = -76.010331852107 2074 One electron energy = -123.406402098024 2075 Coulomb energy = 46.983303262609 2076 Exchange-Corr. energy = -8.975747953751 2077 Nuclear repulsion energy = 9.388514937058 2078 2079 Numeric. integr. density = 0.000000000000 2080 2081 Total iterative time = 0.0s 2082 2083 2084 2085 2086 DFT ENERGY GRADIENTS 2087 2088 atom coordinates gradient 2089 x y z x y z 2090 1 O -0.000000 -0.030009 0.210588 0.000000 0.015912 -0.016403 2091 2 H 0.000000 1.523540 -0.612096 -0.000000 -0.016273 0.011956 2092 3 H -0.000000 -1.297530 -1.043124 0.000000 0.000361 0.004448 2093 2094 2095 2096 QMD Run Information 2097 ------------------- 2098 Time elapsed (fs) : 9.675537 2099 Kin. energy (a.u.): 40 0.001412 2100 Pot. energy (a.u.): 40 -76.010332 2101 Tot. energy (a.u.): 40 -76.008920 2102 Target temp. (K) : 40 200.00 2103 Current temp. (K) : 40 297.25 2104 Dipole (a.u.) : 40 -6.549621E-16 1.195733E-01 -8.394989E-01 2105 2106 2107 2108 NWChem DFT Module 2109 ----------------- 2110 2111 2112 2113 Caching 1-el integrals 2114 Time after variat. SCF: 4.3 2115 Time prior to 1st pass: 4.3 2116 2117 2118 Total DFT energy = -76.010195098416 2119 One electron energy = -123.429588291364 2120 Coulomb energy = 46.995888694348 2121 Exchange-Corr. energy = -8.977240780315 2122 Nuclear repulsion energy = 9.400745278915 2123 2124 Numeric. integr. density = 0.000000000000 2125 2126 Total iterative time = 0.0s 2127 2128 2129 2130 2131 DFT ENERGY GRADIENTS 2132 2133 atom coordinates gradient 2134 x y z x y z 2135 1 O -0.000000 -0.029774 0.209721 0.000000 0.017777 -0.019185 2136 2 H 0.000000 1.524267 -0.604138 -0.000000 -0.017944 0.013730 2137 3 H -0.000000 -1.301996 -1.037315 0.000000 0.000166 0.005455 2138 2139 2140 2141 QMD Run Information 2142 ------------------- 2143 Time elapsed (fs) : 9.917426 2144 Kin. energy (a.u.): 41 0.001112 2145 Pot. energy (a.u.): 41 -76.010195 2146 Tot. energy (a.u.): 41 -76.009083 2147 Target temp. (K) : 41 200.00 2148 Current temp. (K) : 41 234.12 2149 Dipole (a.u.) : 41 -1.415721E-15 1.184934E-01 -8.354400E-01 2150 2151 2152 2153 NWChem DFT Module 2154 ----------------- 2155 2156 2157 2158 Caching 1-el integrals 2159 Time after variat. SCF: 4.4 2160 Time prior to 1st pass: 4.4 2161 2162 2163 Total DFT energy = -76.010073945055 2164 One electron energy = -123.445059287751 2165 Coulomb energy = 47.004657002860 2166 Exchange-Corr. energy = -8.978254610488 2167 Nuclear repulsion energy = 9.408582950324 2168 2169 Numeric. integr. density = 0.000000000000 2170 2171 Total iterative time = 0.0s 2172 2173 2174 2175 2176 DFT ENERGY GRADIENTS 2177 2178 atom coordinates gradient 2179 x y z x y z 2180 1 O -0.000000 -0.029604 0.208938 0.000000 0.018918 -0.021377 2181 2 H 0.000000 1.525945 -0.597093 -0.000000 -0.018813 0.015036 2182 3 H -0.000000 -1.306373 -1.031927 0.000000 -0.000105 0.006341 2183 2184 2185 2186 QMD Run Information 2187 ------------------- 2188 Time elapsed (fs) : 10.159314 2189 Kin. energy (a.u.): 42 0.000953 2190 Pot. energy (a.u.): 42 -76.010074 2191 Tot. energy (a.u.): 42 -76.009121 2192 Target temp. (K) : 42 200.00 2193 Current temp. (K) : 42 200.66 2194 Dipole (a.u.) : 42 -1.450549E-15 1.176595E-01 -8.316677E-01 2195 2196 2197 2198 NWChem DFT Module 2199 ----------------- 2200 2201 2202 2203 Caching 1-el integrals 2204 Time after variat. SCF: 4.5 2205 Time prior to 1st pass: 4.5 2206 2207 2208 Total DFT energy = -76.009967500523 2209 One electron energy = -123.453353405727 2210 Coulomb energy = 47.009868638914 2211 Exchange-Corr. energy = -8.978805358646 2212 Nuclear repulsion energy = 9.412322624936 2213 2214 Numeric. integr. density = 0.000000000000 2215 2216 Total iterative time = 0.0s 2217 2218 2219 2220 2221 DFT ENERGY GRADIENTS 2222 2223 atom coordinates gradient 2224 x y z x y z 2225 1 O -0.000000 -0.029489 0.208178 0.000000 0.019347 -0.023113 2226 2 H 0.000000 1.528791 -0.590429 -0.000000 -0.018863 0.015945 2227 3 H -0.000000 -1.311033 -1.026540 0.000000 -0.000484 0.007168 2228 2229 2230 2231 QMD Run Information 2232 ------------------- 2233 Time elapsed (fs) : 10.401203 2234 Kin. energy (a.u.): 43 0.001023 2235 Pot. energy (a.u.): 43 -76.009968 2236 Tot. energy (a.u.): 43 -76.008945 2237 Target temp. (K) : 43 200.00 2238 Current temp. (K) : 43 215.29 2239 Dipole (a.u.) : 43 -2.933361E-15 1.170509E-01 -8.279266E-01 2240 2241 2242 2243 NWChem DFT Module 2244 ----------------- 2245 2246 2247 2248 Caching 1-el integrals 2249 Time after variat. SCF: 4.7 2250 Time prior to 1st pass: 4.7 2251 2252 2253 Total DFT energy = -76.009890379466 2254 One electron energy = -123.453364367614 2255 Coulomb energy = 47.010863104369 2256 Exchange-Corr. energy = -8.978824099088 2257 Nuclear repulsion energy = 9.411434982868 2258 2259 Numeric. integr. density = 0.000000000000 2260 2261 Total iterative time = 0.0s 2262 2263 2264 2265 2266 DFT ENERGY GRADIENTS 2267 2268 atom coordinates gradient 2269 x y z x y z 2270 1 O -0.000000 -0.029444 0.207519 0.000000 0.018993 -0.024210 2271 2 H 0.000000 1.532568 -0.584811 -0.000000 -0.018051 0.016360 2272 3 H -0.000000 -1.315534 -1.021692 0.000000 -0.000942 0.007850 2273 2274 2275 2276 QMD Run Information 2277 ------------------- 2278 Time elapsed (fs) : 10.643091 2279 Kin. energy (a.u.): 44 0.000840 2280 Pot. energy (a.u.): 44 -76.009890 2281 Tot. energy (a.u.): 44 -76.009050 2282 Target temp. (K) : 44 200.00 2283 Current temp. (K) : 44 176.84 2284 Dipole (a.u.) : 44 -3.363915E-15 1.167331E-01 -8.245805E-01 2285 2286 2287 2288 NWChem DFT Module 2289 ----------------- 2290 2291 2292 2293 Caching 1-el integrals 2294 Time after variat. SCF: 4.8 2295 Time prior to 1st pass: 4.8 2296 2297 2298 Total DFT energy = -76.009838197852 2299 One electron energy = -123.445615281160 2300 Coulomb energy = 47.008185152316 2301 Exchange-Corr. energy = -8.978380836241 2302 Nuclear repulsion energy = 9.405972767234 2303 2304 Numeric. integr. density = 0.000000000000 2305 2306 Total iterative time = 0.0s 2307 2308 2309 2310 2311 DFT ENERGY GRADIENTS 2312 2313 atom coordinates gradient 2314 x y z x y z 2315 1 O -0.000000 -0.029463 0.206927 0.000000 0.017863 -0.024752 2316 2 H 0.000000 1.537429 -0.579960 -0.000000 -0.016362 0.016327 2317 3 H -0.000000 -1.320090 -1.017159 0.000000 -0.001501 0.008425 2318 2319 2320 2321 QMD Run Information 2322 ------------------- 2323 Time elapsed (fs) : 10.884979 2324 Kin. energy (a.u.): 45 0.000836 2325 Pot. energy (a.u.): 45 -76.009838 2326 Tot. energy (a.u.): 45 -76.009002 2327 Target temp. (K) : 45 200.00 2328 Current temp. (K) : 45 176.06 2329 Dipole (a.u.) : 45 -2.815306E-15 1.167134E-01 -8.214249E-01 2330 2331 2332 2333 NWChem DFT Module 2334 ----------------- 2335 2336 2337 2338 Caching 1-el integrals 2339 Time after variat. SCF: 4.9 2340 Time prior to 1st pass: 4.9 2341 2342 2343 Total DFT energy = -76.009809310156 2344 One electron energy = -123.430099255370 2345 Coulomb energy = 47.001060122733 2346 Exchange-Corr. energy = -8.977379408469 2347 Nuclear repulsion energy = 9.396609230949 2348 2349 Numeric. integr. density = 0.000000000000 2350 2351 Total iterative time = 0.0s 2352 2353 2354 2355 2356 DFT ENERGY GRADIENTS 2357 2358 atom coordinates gradient 2359 x y z x y z 2360 1 O -0.000000 -0.029541 0.206444 0.000000 0.016108 -0.024709 2361 2 H 0.000000 1.542958 -0.576182 -0.000000 -0.013981 0.015878 2362 3 H -0.000000 -1.324375 -1.013267 0.000000 -0.002127 0.008831 2363 2364 2365 2366 QMD Run Information 2367 ------------------- 2368 Time elapsed (fs) : 11.126868 2369 Kin. energy (a.u.): 46 0.000754 2370 Pot. energy (a.u.): 46 -76.009809 2371 Tot. energy (a.u.): 46 -76.009055 2372 Target temp. (K) : 46 200.00 2373 Current temp. (K) : 46 158.80 2374 Dipole (a.u.) : 46 -3.814501E-15 1.169133E-01 -8.188219E-01 2375 2376 2377 2378 NWChem DFT Module 2379 ----------------- 2380 2381 2382 2383 Caching 1-el integrals 2384 Time after variat. SCF: 5.0 2385 Time prior to 1st pass: 5.0 2386 2387 2388 Total DFT energy = -76.009792999227 2389 One electron energy = -123.407966017433 2390 Coulomb energy = 46.990959651031 2391 Exchange-Corr. energy = -8.976002952735 2392 Nuclear repulsion energy = 9.383216319909 2393 2394 Numeric. integr. density = 0.000000000000 2395 2396 Total iterative time = 0.0s 2397 2398 2399 2400 2401 DFT ENERGY GRADIENTS 2402 2403 atom coordinates gradient 2404 x y z x y z 2405 1 O -0.000000 -0.029677 0.206036 0.000000 0.013721 -0.024179 2406 2 H 0.000000 1.549379 -0.573195 -0.000000 -0.010875 0.015058 2407 3 H -0.000000 -1.328638 -1.009774 0.000000 -0.002846 0.009120 2408 2409 2410 2411 QMD Run Information 2412 ------------------- 2413 Time elapsed (fs) : 11.368756 2414 Kin. energy (a.u.): 47 0.000707 2415 Pot. energy (a.u.): 47 -76.009793 2416 Tot. energy (a.u.): 47 -76.009086 2417 Target temp. (K) : 47 200.00 2418 Current temp. (K) : 47 148.75 2419 Dipole (a.u.) : 47 -4.507990E-15 1.173840E-01 -8.164576E-01 2420 2421 2422 2423 NWChem DFT Module 2424 ----------------- 2425 2426 2427 2428 Caching 1-el integrals 2429 Time after variat. SCF: 5.1 2430 Time prior to 1st pass: 5.1 2431 2432 2433 Total DFT energy = -76.009779928796 2434 One electron energy = -123.380830552491 2435 Coulomb energy = 46.978282585648 2436 Exchange-Corr. energy = -8.974309612813 2437 Nuclear repulsion energy = 9.367077650860 2438 2439 Numeric. integr. density = 0.000000000000 2440 2441 Total iterative time = 0.0s 2442 2443 2444 2445 2446 DFT ENERGY GRADIENTS 2447 2448 atom coordinates gradient 2449 x y z x y z 2450 1 O -0.000000 -0.029856 0.205721 0.000000 0.010960 -0.023251 2451 2 H 0.000000 1.556192 -0.571104 -0.000000 -0.007349 0.013976 2452 3 H -0.000000 -1.332622 -1.006874 0.000000 -0.003611 0.009275 2453 2454 2455 2456 QMD Run Information 2457 ------------------- 2458 Time elapsed (fs) : 11.610645 2459 Kin. energy (a.u.): 48 0.000785 2460 Pot. energy (a.u.): 48 -76.009780 2461 Tot. energy (a.u.): 48 -76.008995 2462 Target temp. (K) : 48 200.00 2463 Current temp. (K) : 48 165.31 2464 Dipole (a.u.) : 48 -6.998804E-15 1.180439E-01 -8.145020E-01 2465 2466 2467 2468 NWChem DFT Module 2469 ----------------- 2470 2471 2472 2473 Caching 1-el integrals 2474 Time after variat. SCF: 5.2 2475 Time prior to 1st pass: 5.2 2476 2477 2478 Total DFT energy = -76.009760549342 2479 One electron energy = -123.349213836316 2480 Coulomb energy = 46.963308179740 2481 Exchange-Corr. energy = -8.972333877311 2482 Nuclear repulsion energy = 9.348478984545 2483 2484 Numeric. integr. density = 0.000000000000 2485 2486 Total iterative time = 0.0s 2487 2488 2489 2490 2491 DFT ENERGY GRADIENTS 2492 2493 atom coordinates gradient 2494 x y z x y z 2495 1 O -0.000000 -0.030071 0.205488 0.000000 0.007900 -0.021985 2496 2 H 0.000000 1.563384 -0.569779 -0.000000 -0.003472 0.012678 2497 3 H -0.000000 -1.336397 -1.004487 0.000000 -0.004428 0.009307 2498 2499 2500 2501 QMD Run Information 2502 ------------------- 2503 Time elapsed (fs) : 11.852533 2504 Kin. energy (a.u.): 49 0.000584 2505 Pot. energy (a.u.): 49 -76.009761 2506 Tot. energy (a.u.): 49 -76.009176 2507 Target temp. (K) : 49 200.00 2508 Current temp. (K) : 49 123.04 2509 Dipole (a.u.) : 49 -7.789995E-15 1.188695E-01 -8.128941E-01 2510 2511 2512 2513 NWChem DFT Module 2514 ----------------- 2515 2516 2517 2518 Caching 1-el integrals 2519 Time after variat. SCF: 5.3 2520 Time prior to 1st pass: 5.3 2521 2522 2523 Total DFT energy = -76.009728736715 2524 One electron energy = -123.315282644617 2525 Coulomb energy = 46.947092021860 2526 Exchange-Corr. energy = -8.970212733521 2527 Nuclear repulsion energy = 9.328674619564 2528 2529 Numeric. integr. density = 0.000000000000 2530 2531 Total iterative time = 0.0s 2532 2533 2534 2535 2536 DFT ENERGY GRADIENTS 2537 2538 atom coordinates gradient 2539 x y z x y z 2540 1 O -0.000000 -0.030307 0.205335 0.000000 0.004769 -0.020501 2541 2 H 0.000000 1.570554 -0.569173 -0.000000 0.000490 0.011275 2542 3 H -0.000000 -1.339826 -1.002668 0.000000 -0.005259 0.009225 2543 2544 2545 2546 QMD Run Information 2547 ------------------- 2548 Time elapsed (fs) : 12.094422 2549 Kin. energy (a.u.): 50 0.000561 2550 Pot. energy (a.u.): 50 -76.009729 2551 Tot. energy (a.u.): 50 -76.009168 2552 Target temp. (K) : 50 200.00 2553 Current temp. (K) : 50 118.02 2554 Dipole (a.u.) : 50 -9.409552E-15 1.197895E-01 -8.116640E-01 2555 2556 2557 2558 NWChem DFT Module 2559 ----------------- 2560 2561 2562 2563 Caching 1-el integrals 2564 Time after variat. SCF: 5.4 2565 Time prior to 1st pass: 5.4 2566 2567 2568 Total DFT energy = -76.009680138851 2569 One electron energy = -123.279318768115 2570 Coulomb energy = 46.929784047798 2571 Exchange-Corr. energy = -8.967963968577 2572 Nuclear repulsion energy = 9.307818550043 2573 2574 Numeric. integr. density = 0.000000000000 2575 2576 Total iterative time = 0.0s 2577 2578 2579 2580 2581 DFT ENERGY GRADIENTS 2582 2583 atom coordinates gradient 2584 x y z x y z 2585 1 O -0.000000 -0.030559 0.205252 0.000000 0.001609 -0.018832 2586 2 H 0.000000 1.577711 -0.569180 -0.000000 0.004503 0.009792 2587 3 H -0.000000 -1.342974 -1.001348 0.000000 -0.006112 0.009040 2588 2589 2590 2591 QMD Run Information 2592 ------------------- 2593 Time elapsed (fs) : 12.336310 2594 Kin. energy (a.u.): 51 0.000534 2595 Pot. energy (a.u.): 51 -76.009680 2596 Tot. energy (a.u.): 51 -76.009146 2597 Target temp. (K) : 51 200.00 2598 Current temp. (K) : 51 112.44 2599 Dipole (a.u.) : 51 -8.958064E-15 1.207858E-01 -8.107592E-01 2600 2601 2602 2603 NWChem DFT Module 2604 ----------------- 2605 2606 2607 2608 Caching 1-el integrals 2609 Time after variat. SCF: 5.5 2610 Time prior to 1st pass: 5.5 2611 2612 2613 Total DFT energy = -76.009614581093 2614 One electron energy = -123.242842956566 2615 Coulomb energy = 46.912131690187 2616 Exchange-Corr. energy = -8.965683440130 2617 Nuclear repulsion energy = 9.286780125416 2618 2619 Numeric. integr. density = 0.000000000000 2620 2621 Total iterative time = 0.0s 2622 2623 2624 2625 2626 DFT ENERGY GRADIENTS 2627 2628 atom coordinates gradient 2629 x y z x y z 2630 1 O -0.000000 -0.030816 0.205234 0.000000 -0.001435 -0.017063 2631 2 H 0.000000 1.584599 -0.569719 -0.000000 0.008397 0.008299 2632 3 H -0.000000 -1.345780 -1.000524 0.000000 -0.006962 0.008764 2633 2634 2635 2636 QMD Run Information 2637 ------------------- 2638 Time elapsed (fs) : 12.578198 2639 Kin. energy (a.u.): 52 0.000518 2640 Pot. energy (a.u.): 52 -76.009615 2641 Tot. energy (a.u.): 52 -76.009097 2642 Target temp. (K) : 52 200.00 2643 Current temp. (K) : 52 109.02 2644 Dipole (a.u.) : 52 -1.034445E-14 1.218043E-01 -8.101717E-01 2645 2646 2647 2648 NWChem DFT Module 2649 ----------------- 2650 2651 2652 2653 Caching 1-el integrals 2654 Time after variat. SCF: 5.6 2655 Time prior to 1st pass: 5.6 2656 2657 2658 Total DFT energy = -76.009537245830 2659 One electron energy = -123.207701749546 2660 Coulomb energy = 46.895039776251 2661 Exchange-Corr. energy = -8.963486894622 2662 Nuclear repulsion energy = 9.266611622086 2663 2664 Numeric. integr. density = 0.000000000000 2665 2666 Total iterative time = 0.0s 2667 2668 2669 2670 2671 DFT ENERGY GRADIENTS 2672 2673 atom coordinates gradient 2674 x y z x y z 2675 1 O -0.000000 -0.031064 0.205274 0.000000 -0.004211 -0.015290 2676 2 H 0.000000 1.590906 -0.570695 -0.000000 0.011985 0.006875 2677 3 H -0.000000 -1.348159 -1.000188 0.000000 -0.007774 0.008415 2678 2679 2680 2681 QMD Run Information 2682 ------------------- 2683 Time elapsed (fs) : 12.820087 2684 Kin. energy (a.u.): 53 0.000294 2685 Pot. energy (a.u.): 53 -76.009537 2686 Tot. energy (a.u.): 53 -76.009244 2687 Target temp. (K) : 53 200.00 2688 Current temp. (K) : 53 61.80 2689 Dipole (a.u.) : 53 -1.151692E-14 1.227839E-01 -8.098930E-01 2690 2691 2692 2693 NWChem DFT Module 2694 ----------------- 2695 2696 2697 2698 Caching 1-el integrals 2699 Time after variat. SCF: 5.7 2700 Time prior to 1st pass: 5.7 2701 2702 2703 Total DFT energy = -76.009482160523 2704 One electron energy = -123.183971493000 2705 Coulomb energy = 46.883442796508 2706 Exchange-Corr. energy = -8.962006776032 2707 Nuclear repulsion energy = 9.253053312001 2708 2709 Numeric. integr. density = 0.000000000000 2710 2711 Total iterative time = 0.0s 2712 2713 2714 2715 2716 DFT ENERGY GRADIENTS 2717 2718 atom coordinates gradient 2719 x y z x y z 2720 1 O -0.000000 -0.031230 0.205349 0.000000 -0.005967 -0.014023 2721 2 H 0.000000 1.594886 -0.571720 -0.000000 0.014290 0.005914 2722 3 H -0.000000 -1.349507 -1.000340 0.000000 -0.008323 0.008108 2723 2724 2725 2726 QMD Run Information 2727 ------------------- 2728 Time elapsed (fs) : 13.061975 2729 Kin. energy (a.u.): 54 0.000145 2730 Pot. energy (a.u.): 54 -76.009482 2731 Tot. energy (a.u.): 54 -76.009338 2732 Target temp. (K) : 54 200.00 2733 Current temp. (K) : 54 30.44 2734 Dipole (a.u.) : 54 -1.491738E-14 1.234305E-01 -8.099339E-01 2735 2736 2737 2738 NWChem DFT Module 2739 ----------------- 2740 2741 2742 2743 Caching 1-el integrals 2744 Time after variat. SCF: 5.8 2745 Time prior to 1st pass: 5.8 2746 2747 2748 Total DFT energy = -76.009441397068 2749 One electron energy = -123.163917877284 2750 Coulomb energy = 46.873548551558 2751 Exchange-Corr. energy = -8.960753811685 2752 Nuclear repulsion energy = 9.241681740343 2753 2754 Numeric. integr. density = 0.000000000000 2755 2756 Total iterative time = 0.0s 2757 2758 2759 2760 2761 DFT ENERGY GRADIENTS 2762 2763 atom coordinates gradient 2764 x y z x y z 2765 1 O -0.000000 -0.031367 0.205466 0.000000 -0.007326 -0.012855 2766 2 H 0.000000 1.597905 -0.573006 -0.000000 0.016115 0.005092 2767 3 H -0.000000 -1.350345 -1.000914 0.000000 -0.008789 0.007763 2768 2769 2770 2771 QMD Run Information 2772 ------------------- 2773 Time elapsed (fs) : 13.303864 2774 Kin. energy (a.u.): 55 0.000086 2775 Pot. energy (a.u.): 55 -76.009441 2776 Tot. energy (a.u.): 55 -76.009356 2777 Target temp. (K) : 55 200.00 2778 Current temp. (K) : 55 18.01 2779 Dipole (a.u.) : 55 -1.573770E-14 1.239721E-01 -8.102466E-01 2780 2781 2782 2783 NWChem DFT Module 2784 ----------------- 2785 2786 2787 2788 Caching 1-el integrals 2789 Time after variat. SCF: 5.9 2790 Time prior to 1st pass: 5.9 2791 2792 2793 Total DFT energy = -76.009420330028 2794 One electron energy = -123.148072034048 2795 Coulomb energy = 46.865637269506 2796 Exchange-Corr. energy = -8.959763560516 2797 Nuclear repulsion energy = 9.232777995030 2798 2799 Numeric. integr. density = 0.000000000000 2800 2801 Total iterative time = 0.0s 2802 2803 2804 2805 2806 DFT ENERGY GRADIENTS 2807 2808 atom coordinates gradient 2809 x y z x y z 2810 1 O -0.000000 -0.031472 0.205619 0.000000 -0.008271 -0.011818 2811 2 H 0.000000 1.599902 -0.574490 -0.000000 0.017432 0.004424 2812 3 H -0.000000 -1.350671 -1.001867 0.000000 -0.009161 0.007394 2813 2814 2815 2816 QMD Run Information 2817 ------------------- 2818 Time elapsed (fs) : 13.545752 2819 Kin. energy (a.u.): 56 0.000077 2820 Pot. energy (a.u.): 56 -76.009420 2821 Tot. energy (a.u.): 56 -76.009343 2822 Target temp. (K) : 56 200.00 2823 Current temp. (K) : 56 16.23 2824 Dipole (a.u.) : 56 -2.018246E-14 1.243873E-01 -8.107995E-01 2825 2826 2827 2828 NWChem DFT Module 2829 ----------------- 2830 2831 2832 2833 Caching 1-el integrals 2834 Time after variat. SCF: 6.0 2835 Time prior to 1st pass: 6.0 2836 2837 2838 Total DFT energy = -76.009422242645 2839 One electron energy = -123.136492769048 2840 Coulomb energy = 46.859741070165 2841 Exchange-Corr. energy = -8.959039286569 2842 Nuclear repulsion energy = 9.226368742807 2843 2844 Numeric. integr. density = 0.000000000000 2845 2846 Total iterative time = 0.0s 2847 2848 2849 2850 2851 DFT ENERGY GRADIENTS 2852 2853 atom coordinates gradient 2854 x y z x y z 2855 1 O -0.000000 -0.031545 0.205806 0.000000 -0.008815 -0.010915 2856 2 H 0.000000 1.600883 -0.576144 -0.000000 0.018251 0.003908 2857 3 H -0.000000 -1.350495 -1.003172 0.000000 -0.009436 0.007008 2858 2859 2860 2861 QMD Run Information 2862 ------------------- 2863 Time elapsed (fs) : 13.787641 2864 Kin. energy (a.u.): 57 0.000068 2865 Pot. energy (a.u.): 57 -76.009422 2866 Tot. energy (a.u.): 57 -76.009354 2867 Target temp. (K) : 57 200.00 2868 Current temp. (K) : 57 14.39 2869 Dipole (a.u.) : 57 -2.432136E-14 1.246765E-01 -8.115759E-01 2870 2871 2872 2873 NWChem DFT Module 2874 ----------------- 2875 2876 2877 2878 Caching 1-el integrals 2879 Time after variat. SCF: 6.1 2880 Time prior to 1st pass: 6.1 2881 2882 2883 Total DFT energy = -76.009449697642 2884 One electron energy = -123.129120017187 2885 Coulomb energy = 46.856093493123 2886 Exchange-Corr. energy = -8.958603192977 2887 Nuclear repulsion energy = 9.222180019398 2888 2889 Numeric. integr. density = 0.000000000000 2890 2891 Total iterative time = 0.0s 2892 2893 2894 2895 2896 DFT ENERGY GRADIENTS 2897 2898 atom coordinates gradient 2899 x y z x y z 2900 1 O -0.000000 -0.031589 0.206034 0.000000 -0.008991 -0.010095 2901 2 H 0.000000 1.600882 -0.578050 -0.000000 0.018616 0.003513 2902 3 H -0.000000 -1.349796 -1.004891 0.000000 -0.009624 0.006582 2903 2904 2905 2906 QMD Run Information 2907 ------------------- 2908 Time elapsed (fs) : 14.029529 2909 Kin. energy (a.u.): 58 0.000086 2910 Pot. energy (a.u.): 58 -76.009450 2911 Tot. energy (a.u.): 58 -76.009364 2912 Target temp. (K) : 58 200.00 2913 Current temp. (K) : 58 18.02 2914 Dipole (a.u.) : 58 -2.702712E-14 1.248664E-01 -8.126538E-01 2915 2916 2917 2918 NWChem DFT Module 2919 ----------------- 2920 2921 2922 2923 Caching 1-el integrals 2924 Time after variat. SCF: 6.2 2925 Time prior to 1st pass: 6.2 2926 2927 2928 Total DFT energy = -76.009502891841 2929 One electron energy = -123.125456562317 2930 Coulomb energy = 46.853851530940 2931 Exchange-Corr. energy = -8.958365471443 2932 Nuclear repulsion energy = 9.220467610980 2933 2934 Numeric. integr. density = 0.000000000000 2935 2936 Total iterative time = 0.0s 2937 2938 2939 2940 2941 DFT ENERGY GRADIENTS 2942 2943 atom coordinates gradient 2944 x y z x y z 2945 1 O -0.000000 -0.031602 0.206296 0.000000 -0.008793 -0.009409 2946 2 H 0.000000 1.599871 -0.580135 -0.000000 0.018499 0.003263 2947 3 H -0.000000 -1.348579 -1.006957 0.000000 -0.009707 0.006146 2948 2949 2950 2951 QMD Run Information 2952 ------------------- 2953 Time elapsed (fs) : 14.271418 2954 Kin. energy (a.u.): 59 0.000193 2955 Pot. energy (a.u.): 59 -76.009503 2956 Tot. energy (a.u.): 59 -76.009310 2957 Target temp. (K) : 59 200.00 2958 Current temp. (K) : 59 40.59 2959 Dipole (a.u.) : 59 -3.325987E-14 1.249188E-01 -8.139233E-01 2960 2961 2962 2963 NWChem DFT Module 2964 ----------------- 2965 2966 2967 2968 Caching 1-el integrals 2969 Time after variat. SCF: 6.3 2970 Time prior to 1st pass: 6.3 2971 2972 2973 Total DFT energy = -76.009596459780 2974 One electron energy = -123.125516955169 2975 Coulomb energy = 46.853128146327 2976 Exchange-Corr. energy = -8.958341939146 2977 Nuclear repulsion energy = 9.221134288207 2978 2979 Numeric. integr. density = 0.000000000000 2980 2981 Total iterative time = 0.0s 2982 2983 2984 2985 2986 DFT ENERGY GRADIENTS 2987 2988 atom coordinates gradient 2989 x y z x y z 2990 1 O -0.000000 -0.031585 0.206658 0.000000 -0.008134 -0.008709 2991 2 H 0.000000 1.597479 -0.582933 -0.000000 0.017816 0.003113 2992 3 H -0.000000 -1.346469 -1.009908 0.000000 -0.009681 0.005596 2993 2994 2995 2996 QMD Run Information 2997 ------------------- 2998 Time elapsed (fs) : 14.513306 2999 Kin. energy (a.u.): 60 0.000259 3000 Pot. energy (a.u.): 60 -76.009596 3001 Tot. energy (a.u.): 60 -76.009338 3002 Target temp. (K) : 60 200.00 3003 Current temp. (K) : 60 54.45 3004 Dipole (a.u.) : 60 -4.000199E-14 1.248651E-01 -8.157474E-01 3005 3006 3007 3008 NWChem DFT Module 3009 ----------------- 3010 3011 3012 3013 Caching 1-el integrals 3014 Time after variat. SCF: 6.4 3015 Time prior to 1st pass: 6.4 3016 3017 3018 Total DFT energy = -76.009688486531 3019 One electron energy = -123.129277682577 3020 Coulomb energy = 46.854292370660 3021 Exchange-Corr. energy = -8.958552590459 3022 Nuclear repulsion energy = 9.223849415845 3023 3024 Numeric. integr. density = 0.000000000000 3025 3026 Total iterative time = 0.0s 3027 3028 3029 3030 3031 DFT ENERGY GRADIENTS 3032 3033 atom coordinates gradient 3034 x y z x y z 3035 1 O -0.000000 -0.031546 0.206968 0.000000 -0.007317 -0.008279 3036 2 H 0.000000 1.594742 -0.585275 -0.000000 0.016873 0.003116 3037 3 H -0.000000 -1.344346 -1.012490 0.000000 -0.009556 0.005163 3038 3039 3040 3041 QMD Run Information 3042 ------------------- 3043 Time elapsed (fs) : 14.755194 3044 Kin. energy (a.u.): 61 0.000292 3045 Pot. energy (a.u.): 61 -76.009688 3046 Tot. energy (a.u.): 61 -76.009397 3047 Target temp. (K) : 61 200.00 3048 Current temp. (K) : 61 61.46 3049 Dipole (a.u.) : 61 -4.245171E-14 1.247288E-01 -8.173832E-01 3050 3051 3052 3053 NWChem DFT Module 3054 ----------------- 3055 3056 3057 3058 Caching 1-el integrals 3059 Time after variat. SCF: 6.5 3060 Time prior to 1st pass: 6.5 3061 3062 3063 Total DFT energy = -76.009808538201 3064 One electron energy = -123.137798811438 3065 Coulomb energy = 46.857683915738 3066 Exchange-Corr. energy = -8.959059002149 3067 Nuclear repulsion energy = 9.229365359647 3068 3069 Numeric. integr. density = 0.000000000000 3070 3071 Total iterative time = 0.0s 3072 3073 3074 3075 3076 DFT ENERGY GRADIENTS 3077 3078 atom coordinates gradient 3079 x y z x y z 3080 1 O -0.000000 -0.031476 0.207343 0.000000 -0.006076 -0.007952 3081 2 H 0.000000 1.590730 -0.588057 -0.000000 0.015362 0.003260 3082 3 H -0.000000 -1.341439 -1.015656 0.000000 -0.009286 0.004691 3083 3084 3085 3086 QMD Run Information 3087 ------------------- 3088 Time elapsed (fs) : 14.997083 3089 Kin. energy (a.u.): 62 0.000403 3090 Pot. energy (a.u.): 62 -76.009809 3091 Tot. energy (a.u.): 62 -76.009406 3092 Target temp. (K) : 62 200.00 3093 Current temp. (K) : 62 84.81 3094 Dipole (a.u.) : 62 -4.678286E-14 1.244750E-01 -8.194033E-01 3095 3096 3097 3098 NWChem DFT Module 3099 ----------------- 3100 3101 3102 3103 Caching 1-el integrals 3104 Time after variat. SCF: 6.6 3105 Time prior to 1st pass: 6.6 3106 3107 3108 Total DFT energy = -76.009934566982 3109 One electron energy = -123.149758814154 3110 Coulomb energy = 46.862769586573 3111 Exchange-Corr. energy = -8.959784563130 3112 Nuclear repulsion energy = 9.236839223730 3113 3114 Numeric. integr. density = 0.000000000000 3115 3116 Total iterative time = 0.0s 3117 3118 3119 3120 3121 DFT ENERGY GRADIENTS 3122 3123 atom coordinates gradient 3124 x y z x y z 3125 1 O -0.000000 -0.031388 0.207732 0.000000 -0.004605 -0.007772 3126 2 H 0.000000 1.586029 -0.590922 -0.000000 0.013506 0.003521 3127 3 H -0.000000 -1.338130 -1.018969 0.000000 -0.008902 0.004251 3128 3129 3130 3131 QMD Run Information 3132 ------------------- 3133 Time elapsed (fs) : 15.238971 3134 Kin. energy (a.u.): 63 0.000639 3135 Pot. energy (a.u.): 63 -76.009935 3136 Tot. energy (a.u.): 63 -76.009296 3137 Target temp. (K) : 63 200.00 3138 Current temp. (K) : 63 134.43 3139 Dipole (a.u.) : 63 -5.573349E-14 1.241708E-01 -8.215334E-01 3140 3141 3142 3143 NWChem DFT Module 3144 ----------------- 3145 3146 3147 3148 Caching 1-el integrals 3149 Time after variat. SCF: 6.7 3150 Time prior to 1st pass: 6.7 3151 3152 3153 Total DFT energy = -76.010064666004 3154 One electron energy = -123.165970519667 3155 Coulomb energy = 46.870469007212 3156 Exchange-Corr. energy = -8.960841807442 3157 Nuclear repulsion energy = 9.246278653893 3158 3159 Numeric. integr. density = 0.000000000000 3160 3161 Total iterative time = 0.0s 3162 3163 3164 3165 3166 DFT ENERGY GRADIENTS 3167 3168 atom coordinates gradient 3169 x y z x y z 3170 1 O -0.000000 -0.031284 0.208150 0.000000 -0.002902 -0.007725 3171 2 H 0.000000 1.580568 -0.593993 -0.000000 0.011289 0.003889 3172 3 H -0.000000 -1.334319 -1.022530 0.000000 -0.008387 0.003836 3173 3174 3175 3176 QMD Run Information 3177 ------------------- 3178 Time elapsed (fs) : 15.480860 3179 Kin. energy (a.u.): 64 0.000753 3180 Pot. energy (a.u.): 64 -76.010065 3181 Tot. energy (a.u.): 64 -76.009312 3182 Target temp. (K) : 64 200.00 3183 Current temp. (K) : 64 158.43 3184 Dipole (a.u.) : 64 -7.327671E-14 1.238796E-01 -8.238223E-01 3185 3186 3187 3188 NWChem DFT Module 3189 ----------------- 3190 3191 3192 3193 Caching 1-el integrals 3194 Time after variat. SCF: 6.8 3195 Time prior to 1st pass: 6.8 3196 3197 3198 Total DFT energy = -76.010198132425 3199 One electron energy = -123.185218433078 3200 Coulomb energy = 46.879076542497 3201 Exchange-Corr. energy = -8.962029448732 3202 Nuclear repulsion energy = 9.257973206887 3203 3204 Numeric. integr. density = 0.000000000000 3205 3206 Total iterative time = 0.0s 3207 3208 3209 3210 3211 DFT ENERGY GRADIENTS 3212 3213 atom coordinates gradient 3214 x y z x y z 3215 1 O -0.000000 -0.031163 0.208622 0.000000 -0.000904 -0.007776 3216 2 H 0.000000 1.574120 -0.597480 -0.000000 0.008622 0.004368 3217 3 H -0.000000 -1.329792 -1.026536 0.000000 -0.007717 0.003408 3218 3219 3220 3221 QMD Run Information 3222 ------------------- 3223 Time elapsed (fs) : 15.722748 3224 Kin. energy (a.u.): 65 0.000930 3225 Pot. energy (a.u.): 65 -76.010198 3226 Tot. energy (a.u.): 65 -76.009268 3227 Target temp. (K) : 65 200.00 3228 Current temp. (K) : 65 195.80 3229 Dipole (a.u.) : 65 -9.507168E-14 1.234936E-01 -8.264698E-01 3230 3231 3232 3233 NWChem DFT Module 3234 ----------------- 3235 3236 3237 3238 Caching 1-el integrals 3239 Time after variat. SCF: 6.9 3240 Time prior to 1st pass: 6.9 3241 3242 3243 Total DFT energy = -76.010317762715 3244 One electron energy = -123.206259085118 3245 Coulomb energy = 46.888520719776 3246 Exchange-Corr. energy = -8.963326200898 3247 Nuclear repulsion energy = 9.270746803525 3248 3249 Numeric. integr. density = 0.000000000000 3250 3251 Total iterative time = 0.0s 3252 3253 3254 3255 3256 DFT ENERGY GRADIENTS 3257 3258 atom coordinates gradient 3259 x y z x y z 3260 1 O -0.000000 -0.031040 0.209117 0.000000 0.001182 -0.007907 3261 2 H 0.000000 1.567259 -0.601175 -0.000000 0.005757 0.004900 3262 3 H -0.000000 -1.324884 -1.030693 0.000000 -0.006939 0.003007 3263 3264 3265 3266 QMD Run Information 3267 ------------------- 3268 Time elapsed (fs) : 15.964637 3269 Kin. energy (a.u.): 66 0.001135 3270 Pot. energy (a.u.): 66 -76.010318 3271 Tot. energy (a.u.): 66 -76.009182 3272 Target temp. (K) : 66 200.00 3273 Current temp. (K) : 66 239.03 3274 Dipole (a.u.) : 66 -1.212492E-13 1.231182E-01 -8.292543E-01 3275 3276 3277 3278 NWChem DFT Module 3279 ----------------- 3280 3281 3282 3283 Caching 1-el integrals 3284 Time after variat. SCF: 7.1 3285 Time prior to 1st pass: 7.1 3286 3287 3288 Total DFT energy = -76.010425359169 3289 One electron energy = -123.230009261905 3290 Coulomb energy = 46.899190608722 3291 Exchange-Corr. energy = -8.964787843010 3292 Nuclear repulsion energy = 9.285181137023 3293 3294 Numeric. integr. density = 0.000000000000 3295 3296 Total iterative time = 0.0s 3297 3298 3299 3300 3301 DFT ENERGY GRADIENTS 3302 3303 atom coordinates gradient 3304 x y z x y z 3305 1 O -0.000000 -0.030913 0.209675 0.000000 0.003451 -0.008096 3306 2 H 0.000000 1.559583 -0.605411 -0.000000 0.002546 0.005497 3307 3 H -0.000000 -1.319234 -1.035317 0.000000 -0.005997 0.002599 3308 3309 3310 3311 QMD Run Information 3312 ------------------- 3313 Time elapsed (fs) : 16.206525 3314 Kin. energy (a.u.): 67 0.001216 3315 Pot. energy (a.u.): 67 -76.010425 3316 Tot. energy (a.u.): 67 -76.009209 3317 Target temp. (K) : 67 200.00 3318 Current temp. (K) : 67 256.07 3319 Dipole (a.u.) : 67 -1.608241E-13 1.227491E-01 -8.323948E-01 3320 3321 3322 3323 NWChem DFT Module 3324 ----------------- 3325 3326 3327 3328 Caching 1-el integrals 3329 Time after variat. SCF: 7.2 3330 Time prior to 1st pass: 7.2 3331 3332 3333 Total DFT energy = -76.010501602764 3334 One electron energy = -123.251891520894 3335 Coulomb energy = 46.908976972430 3336 Exchange-Corr. energy = -8.966129514181 3337 Nuclear repulsion energy = 9.298542459880 3338 3339 Numeric. integr. density = 0.000000000000 3340 3341 Total iterative time = 0.0s 3342 3343 3344 3345 3346 DFT ENERGY GRADIENTS 3347 3348 atom coordinates gradient 3349 x y z x y z 3350 1 O -0.000000 -0.030808 0.210211 0.000000 0.005467 -0.008273 3351 2 H 0.000000 1.552442 -0.609564 -0.000000 -0.000417 0.006026 3352 3 H -0.000000 -1.313763 -1.039674 0.000000 -0.005049 0.002248 3353 3354 3355 3356 QMD Run Information 3357 ------------------- 3358 Time elapsed (fs) : 16.448413 3359 Kin. energy (a.u.): 68 0.001192 3360 Pot. energy (a.u.): 68 -76.010502 3361 Tot. energy (a.u.): 68 -76.009309 3362 Target temp. (K) : 68 200.00 3363 Current temp. (K) : 68 250.97 3364 Dipole (a.u.) : 68 -2.104255E-13 1.224783E-01 -8.353960E-01 3365 3366 3367 3368 NWChem DFT Module 3369 ----------------- 3370 3371 3372 3373 Caching 1-el integrals 3374 Time after variat. SCF: 7.3 3375 Time prior to 1st pass: 7.3 3376 3377 3378 Total DFT energy = -76.010555550097 3379 One electron energy = -123.272944144597 3380 Coulomb energy = 46.918334432672 3381 Exchange-Corr. energy = -8.967416049283 3382 Nuclear repulsion energy = 9.311470211111 3383 3384 Numeric. integr. density = 0.000000000000 3385 3386 Total iterative time = 0.0s 3387 3388 3389 3390 3391 DFT ENERGY GRADIENTS 3392 3393 atom coordinates gradient 3394 x y z x y z 3395 1 O -0.000000 -0.030722 0.210771 0.000000 0.007318 -0.008405 3396 2 H 0.000000 1.545394 -0.614002 -0.000000 -0.003284 0.006487 3397 3 H -0.000000 -1.308073 -1.044110 0.000000 -0.004034 0.001918 3398 3399 3400 3401 QMD Run Information 3402 ------------------- 3403 Time elapsed (fs) : 16.690302 3404 Kin. energy (a.u.): 69 0.001294 3405 Pot. energy (a.u.): 69 -76.010556 3406 Tot. energy (a.u.): 69 -76.009261 3407 Target temp. (K) : 69 200.00 3408 Current temp. (K) : 69 272.45 3409 Dipole (a.u.) : 69 -2.709183E-13 1.222953E-01 -8.385003E-01 3410 3411 3412 3413 NWChem DFT Module 3414 ----------------- 3415 3416 3417 3418 Caching 1-el integrals 3419 Time after variat. SCF: 7.4 3420 Time prior to 1st pass: 7.4 3421 3422 3423 Total DFT energy = -76.010588751712 3424 One electron energy = -123.292456460689 3425 Coulomb energy = 46.926905274984 3426 Exchange-Corr. energy = -8.968601879509 3427 Nuclear repulsion energy = 9.323564313501 3428 3429 Numeric. integr. density = 0.000000000000 3430 3431 Total iterative time = 0.0s 3432 3433 3434 3435 3436 DFT ENERGY GRADIENTS 3437 3438 atom coordinates gradient 3439 x y z x y z 3440 1 O -0.000000 -0.030662 0.211357 0.000000 0.008937 -0.008443 3441 2 H 0.000000 1.538540 -0.618783 -0.000000 -0.005975 0.006840 3442 3 H -0.000000 -1.302175 -1.048641 0.000000 -0.002961 0.001604 3443 3444 3445 3446 QMD Run Information 3447 ------------------- 3448 Time elapsed (fs) : 16.932190 3449 Kin. energy (a.u.): 70 0.001202 3450 Pot. energy (a.u.): 70 -76.010589 3451 Tot. energy (a.u.): 70 -76.009387 3452 Target temp. (K) : 70 200.00 3453 Current temp. (K) : 70 252.98 3454 Dipole (a.u.) : 70 -3.032261E-13 1.222228E-01 -8.417202E-01 3455 3456 3457 3458 NWChem DFT Module 3459 ----------------- 3460 3461 3462 3463 Caching 1-el integrals 3464 Time after variat. SCF: 7.5 3465 Time prior to 1st pass: 7.5 3466 3467 3468 Total DFT energy = -76.010603749891 3469 One electron energy = -123.310051899872 3470 Coulomb energy = 46.934486440564 3471 Exchange-Corr. energy = -8.969662406886 3472 Nuclear repulsion energy = 9.334624116304 3473 3474 Numeric. integr. density = 0.000000000000 3475 3476 Total iterative time = 0.0s 3477 3478 3479 3480 3481 DFT ENERGY GRADIENTS 3482 3483 atom coordinates gradient 3484 x y z x y z 3485 1 O -0.000000 -0.030631 0.211986 0.000000 0.010281 -0.008339 3486 2 H 0.000000 1.531863 -0.624047 -0.000000 -0.008459 0.007048 3487 3 H -0.000000 -1.295983 -1.053360 0.000000 -0.001822 0.001291 3488 3489 3490 3491 QMD Run Information 3492 ------------------- 3493 Time elapsed (fs) : 17.174079 3494 Kin. energy (a.u.): 71 0.001218 3495 Pot. energy (a.u.): 71 -76.010604 3496 Tot. energy (a.u.): 71 -76.009386 3497 Target temp. (K) : 71 200.00 3498 Current temp. (K) : 71 256.32 3499 Dipole (a.u.) : 71 -3.326933E-13 1.222783E-01 -8.451247E-01 3500 3501 3502 3503 NWChem DFT Module 3504 ----------------- 3505 3506 3507 3508 Caching 1-el integrals 3509 Time after variat. SCF: 7.6 3510 Time prior to 1st pass: 7.6 3511 3512 3513 Total DFT energy = -76.010603554933 3514 One electron energy = -123.324064504737 3515 Coulomb energy = 46.940313039182 3516 Exchange-Corr. energy = -8.970494789398 3517 Nuclear repulsion energy = 9.343642700020 3518 3519 Numeric. integr. density = 0.000000000000 3520 3521 Total iterative time = 0.0s 3522 3523 3524 3525 3526 DFT ENERGY GRADIENTS 3527 3528 atom coordinates gradient 3529 x y z x y z 3530 1 O -0.000000 -0.030636 0.212625 0.000000 0.011213 -0.008051 3531 2 H 0.000000 1.525838 -0.629532 -0.000000 -0.010519 0.007060 3532 3 H -0.000000 -1.289878 -1.058009 0.000000 -0.000694 0.000990 3533 3534 3535 3536 QMD Run Information 3537 ------------------- 3538 Time elapsed (fs) : 17.415967 3539 Kin. energy (a.u.): 72 0.001274 3540 Pot. energy (a.u.): 72 -76.010604 3541 Tot. energy (a.u.): 72 -76.009330 3542 Target temp. (K) : 72 200.00 3543 Current temp. (K) : 72 268.19 3544 Dipole (a.u.) : 72 -3.832745E-13 1.224732E-01 -8.485242E-01 3545 3546 3547 3548 NWChem DFT Module 3549 ----------------- 3550 3551 3552 3553 Caching 1-el integrals 3554 Time after variat. SCF: 7.7 3555 Time prior to 1st pass: 7.7 3556 3557 3558 Total DFT energy = -76.010592376949 3559 One electron energy = -123.334011813830 3560 Coulomb energy = 46.943698624656 3561 Exchange-Corr. energy = -8.971017818090 3562 Nuclear repulsion energy = 9.350738630314 3563 3564 Numeric. integr. density = 0.000000000000 3565 3566 Total iterative time = 0.0s 3567 3568 3569 3570 3571 DFT ENERGY GRADIENTS 3572 3573 atom coordinates gradient 3574 x y z x y z 3575 1 O -0.000000 -0.030680 0.213307 0.000000 0.011734 -0.007506 3576 2 H 0.000000 1.520248 -0.635537 -0.000000 -0.012193 0.006837 3577 3 H -0.000000 -1.283589 -1.062823 0.000000 0.000459 0.000669 3578 3579 3580 3581 QMD Run Information 3582 ------------------- 3583 Time elapsed (fs) : 17.657856 3584 Kin. energy (a.u.): 73 0.001224 3585 Pot. energy (a.u.): 73 -76.010592 3586 Tot. energy (a.u.): 73 -76.009369 3587 Target temp. (K) : 73 200.00 3588 Current temp. (K) : 73 257.57 3589 Dipole (a.u.) : 73 -4.319911E-13 1.228134E-01 -8.521407E-01 3590 3591 3592 3593 NWChem DFT Module 3594 ----------------- 3595 3596 3597 3598 Caching 1-el integrals 3599 Time after variat. SCF: 7.8 3600 Time prior to 1st pass: 7.8 3601 3602 3603 Total DFT energy = -76.010574322132 3604 One electron energy = -123.340521981103 3605 Coulomb energy = 46.946054914897 3606 Exchange-Corr. energy = -8.971397881676 3607 Nuclear repulsion energy = 9.355290625750 3608 3609 Numeric. integr. density = 0.000000000000 3610 3611 Total iterative time = 0.0s 3612 3613 3614 3615 3616 DFT ENERGY GRADIENTS 3617 3618 atom coordinates gradient 3619 x y z x y z 3620 1 O -0.000000 -0.030763 0.213999 0.000000 0.011786 -0.006728 3621 2 H 0.000000 1.515438 -0.641778 -0.000000 -0.013357 0.006375 3622 3 H -0.000000 -1.277463 -1.067567 0.000000 0.001571 0.000353 3623 3624 3625 3626 QMD Run Information 3627 ------------------- 3628 Time elapsed (fs) : 17.899744 3629 Kin. energy (a.u.): 74 0.001244 3630 Pot. energy (a.u.): 74 -76.010574 3631 Tot. energy (a.u.): 74 -76.009330 3632 Target temp. (K) : 74 200.00 3633 Current temp. (K) : 74 261.85 3634 Dipole (a.u.) : 74 -5.451771E-13 1.233114E-01 -8.556678E-01 3635 3636 3637 3638 NWChem DFT Module 3639 ----------------- 3640 3641 3642 3643 Caching 1-el integrals 3644 Time after variat. SCF: 7.9 3645 Time prior to 1st pass: 7.9 3646 3647 3648 Total DFT energy = -76.010551578719 3649 One electron energy = -123.341988872294 3650 Coulomb energy = 46.945589979744 3651 Exchange-Corr. energy = -8.971426026647 3652 Nuclear repulsion energy = 9.357273340479 3653 3654 Numeric. integr. density = 0.000000000000 3655 3656 Total iterative time = 0.0s 3657 3658 3659 3660 3661 DFT ENERGY GRADIENTS 3662 3663 atom coordinates gradient 3664 x y z x y z 3665 1 O -0.000000 -0.030888 0.214724 0.000000 0.011361 -0.005645 3666 2 H 0.000000 1.511292 -0.648456 -0.000000 -0.014019 0.005636 3667 3 H -0.000000 -1.271337 -1.072398 0.000000 0.002658 0.000009 3668 3669 3670 3671 QMD Run Information 3672 ------------------- 3673 Time elapsed (fs) : 18.141632 3674 Kin. energy (a.u.): 75 0.001107 3675 Pot. energy (a.u.): 75 -76.010552 3676 Tot. energy (a.u.): 75 -76.009444 3677 Target temp. (K) : 75 200.00 3678 Current temp. (K) : 75 233.12 3679 Dipole (a.u.) : 75 -7.183275E-13 1.239510E-01 -8.592919E-01 3680 3681 3682 3683 NWChem DFT Module 3684 ----------------- 3685 3686 3687 3688 Caching 1-el integrals 3689 Time after variat. SCF: 8.0 3690 Time prior to 1st pass: 8.0 3691 3692 3693 Total DFT energy = -76.010525295248 3694 One electron energy = -123.338760868210 3695 Coulomb energy = 46.942847165150 3696 Exchange-Corr. energy = -8.971153672163 3697 Nuclear repulsion energy = 9.356542079975 3698 3699 Numeric. integr. density = 0.000000000000 3700 3701 Total iterative time = 0.0s 3702 3703 3704 3705 3706 DFT ENERGY GRADIENTS 3707 3708 atom coordinates gradient 3709 x y z x y z 3710 1 O -0.000000 -0.031052 0.215471 0.000000 0.010473 -0.004251 3711 2 H 0.000000 1.507898 -0.655462 -0.000000 -0.014160 0.004620 3712 3 H -0.000000 -1.265337 -1.077243 0.000000 0.003687 -0.000369 3713 3714 3715 3716 QMD Run Information 3717 ------------------- 3718 Time elapsed (fs) : 18.383521 3719 Kin. energy (a.u.): 76 0.001214 3720 Pot. energy (a.u.): 76 -76.010525 3721 Tot. energy (a.u.): 76 -76.009311 3722 Target temp. (K) : 76 200.00 3723 Current temp. (K) : 76 255.61 3724 Dipole (a.u.) : 76 -9.170899E-13 1.247225E-01 -8.629732E-01 3725 3726 3727 3728 NWChem DFT Module 3729 ----------------- 3730 3731 3732 3733 Caching 1-el integrals 3734 Time after variat. SCF: 8.1 3735 Time prior to 1st pass: 8.1 3736 3737 3738 Total DFT energy = -76.010491612800 3739 One electron energy = -123.330390704477 3740 Coulomb energy = 46.937522289206 3741 Exchange-Corr. energy = -8.970553060672 3742 Nuclear repulsion energy = 9.352929863144 3743 3744 Numeric. integr. density = 0.000000000000 3745 3746 Total iterative time = 0.0s 3747 3748 3749 3750 3751 DFT ENERGY GRADIENTS 3752 3753 atom coordinates gradient 3754 x y z x y z 3755 1 O -0.000000 -0.031267 0.216291 0.000000 0.009073 -0.002440 3756 2 H 0.000000 1.505039 -0.663277 -0.000000 -0.013789 0.003255 3757 3 H -0.000000 -1.259076 -1.082447 0.000000 0.004716 -0.000815 3758 3759 3760 3761 QMD Run Information 3762 ------------------- 3763 Time elapsed (fs) : 18.625409 3764 Kin. energy (a.u.): 77 0.001270 3765 Pot. energy (a.u.): 77 -76.010492 3766 Tot. energy (a.u.): 77 -76.009222 3767 Target temp. (K) : 77 200.00 3768 Current temp. (K) : 77 267.30 3769 Dipole (a.u.) : 77 -1.188185E-12 1.256700E-01 -8.669402E-01 3770 3771 3772 3773 NWChem DFT Module 3774 ----------------- 3775 3776 3777 3778 Caching 1-el integrals 3779 Time after variat. SCF: 8.2 3780 Time prior to 1st pass: 8.2 3781 3782 3783 Total DFT energy = -76.010450688669 3784 One electron energy = -123.317673413657 3785 Coulomb energy = 46.930099492879 3786 Exchange-Corr. energy = -8.969679141384 3787 Nuclear repulsion energy = 9.346802373492 3788 3789 Numeric. integr. density = 0.000000000000 3790 3791 Total iterative time = 0.0s 3792 3793 3794 3795 3796 DFT ENERGY GRADIENTS 3797 3798 atom coordinates gradient 3799 x y z x y z 3800 1 O -0.000000 -0.031508 0.217105 0.000000 0.007336 -0.000385 3801 2 H 0.000000 1.502975 -0.671130 -0.000000 -0.012969 0.001683 3802 3 H -0.000000 -1.253180 -1.087515 0.000000 0.005634 -0.001298 3803 3804 3805 3806 QMD Run Information 3807 ------------------- 3808 Time elapsed (fs) : 18.867298 3809 Kin. energy (a.u.): 78 0.001401 3810 Pot. energy (a.u.): 78 -76.010451 3811 Tot. energy (a.u.): 78 -76.009049 3812 Target temp. (K) : 78 200.00 3813 Current temp. (K) : 78 295.03 3814 Dipole (a.u.) : 78 -1.539053E-12 1.266855E-01 -8.708014E-01 3815 3816 3817 3818 NWChem DFT Module 3819 ----------------- 3820 3821 3822 3823 Caching 1-el integrals 3824 Time after variat. SCF: 8.3 3825 Time prior to 1st pass: 8.3 3826 3827 3828 Total DFT energy = -76.010391343020 3829 One electron energy = -123.298931354813 3830 Coulomb energy = 46.919573064135 3831 Exchange-Corr. energy = -8.968412347593 3832 Nuclear repulsion energy = 9.337379295251 3833 3834 Numeric. integr. density = 0.000000000000 3835 3836 Total iterative time = 0.0s 3837 3838 3839 3840 3841 DFT ENERGY GRADIENTS 3842 3843 atom coordinates gradient 3844 x y z x y z 3845 1 O -0.000000 -0.031806 0.218021 0.000000 0.005078 0.002183 3846 2 H 0.000000 1.501405 -0.680049 -0.000000 -0.011627 -0.000291 3847 3 H -0.000000 -1.246882 -1.093133 0.000000 0.006549 -0.001892 3848 3849 3850 3851 QMD Run Information 3852 ------------------- 3853 Time elapsed (fs) : 19.109186 3854 Kin. energy (a.u.): 79 0.001387 3855 Pot. energy (a.u.): 79 -76.010391 3856 Tot. energy (a.u.): 79 -76.009004 3857 Target temp. (K) : 79 200.00 3858 Current temp. (K) : 79 291.98 3859 Dipole (a.u.) : 79 -2.022610E-12 1.278910E-01 -8.750706E-01 3860 3861 3862 3863 NWChem DFT Module 3864 ----------------- 3865 3866 3867 3868 Caching 1-el integrals 3869 Time after variat. SCF: 8.4 3870 Time prior to 1st pass: 8.4 3871 3872 3873 Total DFT energy = -76.010318132731 3874 One electron energy = -123.277643867046 3875 Coulomb energy = 46.907951688367 3876 Exchange-Corr. energy = -8.967001693213 3877 Nuclear repulsion energy = 9.326375739160 3878 3879 Numeric. integr. density = 0.000000000000 3880 3881 Total iterative time = 0.0s 3882 3883 3884 3885 3886 DFT ENERGY GRADIENTS 3887 3888 atom coordinates gradient 3889 x y z x y z 3890 1 O -0.000000 -0.032107 0.218888 0.000000 0.002741 0.004823 3891 2 H 0.000000 1.500526 -0.688544 -0.000000 -0.010046 -0.002312 3892 3 H -0.000000 -1.241221 -1.098394 0.000000 0.007305 -0.002511 3893 3894 3895 3896 QMD Run Information 3897 ------------------- 3898 Time elapsed (fs) : 19.351075 3899 Kin. energy (a.u.): 80 0.001210 3900 Pot. energy (a.u.): 80 -76.010318 3901 Tot. energy (a.u.): 80 -76.009108 3902 Target temp. (K) : 80 200.00 3903 Current temp. (K) : 80 254.65 3904 Dipole (a.u.) : 80 -2.210729E-12 1.290444E-01 -8.790209E-01 3905 3906 3907 3908 NWChem DFT Module 3909 ----------------- 3910 3911 3912 3913 Caching 1-el integrals 3914 Time after variat. SCF: 8.5 3915 Time prior to 1st pass: 8.5 3916 3917 3918 Total DFT energy = -76.010233711320 3919 One electron energy = -123.254680731954 3920 Coulomb energy = 46.895492741105 3921 Exchange-Corr. energy = -8.965467498352 3922 Nuclear repulsion energy = 9.314421777881 3923 3924 Numeric. integr. density = 0.000000000000 3925 3926 Total iterative time = 0.0s 3927 3928 3929 3930 3931 DFT ENERGY GRADIENTS 3932 3933 atom coordinates gradient 3934 x y z x y z 3935 1 O -0.000000 -0.032400 0.219688 0.000000 0.000432 0.007445 3936 2 H 0.000000 1.500229 -0.696420 -0.000000 -0.008331 -0.004305 3937 3 H -0.000000 -1.236277 -1.103214 0.000000 0.007899 -0.003139 3938 3939 3940 3941 QMD Run Information 3942 ------------------- 3943 Time elapsed (fs) : 19.592963 3944 Kin. energy (a.u.): 81 0.001103 3945 Pot. energy (a.u.): 81 -76.010234 3946 Tot. energy (a.u.): 81 -76.009131 3947 Target temp. (K) : 81 200.00 3948 Current temp. (K) : 81 232.18 3949 Dipole (a.u.) : 81 -2.373197E-12 1.301666E-01 -8.826389E-01 3950 3951 3952 3953 NWChem DFT Module 3954 ----------------- 3955 3956 3957 3958 Caching 1-el integrals 3959 Time after variat. SCF: 8.6 3960 Time prior to 1st pass: 8.6 3961 3962 3963 Total DFT energy = -76.010143688892 3964 One electron energy = -123.231699461965 3965 Coulomb energy = 46.883220977703 3966 Exchange-Corr. energy = -8.963952195678 3967 Nuclear repulsion energy = 9.302286991048 3968 3969 Numeric. integr. density = 0.000000000000 3970 3971 Total iterative time = 0.0s 3972 3973 3974 3975 3976 DFT ENERGY GRADIENTS 3977 3978 atom coordinates gradient 3979 x y z x y z 3980 1 O -0.000000 -0.032670 0.220398 0.000000 -0.001708 0.009922 3981 2 H 0.000000 1.500391 -0.703432 -0.000000 -0.006616 -0.006164 3982 3 H -0.000000 -1.232147 -1.107478 0.000000 0.008324 -0.003758 3983 3984 3985 3986 QMD Run Information 3987 ------------------- 3988 Time elapsed (fs) : 19.834851 3989 Kin. energy (a.u.): 82 0.000715 3990 Pot. energy (a.u.): 82 -76.010144 3991 Tot. energy (a.u.): 82 -76.009428 3992 Target temp. (K) : 82 200.00 3993 Current temp. (K) : 82 150.58 3994 Dipole (a.u.) : 82 -2.676528E-12 1.311546E-01 -8.857829E-01 3995 3996 3997 3998 NWChem DFT Module 3999 ----------------- 4000 4001 4002 4003 Caching 1-el integrals 4004 Time after variat. SCF: 8.7 4005 Time prior to 1st pass: 8.7 4006 4007 4008 Total DFT energy = -76.010059817989 4009 One electron energy = -123.210898355572 4010 Coulomb energy = 46.872218500958 4011 Exchange-Corr. energy = -8.962588302825 4012 Nuclear repulsion energy = 9.291208339449 4013 4014 Numeric. integr. density = 0.000000000000 4015 4016 Total iterative time = 0.0s 4017 4018 4019 4020 4021 DFT ENERGY GRADIENTS 4022 4023 atom coordinates gradient 4024 x y z x y z 4025 1 O -0.000000 -0.032896 0.220974 0.000000 -0.003496 0.012054 4026 2 H 0.000000 1.500864 -0.709115 -0.000000 -0.005078 -0.007735 4027 3 H -0.000000 -1.229036 -1.110935 0.000000 0.008574 -0.004319 4028 4029 4030 4031 QMD Run Information 4032 ------------------- 4033 Time elapsed (fs) : 20.076740 4034 Kin. energy (a.u.): 83 0.000540 4035 Pot. energy (a.u.): 83 -76.010060 4036 Tot. energy (a.u.): 83 -76.009519 4037 Target temp. (K) : 83 200.00 4038 Current temp. (K) : 83 113.76 4039 Dipole (a.u.) : 83 -3.088232E-12 1.319564E-01 -8.882860E-01 4040 4041 4042 4043 NWChem DFT Module 4044 ----------------- 4045 4046 4047 4048 Caching 1-el integrals 4049 Time after variat. SCF: 8.8 4050 Time prior to 1st pass: 8.8 4051 4052 4053 Total DFT energy = -76.009962679965 4054 One electron energy = -123.187397181160 4055 Coulomb energy = 46.859869618219 4056 Exchange-Corr. energy = -8.961051624126 4057 Nuclear repulsion energy = 9.278616507102 4058 4059 Numeric. integr. density = 0.000000000000 4060 4061 Total iterative time = 0.0s 4062 4063 4064 4065 4066 DFT ENERGY GRADIENTS 4067 4068 atom coordinates gradient 4069 x y z x y z 4070 1 O -0.000000 -0.033132 0.221565 0.000000 -0.005361 0.014364 4071 2 H 0.000000 1.501675 -0.714930 -0.000000 -0.003367 -0.009401 4072 3 H -0.000000 -1.226101 -1.114493 0.000000 0.008728 -0.004963 4073 4074 4075 4076 QMD Run Information 4077 ------------------- 4078 Time elapsed (fs) : 20.318628 4079 Kin. energy (a.u.): 84 0.000598 4080 Pot. energy (a.u.): 84 -76.009963 4081 Tot. energy (a.u.): 84 -76.009365 4082 Target temp. (K) : 84 200.00 4083 Current temp. (K) : 84 125.82 4084 Dipole (a.u.) : 84 -3.713466E-12 1.327779E-01 -8.908116E-01 4085 4086 4087 4088 NWChem DFT Module 4089 ----------------- 4090 4091 4092 4093 Caching 1-el integrals 4094 Time after variat. SCF: 8.9 4095 Time prior to 1st pass: 8.9 4096 4097 4098 Total DFT energy = -76.009842952238 4099 One electron energy = -123.160074223951 4100 Coulomb energy = 46.845584451626 4101 Exchange-Corr. energy = -8.959269826928 4102 Nuclear repulsion energy = 9.263916647015 4103 4104 Numeric. integr. density = 0.000000000000 4105 4106 Total iterative time = 0.0s 4107 4108 4109 4110 4111 DFT ENERGY GRADIENTS 4112 4113 atom coordinates gradient 4114 x y z x y z 4115 1 O -0.000000 -0.033389 0.222203 0.000000 -0.007363 0.016969 4116 2 H 0.000000 1.502824 -0.721186 -0.000000 -0.001427 -0.011235 4117 3 H -0.000000 -1.223180 -1.118368 0.000000 0.008790 -0.005733 4118 4119 4120 4121 QMD Run Information 4122 ------------------- 4123 Time elapsed (fs) : 20.560517 4124 Kin. energy (a.u.): 85 0.000507 4125 Pot. energy (a.u.): 85 -76.009843 4126 Tot. energy (a.u.): 85 -76.009336 4127 Target temp. (K) : 85 200.00 4128 Current temp. (K) : 85 106.67 4129 Dipole (a.u.) : 85 -4.673734E-12 1.336509E-01 -8.934978E-01 4130 4131 4132 4133 NWChem DFT Module 4134 ----------------- 4135 4136 4137 4138 Caching 1-el integrals 4139 Time after variat. SCF: 9.0 4140 Time prior to 1st pass: 9.0 4141 4142 4143 Total DFT energy = -76.009734141185 4144 One electron energy = -123.136609380423 4145 Coulomb energy = 46.833373487350 4146 Exchange-Corr. energy = -8.957745427918 4147 Nuclear repulsion energy = 9.251247179807 4148 4149 Numeric. integr. density = 0.000000000000 4150 4151 Total iterative time = 0.0s 4152 4153 4154 4155 4156 DFT ENERGY GRADIENTS 4157 4158 atom coordinates gradient 4159 x y z x y z 4160 1 O -0.000000 -0.033595 0.222720 0.000000 -0.008942 0.019153 4161 2 H 0.000000 1.503926 -0.726211 -0.000000 0.000189 -0.012730 4162 3 H -0.000000 -1.221016 -1.121544 0.000000 0.008753 -0.006423 4163 4164 4165 4166 QMD Run Information 4167 ------------------- 4168 Time elapsed (fs) : 20.802405 4169 Kin. energy (a.u.): 86 0.000341 4170 Pot. energy (a.u.): 86 -76.009734 4171 Tot. energy (a.u.): 86 -76.009394 4172 Target temp. (K) : 86 200.00 4173 Current temp. (K) : 86 71.69 4174 Dipole (a.u.) : 86 -5.829626E-12 1.343327E-01 -8.956355E-01 4175 4176 4177 4178 NWChem DFT Module 4179 ----------------- 4180 4181 4182 4183 Caching 1-el integrals 4184 Time after variat. SCF: 9.2 4185 Time prior to 1st pass: 9.2 4186 4187 4188 Total DFT energy = -76.009630132268 4189 One electron energy = -123.114842367372 4190 Coulomb energy = 46.822084617266 4191 Exchange-Corr. energy = -8.956333893596 4192 Nuclear repulsion energy = 9.239461511434 4193 4194 Numeric. integr. density = 0.000000000000 4195 4196 Total iterative time = 0.0s 4197 4198 4199 4200 4201 DFT ENERGY GRADIENTS 4202 4203 atom coordinates gradient 4204 x y z x y z 4205 1 O -0.000000 -0.033771 0.223173 0.000000 -0.010265 0.021140 4206 2 H 0.000000 1.505024 -0.730564 -0.000000 0.001633 -0.014041 4207 3 H -0.000000 -1.219320 -1.124383 0.000000 0.008632 -0.007099 4208 4209 4210 4211 QMD Run Information 4212 ------------------- 4213 Time elapsed (fs) : 21.044294 4214 Kin. energy (a.u.): 87 0.000270 4215 Pot. energy (a.u.): 87 -76.009630 4216 Tot. energy (a.u.): 87 -76.009360 4217 Target temp. (K) : 87 200.00 4218 Current temp. (K) : 87 56.78 4219 Dipole (a.u.) : 87 -7.301882E-12 1.349065E-01 -8.974819E-01 4220 4221 4222 4223 NWChem DFT Module 4224 ----------------- 4225 4226 4227 4228 Caching 1-el integrals 4229 Time after variat. SCF: 9.3 4230 Time prior to 1st pass: 9.3 4231 4232 4233 Total DFT energy = -76.009535011215 4234 One electron energy = -123.095175947204 4235 Coulomb energy = 46.811919572002 4236 Exchange-Corr. energy = -8.955061515350 4237 Nuclear repulsion energy = 9.228782879337 4238 4239 Numeric. integr. density = 0.000000000000 4240 4241 Total iterative time = 0.0s 4242 4243 4244 4245 4246 DFT ENERGY GRADIENTS 4247 4248 atom coordinates gradient 4249 x y z x y z 4250 1 O -0.000000 -0.033914 0.223561 0.000000 -0.011317 0.022909 4251 2 H 0.000000 1.506051 -0.734225 -0.000000 0.002880 -0.015154 4252 3 H -0.000000 -1.218067 -1.126885 0.000000 0.008437 -0.007755 4253 4254 4255 4256 QMD Run Information 4257 ------------------- 4258 Time elapsed (fs) : 21.286182 4259 Kin. energy (a.u.): 88 0.000215 4260 Pot. energy (a.u.): 88 -76.009535 4261 Tot. energy (a.u.): 88 -76.009320 4262 Target temp. (K) : 88 200.00 4263 Current temp. (K) : 88 45.27 4264 Dipole (a.u.) : 88 -9.214615E-12 1.353679E-01 -8.990380E-01 4265 4266 4267 4268 NWChem DFT Module 4269 ----------------- 4270 4271 4272 4273 Caching 1-el integrals 4274 Time after variat. SCF: 9.4 4275 Time prior to 1st pass: 9.4 4276 4277 4278 Total DFT energy = -76.009457461831 4279 One electron energy = -123.078880889222 4280 Coulomb energy = 46.803527889995 4281 Exchange-Corr. energy = -8.954010263371 4282 Nuclear repulsion energy = 9.219905800766 4283 4284 Numeric. integr. density = 0.000000000000 4285 4286 Total iterative time = 0.0s 4287 4288 4289 4290 4291 DFT ENERGY GRADIENTS 4292 4293 atom coordinates gradient 4294 x y z x y z 4295 1 O -0.000000 -0.034017 0.223865 0.000000 -0.012041 0.024357 4296 2 H 0.000000 1.506907 -0.737009 -0.000000 0.003851 -0.016005 4297 3 H -0.000000 -1.217290 -1.128927 0.000000 0.008190 -0.008352 4298 4299 4300 4301 QMD Run Information 4302 ------------------- 4303 Time elapsed (fs) : 21.528071 4304 Kin. energy (a.u.): 89 0.000076 4305 Pot. energy (a.u.): 89 -76.009457 4306 Tot. energy (a.u.): 89 -76.009381 4307 Target temp. (K) : 89 200.00 4308 Current temp. (K) : 89 16.06 4309 Dipole (a.u.) : 89 -1.162882E-11 1.356940E-01 -9.002337E-01 4310 4311 4312 4313 NWChem DFT Module 4314 ----------------- 4315 4316 4317 4318 Caching 1-el integrals 4319 Time after variat. SCF: 9.5 4320 Time prior to 1st pass: 9.5 4321 4322 4323 Total DFT energy = -76.009401893452 4324 One electron energy = -123.066353673659 4325 Coulomb energy = 46.797106189931 4326 Exchange-Corr. energy = -8.953205020766 4327 Nuclear repulsion energy = 9.213050611042 4328 4329 Numeric. integr. density = 0.000000000000 4330 4331 Total iterative time = 0.0s 4332 4333 4334 4335 4336 DFT ENERGY GRADIENTS 4337 4338 atom coordinates gradient 4339 x y z x y z 4340 1 O -0.000000 -0.034078 0.224083 0.000000 -0.012432 0.025461 4341 2 H 0.000000 1.507543 -0.738892 -0.000000 0.004529 -0.016584 4342 3 H -0.000000 -1.216965 -1.130492 0.000000 0.007903 -0.008877 4343 4344 4345 4346 QMD Run Information 4347 ------------------- 4348 Time elapsed (fs) : 21.769959 4349 Kin. energy (a.u.): 90 0.000046 4350 Pot. energy (a.u.): 90 -76.009402 4351 Tot. energy (a.u.): 90 -76.009356 4352 Target temp. (K) : 90 200.00 4353 Current temp. (K) : 90 9.65 4354 Dipole (a.u.) : 90 -1.247670E-11 1.358843E-01 -9.010650E-01 4355 4356 4357 4358 NWChem DFT Module 4359 ----------------- 4360 4361 4362 4363 Caching 1-el integrals 4364 Time after variat. SCF: 9.6 4365 Time prior to 1st pass: 9.6 4366 4367 4368 Total DFT energy = -76.009368344047 4369 One electron energy = -123.057459583071 4370 Coulomb energy = 46.792770572067 4371 Exchange-Corr. energy = -8.952655057859 4372 Nuclear repulsion energy = 9.207975724817 4373 4374 Numeric. integr. density = 0.000000000000 4375 4376 Total iterative time = 0.0s 4377 4378 4379 4380 4381 DFT ENERGY GRADIENTS 4382 4383 atom coordinates gradient 4384 x y z x y z 4385 1 O -0.000000 -0.034098 0.224223 0.000000 -0.012508 0.026270 4386 2 H 0.000000 1.507964 -0.739958 -0.000000 0.004939 -0.016918 4387 3 H -0.000000 -1.217065 -1.131653 0.000000 0.007568 -0.009352 4388 4389 4390 4391 QMD Run Information 4392 ------------------- 4393 Time elapsed (fs) : 22.011847 4394 Kin. energy (a.u.): 91 0.000023 4395 Pot. energy (a.u.): 91 -76.009368 4396 Tot. energy (a.u.): 91 -76.009346 4397 Target temp. (K) : 91 200.00 4398 Current temp. (K) : 91 4.79 4399 Dipole (a.u.) : 91 -1.291309E-11 1.359520E-01 -9.015994E-01 4400 4401 4402 4403 NWChem DFT Module 4404 ----------------- 4405 4406 4407 4408 Caching 1-el integrals 4409 Time after variat. SCF: 9.7 4410 Time prior to 1st pass: 9.7 4411 4412 4413 Total DFT energy = -76.009350110252 4414 One electron energy = -123.048636027214 4415 Coulomb energy = 46.788340674889 4416 Exchange-Corr. energy = -8.952096833661 4417 Nuclear repulsion energy = 9.203042075733 4418 4419 Numeric. integr. density = 0.000000000000 4420 4421 Total iterative time = 0.0s 4422 4423 4424 4425 4426 DFT ENERGY GRADIENTS 4427 4428 atom coordinates gradient 4429 x y z x y z 4430 1 O -0.000000 -0.034075 0.224325 0.000000 -0.012208 0.027037 4431 2 H 0.000000 1.508273 -0.740435 -0.000000 0.005177 -0.017072 4432 3 H -0.000000 -1.217743 -1.132800 0.000000 0.007030 -0.009965 4433 4434 4435 4436 QMD Run Information 4437 ------------------- 4438 Time elapsed (fs) : 22.253736 4439 Kin. energy (a.u.): 92 0.000015 4440 Pot. energy (a.u.): 92 -76.009350 4441 Tot. energy (a.u.): 92 -76.009335 4442 Target temp. (K) : 92 200.00 4443 Current temp. (K) : 92 3.10 4444 Dipole (a.u.) : 92 -1.440066E-11 1.358666E-01 -9.019230E-01 4445 4446 4447 4448 NWChem DFT Module 4449 ----------------- 4450 4451 4452 4453 Caching 1-el integrals 4454 Time after variat. SCF: 9.8 4455 Time prior to 1st pass: 9.8 4456 4457 4458 Total DFT energy = -76.009359115528 4459 One electron energy = -123.044202021020 4460 Coulomb energy = 46.786147635050 4461 Exchange-Corr. energy = -8.951821237536 4462 Nuclear repulsion energy = 9.200516507979 4463 4464 Numeric. integr. density = 0.000000000000 4465 4466 Total iterative time = 0.0s 4467 4468 4469 4470 4471 DFT ENERGY GRADIENTS 4472 4473 atom coordinates gradient 4474 x y z x y z 4475 1 O -0.000000 -0.034009 0.224336 0.000000 -0.011588 0.027408 4476 2 H 0.000000 1.508301 -0.739982 -0.000000 0.005098 -0.016941 4477 3 H -0.000000 -1.218814 -1.133416 0.000000 0.006490 -0.010467 4478 4479 4480 4481 QMD Run Information 4482 ------------------- 4483 Time elapsed (fs) : 22.495624 4484 Kin. energy (a.u.): 93 0.000024 4485 Pot. energy (a.u.): 93 -76.009359 4486 Tot. energy (a.u.): 93 -76.009335 4487 Target temp. (K) : 93 200.00 4488 Current temp. (K) : 93 5.08 4489 Dipole (a.u.) : 93 -1.733375E-11 1.356504E-01 -9.018553E-01 4490 4491 4492 4493 NWChem DFT Module 4494 ----------------- 4495 4496 4497 4498 Caching 1-el integrals 4499 Time after variat. SCF: 9.9 4500 Time prior to 1st pass: 9.9 4501 4502 4503 Total DFT energy = -76.009390900266 4504 One electron energy = -123.044527743965 4505 Coulomb energy = 46.786188430523 4506 Exchange-Corr. energy = -8.951828202508 4507 Nuclear repulsion energy = 9.200776615684 4508 4509 Numeric. integr. density = 0.000000000000 4510 4511 Total iterative time = 0.0s 4512 4513 4514 4515 4516 DFT ENERGY GRADIENTS 4517 4518 atom coordinates gradient 4519 x y z x y z 4520 1 O -0.000000 -0.033921 0.224259 0.000000 -0.010828 0.027332 4521 2 H 0.000000 1.508074 -0.738790 -0.000000 0.004753 -0.016584 4522 3 H -0.000000 -1.219990 -1.133396 0.000000 0.006075 -0.010749 4523 4524 4525 4526 QMD Run Information 4527 ------------------- 4528 Time elapsed (fs) : 22.737513 4529 Kin. energy (a.u.): 94 0.000035 4530 Pot. energy (a.u.): 94 -76.009391 4531 Tot. energy (a.u.): 94 -76.009355 4532 Target temp. (K) : 94 200.00 4533 Current temp. (K) : 94 7.47 4534 Dipole (a.u.) : 94 -2.150681E-11 1.353820E-01 -9.014676E-01 4535 4536 4537 4538 NWChem DFT Module 4539 ----------------- 4540 4541 4542 4543 Caching 1-el integrals 4544 Time after variat. SCF: 10.0 4545 Time prior to 1st pass: 10.0 4546 4547 4548 Total DFT energy = -76.009442299049 4549 One electron energy = -123.049233590992 4550 Coulomb energy = 46.788565184867 4551 Exchange-Corr. energy = -8.952126924511 4552 Nuclear repulsion energy = 9.203353031588 4553 4554 Numeric. integr. density = 0.000000000000 4555 4556 Total iterative time = 0.0s 4557 4558 4559 4560 4561 DFT ENERGY GRADIENTS 4562 4563 atom coordinates gradient 4564 x y z x y z 4565 1 O -0.000000 -0.033810 0.224107 0.000000 -0.009918 0.026879 4566 2 H 0.000000 1.507639 -0.736929 -0.000000 0.004173 -0.016022 4567 3 H -0.000000 -1.221305 -1.132835 0.000000 0.005745 -0.010857 4568 4569 4570 4571 QMD Run Information 4572 ------------------- 4573 Time elapsed (fs) : 22.979401 4574 Kin. energy (a.u.): 95 0.000098 4575 Pot. energy (a.u.): 95 -76.009442 4576 Tot. energy (a.u.): 95 -76.009345 4577 Target temp. (K) : 95 200.00 4578 Current temp. (K) : 95 20.57 4579 Dipole (a.u.) : 95 -2.548267E-11 1.350281E-01 -9.007767E-01 4580 4581 4582 4583 NWChem DFT Module 4584 ----------------- 4585 4586 4587 4588 Caching 1-el integrals 4589 Time after variat. SCF: 10.1 4590 Time prior to 1st pass: 10.1 4591 4592 4593 Total DFT energy = -76.009526738943 4594 One electron energy = -123.060368689993 4595 Coulomb energy = 46.794715825061 4596 Exchange-Corr. energy = -8.952889426352 4597 Nuclear repulsion energy = 9.209015552341 4598 4599 Numeric. integr. density = 0.000000000000 4600 4601 Total iterative time = 0.0s 4602 4603 4604 4605 4606 DFT ENERGY GRADIENTS 4607 4608 atom coordinates gradient 4609 x y z x y z 4610 1 O -0.000000 -0.033645 0.223829 0.000000 -0.008584 0.025916 4611 2 H 0.000000 1.506887 -0.733819 -0.000000 0.003186 -0.015089 4612 3 H -0.000000 -1.223174 -1.131542 0.000000 0.005398 -0.010827 4613 4614 4615 4616 QMD Run Information 4617 ------------------- 4618 Time elapsed (fs) : 23.221290 4619 Kin. energy (a.u.): 96 0.000228 4620 Pot. energy (a.u.): 96 -76.009527 4621 Tot. energy (a.u.): 96 -76.009299 4622 Target temp. (K) : 96 200.00 4623 Current temp. (K) : 96 47.90 4624 Dipole (a.u.) : 96 -3.461778E-11 1.345380E-01 -8.996016E-01 4625 4626 4627 4628 NWChem DFT Module 4629 ----------------- 4630 4631 4632 4633 Caching 1-el integrals 4634 Time after variat. SCF: 10.2 4635 Time prior to 1st pass: 10.2 4636 4637 4638 Total DFT energy = -76.009631352230 4639 One electron energy = -123.075733332375 4640 Coulomb energy = 46.802794344494 4641 Exchange-Corr. energy = -8.953897629779 4642 Nuclear repulsion energy = 9.217205265429 4643 4644 Numeric. integr. density = 0.000000000000 4645 4646 Total iterative time = 0.0s 4647 4648 4649 4650 4651 DFT ENERGY GRADIENTS 4652 4653 atom coordinates gradient 4654 x y z x y z 4655 1 O -0.000000 -0.033444 0.223452 0.000000 -0.006973 0.024512 4656 2 H 0.000000 1.505934 -0.729770 -0.000000 0.001893 -0.013874 4657 3 H -0.000000 -1.225405 -1.129607 0.000000 0.005081 -0.010638 4658 4659 4660 4661 QMD Run Information 4662 ------------------- 4663 Time elapsed (fs) : 23.463178 4664 Kin. energy (a.u.): 97 0.000378 4665 Pot. energy (a.u.): 97 -76.009631 4666 Tot. energy (a.u.): 97 -76.009254 4667 Target temp. (K) : 97 200.00 4668 Current temp. (K) : 97 79.53 4669 Dipole (a.u.) : 97 -4.410516E-11 1.338932E-01 -8.980076E-01 4670 4671 4672 4673 NWChem DFT Module 4674 ----------------- 4675 4676 4677 4678 Caching 1-el integrals 4679 Time after variat. SCF: 10.3 4680 Time prior to 1st pass: 10.3 4681 4682 4683 Total DFT energy = -76.009761425742 4684 One electron energy = -123.097425099149 4685 Coulomb energy = 46.814181406228 4686 Exchange-Corr. energy = -8.955318718904 4687 Nuclear repulsion energy = 9.228800986083 4688 4689 Numeric. integr. density = 0.000000000000 4690 4691 Total iterative time = 0.0s 4692 4693 4694 4695 4696 DFT ENERGY GRADIENTS 4697 4698 atom coordinates gradient 4699 x y z x y z 4700 1 O -0.000000 -0.033189 0.222929 0.000000 -0.004920 0.022505 4701 2 H 0.000000 1.504729 -0.724314 -0.000000 0.000159 -0.012247 4702 3 H -0.000000 -1.228261 -1.126766 0.000000 0.004762 -0.010258 4703 4704 4705 4706 QMD Run Information 4707 ------------------- 4708 Time elapsed (fs) : 23.705066 4709 Kin. energy (a.u.): 98 0.000552 4710 Pot. energy (a.u.): 98 -76.009761 4711 Tot. energy (a.u.): 98 -76.009209 4712 Target temp. (K) : 98 200.00 4713 Current temp. (K) : 98 116.29 4714 Dipole (a.u.) : 98 -5.763077E-11 1.330527E-01 -8.958044E-01 4715 4716 4717 4718 NWChem DFT Module 4719 ----------------- 4720 4721 4722 4723 Caching 1-el integrals 4724 Time after variat. SCF: 10.4 4725 Time prior to 1st pass: 10.4 4726 4727 4728 Total DFT energy = -76.009896316043 4729 One electron energy = -123.123086663650 4730 Coulomb energy = 46.827644099407 4731 Exchange-Corr. energy = -8.956997282824 4732 Nuclear repulsion energy = 9.242543531023 4733 4734 Numeric. integr. density = 0.000000000000 4735 4736 Total iterative time = 0.0s 4737 4738 4739 4740 4741 DFT ENERGY GRADIENTS 4742 4743 atom coordinates gradient 4744 x y z x y z 4745 1 O -0.000000 -0.032906 0.222309 0.000000 -0.002646 0.020088 4746 2 H 0.000000 1.503472 -0.717980 -0.000000 -0.001828 -0.010375 4747 3 H -0.000000 -1.231485 -1.123252 0.000000 0.004473 -0.009713 4748 4749 4750 4751 QMD Run Information 4752 ------------------- 4753 Time elapsed (fs) : 23.946955 4754 Kin. energy (a.u.): 99 0.000702 4755 Pot. energy (a.u.): 99 -76.009896 4756 Tot. energy (a.u.): 99 -76.009194 4757 Target temp. (K) : 99 200.00 4758 Current temp. (K) : 99 147.82 4759 Dipole (a.u.) : 99 -7.567846E-11 1.321040E-01 -8.931864E-01 4760 4761 4762 4763 NWChem DFT Module 4764 ----------------- 4765 4766 4767 4768 Caching 1-el integrals 4769 Time after variat. SCF: 10.5 4770 Time prior to 1st pass: 10.5 4771 4772 4773 Total DFT energy = -76.010027919926 4774 One electron energy = -123.151981436590 4775 Coulomb energy = 46.842776297416 4776 Exchange-Corr. energy = -8.958877370646 4777 Nuclear repulsion energy = 9.258054589894 4778 4779 Numeric. integr. density = 0.000000000000 4780 4781 Total iterative time = 0.0s 4782 4783 4784 4785 4786 DFT ENERGY GRADIENTS 4787 4788 atom coordinates gradient 4789 x y z x y z 4790 1 O -0.000000 -0.032605 0.221596 0.000000 -0.000209 0.017303 4791 2 H 0.000000 1.502271 -0.710844 -0.000000 -0.004007 -0.008301 4792 3 H -0.000000 -1.235073 -1.119075 0.000000 0.004216 -0.009002 4793 4794 4795 4796 QMD Run Information 4797 ------------------- 4798 Time elapsed (fs) : 24.188843 4799 Kin. energy (a.u.): 100 0.000824 4800 Pot. energy (a.u.): 100 -76.010028 4801 Tot. energy (a.u.): 100 -76.009204 4802 Target temp. (K) : 100 200.00 4803 Current temp. (K) : 100 173.54 4804 Dipole (a.u.) : 100 -8.214761E-11 1.310813E-01 -8.901787E-01 4805 4806 4807 4808 NWChem DFT Module 4809 ----------------- 4810 4811 4812 4813 Caching 1-el integrals 4814 Time after variat. SCF: 10.6 4815 Time prior to 1st pass: 10.6 4816 4817 4818 Total DFT energy = -76.010143127747 4819 One electron energy = -123.181690089790 4820 Coulomb energy = 46.858403166978 4821 Exchange-Corr. energy = -8.960819680635 4822 Nuclear repulsion energy = 9.273963475699 4823 4824 Numeric. integr. density = 0.000000000000 4825 4826 Total iterative time = 0.0s 4827 4828 4829 4830 4831 DFT ENERGY GRADIENTS 4832 4833 atom coordinates gradient 4834 x y z x y z 4835 1 O -0.000000 -0.032309 0.220840 0.000000 0.002187 0.014365 4836 2 H 0.000000 1.501312 -0.703418 -0.000000 -0.006184 -0.006187 4837 3 H -0.000000 -1.238808 -1.114505 0.000000 0.003998 -0.008178 4838 4839 4840 4841 QMD Run Information 4842 ------------------- 4843 Time elapsed (fs) : 24.430732 4844 Kin. energy (a.u.): 101 0.000963 4845 Pot. energy (a.u.): 101 -76.010143 4846 Tot. energy (a.u.): 101 -76.009180 4847 Target temp. (K) : 101 200.00 4848 Current temp. (K) : 101 202.74 4849 Dipole (a.u.) : 101 -8.930384E-11 1.300261E-01 -8.869487E-01 4850 4851 4852 4853 NWChem DFT Module 4854 ----------------- 4855 4856 4857 4858 Caching 1-el integrals 4859 Time after variat. SCF: 10.7 4860 Time prior to 1st pass: 10.7 4861 4862 4863 Total DFT energy = -76.010236786043 4864 One electron energy = -123.210018383945 4865 Coulomb energy = 46.873353344154 4866 Exchange-Corr. energy = -8.962673590201 4867 Nuclear repulsion energy = 9.289101843949 4868 4869 Numeric. integr. density = 0.000000000000 4870 4871 Total iterative time = 0.0s 4872 4873 4874 4875 4876 DFT ENERGY GRADIENTS 4877 4878 atom coordinates gradient 4879 x y z x y z 4880 1 O -0.000000 -0.032038 0.220083 0.000000 0.004361 0.011468 4881 2 H 0.000000 1.500738 -0.696120 -0.000000 -0.008181 -0.004180 4882 3 H -0.000000 -1.242526 -1.109783 0.000000 0.003820 -0.007288 4883 4884 4885 4886 QMD Run Information 4887 ------------------- 4888 Time elapsed (fs) : 24.672620 4889 Kin. energy (a.u.): 102 0.001086 4890 Pot. energy (a.u.): 102 -76.010237 4891 Tot. energy (a.u.): 102 -76.009150 4892 Target temp. (K) : 102 200.00 4893 Current temp. (K) : 102 228.72 4894 Dipole (a.u.) : 102 -1.015334E-10 1.290273E-01 -8.836803E-01 4895 4896 4897 4898 NWChem DFT Module 4899 ----------------- 4900 4901 4902 4903 Caching 1-el integrals 4904 Time after variat. SCF: 10.8 4905 Time prior to 1st pass: 10.8 4906 4907 4908 Total DFT energy = -76.010317749122 4909 One electron energy = -123.238796656653 4910 Coulomb energy = 46.888615210124 4911 Exchange-Corr. energy = -8.964560254369 4912 Nuclear repulsion energy = 9.304423951776 4913 4914 Numeric. integr. density = 0.000000000000 4915 4916 Total iterative time = 0.0s 4917 4918 4919 4920 4921 DFT ENERGY GRADIENTS 4922 4923 atom coordinates gradient 4924 x y z x y z 4925 1 O -0.000000 -0.031774 0.219260 0.000000 0.006445 0.008404 4926 2 H 0.000000 1.500598 -0.688350 -0.000000 -0.010103 -0.002141 4927 3 H -0.000000 -1.246578 -1.104501 0.000000 0.003659 -0.006263 4928 4929 4930 4931 QMD Run Information 4932 ------------------- 4933 Time elapsed (fs) : 24.914509 4934 Kin. energy (a.u.): 103 0.001110 4935 Pot. energy (a.u.): 103 -76.010318 4936 Tot. energy (a.u.): 103 -76.009208 4937 Target temp. (K) : 103 200.00 4938 Current temp. (K) : 103 233.70 4939 Dipole (a.u.) : 103 -1.208429E-10 1.280135E-01 -8.800892E-01 4940 4941 4942 4943 NWChem DFT Module 4944 ----------------- 4945 4946 4947 4948 Caching 1-el integrals 4949 Time after variat. SCF: 10.9 4950 Time prior to 1st pass: 10.9 4951 4952 4953 Total DFT energy = -76.010382311882 4954 One electron energy = -123.265822367186 4955 Coulomb energy = 46.903047258807 4956 Exchange-Corr. energy = -8.966336483223 4957 Nuclear repulsion energy = 9.318729279720 4958 4959 Numeric. integr. density = 0.000000000000 4960 4961 Total iterative time = 0.0s 4962 4963 4964 4965 4966 DFT ENERGY GRADIENTS 4967 4968 atom coordinates gradient 4969 x y z x y z 4970 1 O -0.000000 -0.031535 0.218418 0.000000 0.008265 0.005379 4971 2 H 0.000000 1.501006 -0.680549 -0.000000 -0.011775 -0.000217 4972 3 H -0.000000 -1.250784 -1.098938 0.000000 0.003510 -0.005162 4973 4974 4975 4976 QMD Run Information 4977 ------------------- 4978 Time elapsed (fs) : 25.156397 4979 Kin. energy (a.u.): 104 0.001104 4980 Pot. energy (a.u.): 104 -76.010382 4981 Tot. energy (a.u.): 104 -76.009278 4982 Target temp. (K) : 104 200.00 4983 Current temp. (K) : 104 232.45 4984 Dipole (a.u.) : 104 -1.479154E-10 1.270547E-01 -8.763628E-01 4985 4986 4987 4988 NWChem DFT Module 4989 ----------------- 4990 4991 4992 4993 Caching 1-el integrals 4994 Time after variat. SCF: 11.0 4995 Time prior to 1st pass: 11.0 4996 4997 4998 Total DFT energy = -76.010431659201 4999 One electron energy = -123.289230616856 5000 Coulomb energy = 46.915712505844 5001 Exchange-Corr. energy = -8.967890331170 5002 Nuclear repulsion energy = 9.330976782981 5003 5004 Numeric. integr. density = 0.000000000000 5005 5006 Total iterative time = 0.0s 5007 5008 5009 5010 5011 DFT ENERGY GRADIENTS 5012 5013 atom coordinates gradient 5014 x y z x y z 5015 1 O -0.000000 -0.031335 0.217601 0.000000 0.009680 0.002587 5016 2 H 0.000000 1.502018 -0.673134 -0.000000 -0.013050 0.001466 5017 3 H -0.000000 -1.254961 -1.093386 0.000000 0.003370 -0.004053 5018 5019 5020 5021 QMD Run Information 5022 ------------------- 5023 Time elapsed (fs) : 25.398285 5024 Kin. energy (a.u.): 105 0.001126 5025 Pot. energy (a.u.): 105 -76.010432 5026 Tot. energy (a.u.): 105 -76.009306 5027 Target temp. (K) : 105 200.00 5028 Current temp. (K) : 105 237.04 5029 Dipole (a.u.) : 105 -1.782493E-10 1.262059E-01 -8.726806E-01 5030 5031 5032 5033 NWChem DFT Module 5034 ----------------- 5035 5036 5037 5038 Caching 1-el integrals 5039 Time after variat. SCF: 11.1 5040 Time prior to 1st pass: 11.1 5041 5042 5043 Total DFT energy = -76.010473033334 5044 One electron energy = -123.309962683497 5045 Coulomb energy = 46.927080006539 5046 Exchange-Corr. energy = -8.969267708943 5047 Nuclear repulsion energy = 9.341677352568 5048 5049 Numeric. integr. density = 0.000000000000 5050 5051 Total iterative time = 0.0s 5052 5053 5054 5055 5056 DFT ENERGY GRADIENTS 5057 5058 atom coordinates gradient 5059 x y z x y z 5060 1 O -0.000000 -0.031165 0.216757 0.000000 0.010731 -0.000117 5061 2 H 0.000000 1.503771 -0.665634 -0.000000 -0.013947 0.002988 5062 3 H -0.000000 -1.259418 -1.087486 0.000000 0.003216 -0.002871 5063 5064 5065 5066 QMD Run Information 5067 ------------------- 5068 Time elapsed (fs) : 25.640174 5069 Kin. energy (a.u.): 106 0.001071 5070 Pot. energy (a.u.): 106 -76.010473 5071 Tot. energy (a.u.): 106 -76.009402 5072 Target temp. (K) : 106 200.00 5073 Current temp. (K) : 106 225.44 5074 Dipole (a.u.) : 106 -2.238157E-10 1.254442E-01 -8.688247E-01 5075 5076 5077 5078 NWChem DFT Module 5079 ----------------- 5080 5081 5082 5083 Caching 1-el integrals 5084 Time after variat. SCF: 11.2 5085 Time prior to 1st pass: 11.2 5086 5087 5088 Total DFT energy = -76.010505717485 5089 One electron energy = -123.325132520870 5090 Coulomb energy = 46.935615318405 5091 Exchange-Corr. energy = -8.970285741151 5092 Nuclear repulsion energy = 9.349297226131 5093 5094 Numeric. integr. density = 0.000000000000 5095 5096 Total iterative time = 0.0s 5097 5098 5099 5100 5101 DFT ENERGY GRADIENTS 5102 5103 atom coordinates gradient 5104 x y z x y z 5105 1 O -0.000000 -0.031046 0.215992 0.000000 0.011264 -0.002369 5106 2 H 0.000000 1.506083 -0.658994 -0.000000 -0.014319 0.004146 5107 3 H -0.000000 -1.263622 -1.081992 0.000000 0.003055 -0.001777 5108 5109 5110 5111 QMD Run Information 5112 ------------------- 5113 Time elapsed (fs) : 25.882062 5114 Kin. energy (a.u.): 107 0.001008 5115 Pot. energy (a.u.): 107 -76.010506 5116 Tot. energy (a.u.): 107 -76.009498 5117 Target temp. (K) : 107 200.00 5118 Current temp. (K) : 107 212.24 5119 Dipole (a.u.) : 107 -2.792818E-10 1.248645E-01 -8.652722E-01 5120 5121 5122 5123 NWChem DFT Module 5124 ----------------- 5125 5126 5127 5128 Caching 1-el integrals 5129 Time after variat. SCF: 11.3 5130 Time prior to 1st pass: 11.3 5131 5132 5133 Total DFT energy = -76.010537180913 5134 One electron energy = -123.336505393849 5135 Coulomb energy = 46.942339479025 5136 Exchange-Corr. energy = -8.971066826146 5137 Nuclear repulsion energy = 9.354695560057 5138 5139 Numeric. integr. density = 0.000000000000 5140 5141 Total iterative time = 0.0s 5142 5143 5144 5145 5146 DFT ENERGY GRADIENTS 5147 5148 atom coordinates gradient 5149 x y z x y z 5150 1 O -0.000000 -0.030962 0.215210 0.000000 0.011339 -0.004443 5151 2 H 0.000000 1.509265 -0.652361 -0.000000 -0.014193 0.005085 5152 3 H -0.000000 -1.268137 -1.076215 0.000000 0.002854 -0.000642 5153 5154 5155 5156 QMD Run Information 5157 ------------------- 5158 Time elapsed (fs) : 26.123951 5159 Kin. energy (a.u.): 108 0.001093 5160 Pot. energy (a.u.): 108 -76.010537 5161 Tot. energy (a.u.): 108 -76.009445 5162 Target temp. (K) : 108 200.00 5163 Current temp. (K) : 108 230.02 5164 Dipole (a.u.) : 108 -3.525174E-10 1.243964E-01 -8.615680E-01 5165 5166 5167 5168 NWChem DFT Module 5169 ----------------- 5170 5171 5172 5173 Caching 1-el integrals 5174 Time after variat. SCF: 11.5 5175 Time prior to 1st pass: 11.5 5176 5177 5178 Total DFT energy = -76.010566443545 5179 One electron energy = -123.343443039892 5180 Coulomb energy = 46.946908014367 5181 Exchange-Corr. energy = -8.971567493311 5182 Nuclear repulsion energy = 9.357536075292 5183 5184 Numeric. integr. density = 0.000000000000 5185 5186 Total iterative time = 0.0s 5187 5188 5189 5190 5191 DFT ENERGY GRADIENTS 5192 5193 atom coordinates gradient 5194 x y z x y z 5195 1 O -0.000000 -0.030916 0.214431 0.000000 0.010937 -0.006265 5196 2 H 0.000000 1.513276 -0.645901 -0.000000 -0.013541 0.005773 5197 3 H -0.000000 -1.272880 -1.070310 0.000000 0.002604 0.000492 5198 5199 5200 5201 QMD Run Information 5202 ------------------- 5203 Time elapsed (fs) : 26.365839 5204 Kin. energy (a.u.): 109 0.001345 5205 Pot. energy (a.u.): 109 -76.010566 5206 Tot. energy (a.u.): 109 -76.009221 5207 Target temp. (K) : 109 200.00 5208 Current temp. (K) : 109 283.14 5209 Dipole (a.u.) : 109 -4.492414E-10 1.240593E-01 -8.578074E-01 5210 5211 5212 5213 NWChem DFT Module 5214 ----------------- 5215 5216 5217 5218 Caching 1-el integrals 5219 Time after variat. SCF: 11.6 5220 Time prior to 1st pass: 11.6 5221 5222 5223 Total DFT energy = -76.010592056767 5224 One electron energy = -123.345807846156 5225 Coulomb energy = 46.949267162771 5226 Exchange-Corr. energy = -8.971779053474 5227 Nuclear repulsion energy = 9.357727680092 5228 5229 Numeric. integr. density = 0.000000000000 5230 5231 Total iterative time = 0.0s 5232 5233 5234 5235 5236 DFT ENERGY GRADIENTS 5237 5238 atom coordinates gradient 5239 x y z x y z 5240 1 O -0.000000 -0.030906 0.213643 0.000000 0.010055 -0.007850 5241 2 H 0.000000 1.518199 -0.639504 -0.000000 -0.012340 0.006221 5242 3 H -0.000000 -1.277956 -1.064198 0.000000 0.002285 0.001629 5243 5244 5245 5246 QMD Run Information 5247 ------------------- 5248 Time elapsed (fs) : 26.607728 5249 Kin. energy (a.u.): 110 0.001273 5250 Pot. energy (a.u.): 110 -76.010592 5251 Tot. energy (a.u.): 110 -76.009319 5252 Target temp. (K) : 110 200.00 5253 Current temp. (K) : 110 268.05 5254 Dipole (a.u.) : 110 -4.860127E-10 1.238499E-01 -8.539298E-01 5255 5256 5257 5258 NWChem DFT Module 5259 ----------------- 5260 5261 5262 5263 Caching 1-el integrals 5264 Time after variat. SCF: 11.7 5265 Time prior to 1st pass: 11.7 5266 5267 5268 Total DFT energy = -76.010609765202 5269 One electron energy = -123.343312143153 5270 Coulomb energy = 46.949168026671 5271 Exchange-Corr. energy = -8.971672411285 5272 Nuclear repulsion energy = 9.355206762564 5273 5274 Numeric. integr. density = 0.000000000000 5275 5276 Total iterative time = 0.0s 5277 5278 5279 5280 5281 DFT ENERGY GRADIENTS 5282 5283 atom coordinates gradient 5284 x y z x y z 5285 1 O -0.000000 -0.030931 0.212864 0.000000 0.008736 -0.009157 5286 2 H 0.000000 1.523911 -0.633306 -0.000000 -0.010627 0.006432 5287 3 H -0.000000 -1.283273 -1.058038 0.000000 0.001891 0.002725 5288 5289 5290 5291 QMD Run Information 5292 ------------------- 5293 Time elapsed (fs) : 26.849616 5294 Kin. energy (a.u.): 111 0.001348 5295 Pot. energy (a.u.): 111 -76.010610 5296 Tot. energy (a.u.): 111 -76.009261 5297 Target temp. (K) : 111 200.00 5298 Current temp. (K) : 111 283.87 5299 Dipole (a.u.) : 111 -5.245882E-10 1.237651E-01 -8.500297E-01 5300 5301 5302 5303 NWChem DFT Module 5304 ----------------- 5305 5306 5307 5308 Caching 1-el integrals 5309 Time after variat. SCF: 11.8 5310 Time prior to 1st pass: 11.8 5311 5312 5313 Total DFT energy = -76.010615171959 5314 One electron energy = -123.336206152949 5315 Coulomb energy = 46.946684033141 5316 Exchange-Corr. energy = -8.971262009185 5317 Nuclear repulsion energy = 9.350168957034 5318 5319 Numeric. integr. density = 0.000000000000 5320 5321 Total iterative time = 0.0s 5322 5323 5324 5325 5326 DFT ENERGY GRADIENTS 5327 5328 atom coordinates gradient 5329 x y z x y z 5330 1 O -0.000000 -0.030986 0.212124 0.000000 0.007082 -0.010153 5331 2 H 0.000000 1.530153 -0.627507 -0.000000 -0.008507 0.006424 5332 3 H -0.000000 -1.288648 -1.052076 0.000000 0.001426 0.003729 5333 5334 5335 5336 QMD Run Information 5337 ------------------- 5338 Time elapsed (fs) : 27.091504 5339 Kin. energy (a.u.): 112 0.001229 5340 Pot. energy (a.u.): 112 -76.010615 5341 Tot. energy (a.u.): 112 -76.009386 5342 Target temp. (K) : 112 200.00 5343 Current temp. (K) : 112 258.75 5344 Dipole (a.u.) : 112 -5.928016E-10 1.238078E-01 -8.462502E-01 5345 5346 5347 5348 NWChem DFT Module 5349 ----------------- 5350 5351 5352 5353 Caching 1-el integrals 5354 Time after variat. SCF: 11.9 5355 Time prior to 1st pass: 11.9 5356 5357 5358 Total DFT energy = -76.010604640592 5359 One electron energy = -123.325112904143 5360 Coulomb energy = 46.942317183779 5361 Exchange-Corr. energy = -8.970608230779 5362 Nuclear repulsion energy = 9.342799310552 5363 5364 Numeric. integr. density = 0.000000000000 5365 5366 Total iterative time = 0.0s 5367 5368 5369 5370 5371 DFT ENERGY GRADIENTS 5372 5373 atom coordinates gradient 5374 x y z x y z 5375 1 O -0.000000 -0.031065 0.211415 0.000000 0.005156 -0.010871 5376 2 H 0.000000 1.536879 -0.622040 -0.000000 -0.006032 0.006236 5377 3 H -0.000000 -1.294118 -1.046299 0.000000 0.000876 0.004635 5378 5379 5380 5381 QMD Run Information 5382 ------------------- 5383 Time elapsed (fs) : 27.333393 5384 Kin. energy (a.u.): 113 0.001267 5385 Pot. energy (a.u.): 113 -76.010605 5386 Tot. energy (a.u.): 113 -76.009337 5387 Target temp. (K) : 113 200.00 5388 Current temp. (K) : 113 266.79 5389 Dipole (a.u.) : 113 -6.944700E-10 1.239555E-01 -8.425557E-01 5390 5391 5392 5393 NWChem DFT Module 5394 ----------------- 5395 5396 5397 5398 Caching 1-el integrals 5399 Time after variat. SCF: 12.0 5400 Time prior to 1st pass: 12.0 5401 5402 5403 Total DFT energy = -76.010576900219 5404 One electron energy = -123.311204917302 5405 Coulomb energy = 46.936542846186 5406 Exchange-Corr. energy = -8.969777285814 5407 Nuclear repulsion energy = 9.333862456712 5408 5409 Numeric. integr. density = 0.000000000000 5410 5411 Total iterative time = 0.0s 5412 5413 5414 5415 5416 DFT ENERGY GRADIENTS 5417 5418 atom coordinates gradient 5419 x y z x y z 5420 1 O -0.000000 -0.031157 0.210778 0.000000 0.003159 -0.011305 5421 2 H 0.000000 1.543589 -0.617177 -0.000000 -0.003430 0.005922 5422 3 H -0.000000 -1.299362 -1.041055 0.000000 0.000271 0.005383 5423 5424 5425 5426 QMD Run Information 5427 ------------------- 5428 Time elapsed (fs) : 27.575281 5429 Kin. energy (a.u.): 114 0.001217 5430 Pot. energy (a.u.): 114 -76.010577 5431 Tot. energy (a.u.): 114 -76.009360 5432 Target temp. (K) : 114 200.00 5433 Current temp. (K) : 114 256.17 5434 Dipole (a.u.) : 114 -8.376549E-10 1.241684E-01 -8.391774E-01 5435 5436 5437 5438 NWChem DFT Module 5439 ----------------- 5440 5441 5442 5443 Caching 1-el integrals 5444 Time after variat. SCF: 12.1 5445 Time prior to 1st pass: 12.1 5446 5447 5448 Total DFT energy = -76.010532898473 5449 One electron energy = -123.295182291388 5450 Coulomb energy = 46.929645637863 5451 Exchange-Corr. energy = -8.968807883944 5452 Nuclear repulsion energy = 9.323811638996 5453 5454 Numeric. integr. density = 0.000000000000 5455 5456 Total iterative time = 0.0s 5457 5458 5459 5460 5461 DFT ENERGY GRADIENTS 5462 5463 atom coordinates gradient 5464 x y z x y z 5465 1 O -0.000000 -0.031255 0.210211 0.000000 0.001184 -0.011503 5466 2 H 0.000000 1.550146 -0.612871 -0.000000 -0.000796 0.005528 5467 3 H -0.000000 -1.304358 -1.036360 0.000000 -0.000388 0.005975 5468 5469 5470 5471 QMD Run Information 5472 ------------------- 5473 Time elapsed (fs) : 27.817170 5474 Kin. energy (a.u.): 115 0.000903 5475 Pot. energy (a.u.): 115 -76.010533 5476 Tot. energy (a.u.): 115 -76.009629 5477 Target temp. (K) : 115 200.00 5478 Current temp. (K) : 115 190.19 5479 Dipole (a.u.) : 115 -1.025667E-09 1.244215E-01 -8.361123E-01 5480 5481 5482 5483 NWChem DFT Module 5484 ----------------- 5485 5486 5487 5488 Caching 1-el integrals 5489 Time after variat. SCF: 12.2 5490 Time prior to 1st pass: 12.2 5491 5492 5493 Total DFT energy = -76.010476931046 5494 One electron energy = -123.278352133388 5495 Coulomb energy = 46.922236001572 5496 Exchange-Corr. energy = -8.967781646082 5497 Nuclear repulsion energy = 9.313420846852 5498 5499 Numeric. integr. density = 0.000000000000 5500 5501 Total iterative time = 0.0s 5502 5503 5504 5505 5506 DFT ENERGY GRADIENTS 5507 5508 atom coordinates gradient 5509 x y z x y z 5510 1 O -0.000000 -0.031350 0.209727 0.000000 -0.000628 -0.011507 5511 2 H 0.000000 1.556221 -0.609197 -0.000000 0.001701 0.005109 5512 3 H -0.000000 -1.308935 -1.032352 0.000000 -0.001073 0.006398 5513 5514 5515 5516 QMD Run Information 5517 ------------------- 5518 Time elapsed (fs) : 28.059058 5519 Kin. energy (a.u.): 116 0.000876 5520 Pot. energy (a.u.): 116 -76.010477 5521 Tot. energy (a.u.): 116 -76.009601 5522 Target temp. (K) : 116 200.00 5523 Current temp. (K) : 116 184.42 5524 Dipole (a.u.) : 116 -1.262950E-09 1.246779E-01 -8.334473E-01 5525 5526 5527 5528 NWChem DFT Module 5529 ----------------- 5530 5531 5532 5533 Caching 1-el integrals 5534 Time after variat. SCF: 12.3 5535 Time prior to 1st pass: 12.3 5536 5537 5538 Total DFT energy = -76.010407612543 5539 One electron energy = -123.260182328924 5540 Coulomb energy = 46.914107885991 5541 Exchange-Corr. energy = -8.966667209634 5542 Nuclear repulsion energy = 9.302334040025 5543 5544 Numeric. integr. density = 0.000000000000 5545 5546 Total iterative time = 0.0s 5547 5548 5549 5550 5551 DFT ENERGY GRADIENTS 5552 5553 atom coordinates gradient 5554 x y z x y z 5555 1 O -0.000000 -0.031441 0.209286 0.000000 -0.002343 -0.011361 5556 2 H 0.000000 1.562156 -0.605830 -0.000000 0.004170 0.004669 5557 3 H -0.000000 -1.313418 -1.028722 0.000000 -0.001827 0.006693 5558 5559 5560 5561 QMD Run Information 5562 ------------------- 5563 Time elapsed (fs) : 28.300947 5564 Kin. energy (a.u.): 117 0.000679 5565 Pot. energy (a.u.): 117 -76.010408 5566 Tot. energy (a.u.): 117 -76.009729 5567 Target temp. (K) : 117 200.00 5568 Current temp. (K) : 117 142.94 5569 Dipole (a.u.) : 117 -1.572160E-09 1.249346E-01 -8.309746E-01 5570 5571 5572 5573 NWChem DFT Module 5574 ----------------- 5575 5576 5577 5578 Caching 1-el integrals 5579 Time after variat. SCF: 12.4 5580 Time prior to 1st pass: 12.4 5581 5582 5583 Total DFT energy = -76.010331629103 5584 One electron energy = -123.242329007720 5585 Coulomb energy = 46.906044999321 5586 Exchange-Corr. energy = -8.965568733837 5587 Nuclear repulsion energy = 9.291521113132 5588 5589 Numeric. integr. density = 0.000000000000 5590 5591 Total iterative time = 0.0s 5592 5593 5594 5595 5596 DFT ENERGY GRADIENTS 5597 5598 atom coordinates gradient 5599 x y z x y z 5600 1 O -0.000000 -0.031520 0.208908 0.000000 -0.003816 -0.011114 5601 2 H 0.000000 1.567535 -0.602900 -0.000000 0.006416 0.004260 5602 3 H -0.000000 -1.317551 -1.025651 0.000000 -0.002600 0.006853 5603 5604 5605 5606 QMD Run Information 5607 ------------------- 5608 Time elapsed (fs) : 28.542835 5609 Kin. energy (a.u.): 118 0.000681 5610 Pot. energy (a.u.): 118 -76.010332 5611 Tot. energy (a.u.): 118 -76.009650 5612 Target temp. (K) : 118 200.00 5613 Current temp. (K) : 118 143.46 5614 Dipole (a.u.) : 118 -1.965353E-09 1.251527E-01 -8.288178E-01 5615 5616 5617 5618 NWChem DFT Module 5619 ----------------- 5620 5621 5622 5623 Caching 1-el integrals 5624 Time after variat. SCF: 12.5 5625 Time prior to 1st pass: 12.5 5626 5627 5628 Total DFT energy = -76.010239969199 5629 One electron energy = -123.222781430121 5630 Coulomb energy = 46.897149725828 5631 Exchange-Corr. energy = -8.964362148545 5632 Nuclear repulsion energy = 9.279753883638 5633 5634 Numeric. integr. density = 0.000000000000 5635 5636 Total iterative time = 0.0s 5637 5638 5639 5640 5641 DFT ENERGY GRADIENTS 5642 5643 atom coordinates gradient 5644 x y z x y z 5645 1 O -0.000000 -0.031592 0.208535 0.000000 -0.005208 -0.010761 5646 2 H 0.000000 1.573039 -0.599945 -0.000000 0.008704 0.003852 5647 3 H -0.000000 -1.321912 -1.022690 0.000000 -0.003496 0.006909 5648 5649 5650 5651 QMD Run Information 5652 ------------------- 5653 Time elapsed (fs) : 28.784723 5654 Kin. energy (a.u.): 119 0.000613 5655 Pot. energy (a.u.): 119 -76.010240 5656 Tot. energy (a.u.): 119 -76.009627 5657 Target temp. (K) : 119 200.00 5658 Current temp. (K) : 119 128.98 5659 Dipole (a.u.) : 119 -2.503772E-09 1.253487E-01 -8.266593E-01 5660 5661 5662 5663 NWChem DFT Module 5664 ----------------- 5665 5666 5667 5668 Caching 1-el integrals 5669 Time after variat. SCF: 12.6 5670 Time prior to 1st pass: 12.6 5671 5672 5673 Total DFT energy = -76.010141818122 5674 One electron energy = -123.203760244307 5675 Coulomb energy = 46.888468094545 5676 Exchange-Corr. energy = -8.963186593978 5677 Nuclear repulsion energy = 9.268336925619 5678 5679 Numeric. integr. density = 0.000000000000 5680 5681 Total iterative time = 0.0s 5682 5683 5684 5685 5686 DFT ENERGY GRADIENTS 5687 5688 atom coordinates gradient 5689 x y z x y z 5690 1 O -0.000000 -0.031646 0.208196 0.000000 -0.006353 -0.010364 5691 2 H 0.000000 1.578113 -0.597176 -0.000000 0.010785 0.003502 5692 3 H -0.000000 -1.326119 -1.020082 0.000000 -0.004432 0.006862 5693 5694 5695 5696 QMD Run Information 5697 ------------------- 5698 Time elapsed (fs) : 29.026612 5699 Kin. energy (a.u.): 120 0.000496 5700 Pot. energy (a.u.): 120 -76.010142 5701 Tot. energy (a.u.): 120 -76.009646 5702 Target temp. (K) : 120 200.00 5703 Current temp. (K) : 120 104.37 5704 Dipole (a.u.) : 120 -2.764585E-09 1.254811E-01 -8.246750E-01 5705 5706 5707 5708 NWChem DFT Module 5709 ----------------- 5710 5711 5712 5713 Caching 1-el integrals 5714 Time after variat. SCF: 12.7 5715 Time prior to 1st pass: 12.7 5716 5717 5718 Total DFT energy = -76.010041449826 5719 One electron energy = -123.186761694972 5720 Coulomb energy = 46.881280168360 5721 Exchange-Corr. energy = -8.962198374102 5722 Nuclear repulsion energy = 9.257638450888 5723 5724 Numeric. integr. density = 0.000000000000 5725 5726 Total iterative time = 0.0s 5727 5728 5729 5730 5731 DFT ENERGY GRADIENTS 5732 5733 atom coordinates gradient 5734 x y z x y z 5735 1 O -0.000000 -0.031680 0.207889 0.000000 -0.007218 -0.009961 5736 2 H 0.000000 1.582656 -0.594567 -0.000000 0.012606 0.003234 5737 3 H -0.000000 -1.330133 -1.017819 -0.000000 -0.005389 0.006728 5738 5739 5740 5741 QMD Run Information 5742 ------------------- 5743 Time elapsed (fs) : 29.268500 5744 Kin. energy (a.u.): 121 0.000447 5745 Pot. energy (a.u.): 121 -76.010041 5746 Tot. energy (a.u.): 121 -76.009594 5747 Target temp. (K) : 121 200.00 5748 Current temp. (K) : 121 94.19 5749 Dipole (a.u.) : 121 -2.849290E-09 1.255665E-01 -8.228572E-01 5750 5751 5752 5753 NWChem DFT Module 5754 ----------------- 5755 5756 5757 5758 Caching 1-el integrals 5759 Time after variat. SCF: 12.8 5760 Time prior to 1st pass: 12.8 5761 5762 5763 Total DFT energy = -76.009938495011 5764 One electron energy = -123.169836237065 5765 Coulomb energy = 46.873511587568 5766 Exchange-Corr. energy = -8.961145800014 5767 Nuclear repulsion energy = 9.247531954500 5768 5769 Numeric. integr. density = 0.000000000000 5770 5771 Total iterative time = 0.0s 5772 5773 5774 5775 5776 DFT ENERGY GRADIENTS 5777 5778 atom coordinates gradient 5779 x y z x y z 5780 1 O -0.000000 -0.031690 0.207599 0.000000 -0.007802 -0.009557 5781 2 H 0.000000 1.586774 -0.591977 -0.000000 0.014196 0.003052 5782 3 H -0.000000 -1.334094 -1.015794 -0.000000 -0.006394 0.006504 5783 5784 5785 5786 QMD Run Information 5787 ------------------- 5788 Time elapsed (fs) : 29.510389 5789 Kin. energy (a.u.): 122 0.000403 5790 Pot. energy (a.u.): 122 -76.009938 5791 Tot. energy (a.u.): 122 -76.009536 5792 Target temp. (K) : 122 200.00 5793 Current temp. (K) : 122 84.77 5794 Dipole (a.u.) : 122 -3.123425E-09 1.255236E-01 -8.211394E-01 5795 5796 5797 5798 NWChem DFT Module 5799 ----------------- 5800 5801 5802 5803 Caching 1-el integrals 5804 Time after variat. SCF: 12.9 5805 Time prior to 1st pass: 12.9 5806 5807 5808 Total DFT energy = -76.009844451744 5809 One electron energy = -123.155574135858 5810 Coulomb energy = 46.866944057128 5811 Exchange-Corr. energy = -8.960253348230 5812 Nuclear repulsion energy = 9.239038975216 5813 5814 Numeric. integr. density = 0.000000000000 5815 5816 Total iterative time = 0.0s 5817 5818 5819 5820 5821 DFT ENERGY GRADIENTS 5822 5823 atom coordinates gradient 5824 x y z x y z 5825 1 O -0.000000 -0.031673 0.207342 0.000000 -0.008046 -0.009213 5826 2 H 0.000000 1.590100 -0.589566 -0.000000 0.015405 0.002986 5827 3 H -0.000000 -1.337687 -1.014132 -0.000000 -0.007359 0.006227 5828 5829 5830 5831 QMD Run Information 5832 ------------------- 5833 Time elapsed (fs) : 29.752277 5834 Kin. energy (a.u.): 123 0.000267 5835 Pot. energy (a.u.): 123 -76.009844 5836 Tot. energy (a.u.): 123 -76.009577 5837 Target temp. (K) : 123 200.00 5838 Current temp. (K) : 123 56.30 5839 Dipole (a.u.) : 123 -3.613732E-09 1.253751E-01 -8.196299E-01 5840 5841 5842 5843 NWChem DFT Module 5844 ----------------- 5845 5846 5847 5848 Caching 1-el integrals 5849 Time after variat. SCF: 13.0 5850 Time prior to 1st pass: 13.0 5851 5852 5853 Total DFT energy = -76.009758078522 5854 One electron energy = -123.143739544831 5855 Coulomb energy = 46.861550283279 5856 Exchange-Corr. energy = -8.959513680758 5857 Nuclear repulsion energy = 9.231944863788 5858 5859 Numeric. integr. density = 0.000000000000 5860 5861 Total iterative time = 0.0s 5862 5863 5864 5865 5866 DFT ENERGY GRADIENTS 5867 5868 atom coordinates gradient 5869 x y z x y z 5870 1 O -0.000000 -0.031627 0.207102 0.000000 -0.007955 -0.008938 5871 2 H 0.000000 1.592763 -0.587177 -0.000000 0.016272 0.003042 5872 3 H -0.000000 -1.341084 -1.012718 -0.000000 -0.008318 0.005896 5873 5874 5875 5876 QMD Run Information 5877 ------------------- 5878 Time elapsed (fs) : 29.994166 5879 Kin. energy (a.u.): 124 0.000233 5880 Pot. energy (a.u.): 124 -76.009758 5881 Tot. energy (a.u.): 124 -76.009525 5882 Target temp. (K) : 124 200.00 5883 Current temp. (K) : 124 49.02 5884 Dipole (a.u.) : 124 -4.350591E-09 1.251119E-01 -8.182358E-01 5885 5886 5887 5888 NWChem DFT Module 5889 ----------------- 5890 5891 5892 5893 Caching 1-el integrals 5894 Time after variat. SCF: 13.1 5895 Time prior to 1st pass: 13.1 5896 5897 5898 Total DFT energy = -76.009685552976 5899 One electron energy = -123.135114360713 5900 Coulomb energy = 46.857662569834 5901 Exchange-Corr. energy = -8.958971405842 5902 Nuclear repulsion energy = 9.226737643745 5903 5904 Numeric. integr. density = 0.000000000000 5905 5906 Total iterative time = 0.0s 5907 5908 5909 5910 5911 DFT ENERGY GRADIENTS 5912 5913 atom coordinates gradient 5914 x y z x y z 5915 1 O -0.000000 -0.031551 0.206885 0.000000 -0.007520 -0.008764 5916 2 H 0.000000 1.594620 -0.584871 -0.000000 0.016742 0.003228 5917 3 H -0.000000 -1.344143 -1.011580 -0.000000 -0.009222 0.005536 5918 5919 5920 5921 QMD Run Information 5922 ------------------- 5923 Time elapsed (fs) : 30.236054 5924 Kin. energy (a.u.): 125 0.000129 5925 Pot. energy (a.u.): 125 -76.009686 5926 Tot. energy (a.u.): 125 -76.009557 5927 Target temp. (K) : 125 200.00 5928 Current temp. (K) : 125 27.16 5929 Dipole (a.u.) : 125 -5.858327E-09 1.247368E-01 -8.169986E-01 5930 5931 5932 5933 NWChem DFT Module 5934 ----------------- 5935 5936 5937 5938 Caching 1-el integrals 5939 Time after variat. SCF: 13.2 5940 Time prior to 1st pass: 13.2 5941 5942 5943 Total DFT energy = -76.009649036667 5944 One electron energy = -123.131923625467 5945 Coulomb energy = 46.856180767319 5946 Exchange-Corr. energy = -8.958755308383 5947 Nuclear repulsion energy = 9.224849129864 5948 5949 Numeric. integr. density = 0.000000000000 5950 5951 Total iterative time = 0.0s 5952 5953 5954 5955 5956 DFT ENERGY GRADIENTS 5957 5958 atom coordinates gradient 5959 x y z x y z 5960 1 O -0.000000 -0.031472 0.206749 0.000000 -0.006917 -0.008746 5961 2 H 0.000000 1.595212 -0.583301 -0.000000 0.016717 0.003476 5962 3 H -0.000000 -1.345990 -1.010994 -0.000000 -0.009800 0.005269 5963 5964 5965 5966 QMD Run Information 5967 ------------------- 5968 Time elapsed (fs) : 30.477943 5969 Kin. energy (a.u.): 126 0.000052 5970 Pot. energy (a.u.): 126 -76.009649 5971 Tot. energy (a.u.): 126 -76.009597 5972 Target temp. (K) : 126 200.00 5973 Current temp. (K) : 126 10.92 5974 Dipole (a.u.) : 126 -8.329289E-09 1.243860E-01 -8.162566E-01 5975 5976 5977 5978 NWChem DFT Module 5979 ----------------- 5980 5981 5982 5983 Caching 1-el integrals 5984 Time after variat. SCF: 13.3 5985 Time prior to 1st pass: 13.3 5986 5987 5988 Total DFT energy = -76.009629030514 5989 One electron energy = -123.132585584253 5990 Coulomb energy = 46.856537302573 5991 Exchange-Corr. energy = -8.958777972502 5992 Nuclear repulsion energy = 9.225197223668 5993 5994 Numeric. integr. density = 0.000000000000 5995 5996 Total iterative time = 0.0s 5997 5998 5999 6000 6001 DFT ENERGY GRADIENTS 6002 6003 atom coordinates gradient 6004 x y z x y z 6005 1 O -0.000000 -0.031351 0.206620 0.000000 -0.005868 -0.008876 6006 2 H 0.000000 1.594920 -0.581634 -0.000000 0.016218 0.003908 6007 3 H -0.000000 -1.347610 -1.010608 -0.000000 -0.010349 0.004968 6008 6009 6010 6011 QMD Run Information 6012 ------------------- 6013 Time elapsed (fs) : 30.719831 6014 Kin. energy (a.u.): 127 0.000066 6015 Pot. energy (a.u.): 127 -76.009629 6016 Tot. energy (a.u.): 127 -76.009563 6017 Target temp. (K) : 127 200.00 6018 Current temp. (K) : 127 13.96 6019 Dipole (a.u.) : 127 -9.891246E-09 1.238708E-01 -8.156112E-01 6020 6021 6022 6023 NWChem DFT Module 6024 ----------------- 6025 6026 6027 6028 Caching 1-el integrals 6029 Time after variat. SCF: 13.4 6030 Time prior to 1st pass: 13.4 6031 6032 6033 Total DFT energy = -76.009629271758 6034 One electron energy = -123.137466881679 6035 Coulomb energy = 46.858937932926 6036 Exchange-Corr. energy = -8.959068548487 6037 Nuclear repulsion energy = 9.227968225482 6038 6039 Numeric. integr. density = 0.000000000000 6040 6041 Total iterative time = 0.0s 6042 6043 6044 6045 6046 DFT ENERGY GRADIENTS 6047 6048 atom coordinates gradient 6049 x y z x y z 6050 1 O -0.000000 -0.031207 0.206518 0.000000 -0.004516 -0.009160 6051 2 H 0.000000 1.593725 -0.580137 -0.000000 0.015284 0.004471 6052 3 H -0.000000 -1.348704 -1.010485 -0.000000 -0.010768 0.004689 6053 6054 6055 6056 QMD Run Information 6057 ------------------- 6058 Time elapsed (fs) : 30.961719 6059 Kin. energy (a.u.): 128 0.000061 6060 Pot. energy (a.u.): 128 -76.009629 6061 Tot. energy (a.u.): 128 -76.009568 6062 Target temp. (K) : 128 200.00 6063 Current temp. (K) : 128 12.92 6064 Dipole (a.u.) : 128 -2.172592E-08 1.232539E-01 -8.151488E-01 6065 6066 6067 6068 NWChem DFT Module 6069 ----------------- 6070 6071 6072 6073 Caching 1-el integrals 6074 Time after variat. SCF: 13.5 6075 Time prior to 1st pass: 13.5 6076 6077 6078 Total DFT energy = -76.009648671406 6079 One electron energy = -123.147850204525 6080 Coulomb energy = 46.864408059539 6081 Exchange-Corr. energy = -8.959748567645 6082 Nuclear repulsion energy = 9.233542041226 6083 6084 Numeric. integr. density = 0.000000000000 6085 6086 Total iterative time = 0.0s 6087 6088 6089 6090 6091 DFT ENERGY GRADIENTS 6092 6093 atom coordinates gradient 6094 x y z x y z 6095 1 O -0.000000 -0.031028 0.206437 0.000000 -0.002746 -0.009629 6096 2 H 0.000000 1.591496 -0.578711 -0.000000 0.013820 0.005211 6097 3 H 0.000000 -1.349312 -1.010618 -0.000000 -0.011074 0.004419 6098 6099 6100 6101 QMD Run Information 6102 ------------------- 6103 Time elapsed (fs) : 31.203608 6104 Kin. energy (a.u.): 129 0.000088 6105 Pot. energy (a.u.): 129 -76.009649 6106 Tot. energy (a.u.): 129 -76.009560 6107 Target temp. (K) : 129 200.00 6108 Current temp. (K) : 129 18.57 6109 Dipole (a.u.) : 129 -2.508383E-08 1.225543E-01 -8.148699E-01 6110 6111 6112 6113 NWChem DFT Module 6114 ----------------- 6115 6116 6117 6118 Caching 1-el integrals 6119 Time after variat. SCF: 13.6 6120 Time prior to 1st pass: 13.6 6121 6122 6123 Total DFT energy = -76.009684379296 6124 One electron energy = -123.162746284827 6125 Coulomb energy = 46.871745253942 6126 Exchange-Corr. energy = -8.960681075668 6127 Nuclear repulsion energy = 9.241997727257 6128 6129 Numeric. integr. density = 0.000000000000 6130 6131 Total iterative time = 0.0s 6132 6133 6134 6135 6136 DFT ENERGY GRADIENTS 6137 6138 atom coordinates gradient 6139 x y z x y z 6140 1 O -0.000000 -0.030820 0.206381 0.000000 -0.000588 -0.010301 6141 2 H 0.000000 1.588230 -0.577427 -0.000000 0.011822 0.006126 6142 3 H 0.000000 -1.349351 -1.011020 -0.000000 -0.011234 0.004175 6143 6144 6145 6146 QMD Run Information 6147 ------------------- 6148 Time elapsed (fs) : 31.445496 6149 Kin. energy (a.u.): 130 0.000108 6150 Pot. energy (a.u.): 130 -76.009684 6151 Tot. energy (a.u.): 130 -76.009577 6152 Target temp. (K) : 130 200.00 6153 Current temp. (K) : 130 22.67 6154 Dipole (a.u.) : 130 -2.173344E-08 1.217045E-01 -8.147843E-01 6155 6156 6157 6158 NWChem DFT Module 6159 ----------------- 6160 6161 6162 6163 Caching 1-el integrals 6164 Time after variat. SCF: 13.8 6165 Time prior to 1st pass: 13.8 6166 6167 6168 Total DFT energy = -76.009725884301 6169 One electron energy = -123.179418001020 6170 Coulomb energy = 46.879871559658 6171 Exchange-Corr. energy = -8.961723108844 6172 Nuclear repulsion energy = 9.251543665904 6173 6174 Numeric. integr. density = 0.000000000000 6175 6176 Total iterative time = 0.0s 6177 6178 6179 6180 6181 DFT ENERGY GRADIENTS 6182 6183 atom coordinates gradient 6184 x y z x y z 6185 1 O -0.000000 -0.030628 0.206364 0.000000 0.001497 -0.011033 6186 2 H 0.000000 1.584625 -0.576572 -0.000000 0.009712 0.007021 6187 3 H 0.000000 -1.348801 -1.011605 -0.000000 -0.011209 0.004012 6188 6189 6190 6191 QMD Run Information 6192 ------------------- 6193 Time elapsed (fs) : 31.687385 6194 Kin. energy (a.u.): 131 0.000217 6195 Pot. energy (a.u.): 131 -76.009726 6196 Tot. energy (a.u.): 131 -76.009509 6197 Target temp. (K) : 131 200.00 6198 Current temp. (K) : 131 45.76 6199 Dipole (a.u.) : 131 -2.183271E-08 1.209312E-01 -8.149221E-01 6200 6201 6202 6203 NWChem DFT Module 6204 ----------------- 6205 6206 6207 6208 Caching 1-el integrals 6209 Time after variat. SCF: 13.9 6210 Time prior to 1st pass: 13.9 6211 6212 6213 Total DFT energy = -76.009776134858 6214 One electron energy = -123.200113512011 6215 Coulomb energy = 46.889892440470 6216 Exchange-Corr. energy = -8.963017215111 6217 Nuclear repulsion energy = 9.263462151794 6218 6219 Numeric. integr. density = 0.000000000000 6220 6221 Total iterative time = 0.0s 6222 6223 6224 6225 6226 DFT ENERGY GRADIENTS 6227 6228 atom coordinates gradient 6229 x y z x y z 6230 1 O -0.000000 -0.030426 0.206385 0.000000 0.003794 -0.011925 6231 2 H 0.000000 1.580195 -0.576048 -0.000000 0.007201 0.008019 6232 3 H 0.000000 -1.347576 -1.012462 -0.000000 -0.010995 0.003906 6233 6234 6235 6236 QMD Run Information 6237 ------------------- 6238 Time elapsed (fs) : 31.929273 6239 Kin. energy (a.u.): 132 0.000267 6240 Pot. energy (a.u.): 132 -76.009776 6241 Tot. energy (a.u.): 132 -76.009509 6242 Target temp. (K) : 132 200.00 6243 Current temp. (K) : 132 56.17 6244 Dipole (a.u.) : 132 -1.598230E-08 1.201271E-01 -8.153078E-01 6245 6246 6247 6248 NWChem DFT Module 6249 ----------------- 6250 6251 6252 6253 Caching 1-el integrals 6254 Time after variat. SCF: 14.0 6255 Time prior to 1st pass: 14.0 6256 6257 6258 Total DFT energy = -76.009825788407 6259 One electron energy = -123.221795855395 6260 Coulomb energy = 46.900319024356 6261 Exchange-Corr. energy = -8.964371431479 6262 Nuclear repulsion energy = 9.276022474110 6263 6264 Numeric. integr. density = 0.000000000000 6265 6266 Total iterative time = 0.0s 6267 6268 6269 6270 6271 DFT ENERGY GRADIENTS 6272 6273 atom coordinates gradient 6274 x y z x y z 6275 1 O -0.000000 -0.030245 0.206445 0.000000 0.005962 -0.012846 6276 2 H 0.000000 1.575573 -0.575974 -0.000000 0.004652 0.008972 6277 3 H 0.000000 -1.345817 -1.013490 -0.000000 -0.010614 0.003874 6278 6279 6280 6281 QMD Run Information 6282 ------------------- 6283 Time elapsed (fs) : 32.171162 6284 Kin. energy (a.u.): 133 0.000259 6285 Pot. energy (a.u.): 133 -76.009826 6286 Tot. energy (a.u.): 133 -76.009567 6287 Target temp. (K) : 133 200.00 6288 Current temp. (K) : 133 54.47 6289 Dipole (a.u.) : 133 -1.725900E-08 1.194230E-01 -8.159085E-01 6290 6291 6292 6293 NWChem DFT Module 6294 ----------------- 6295 6296 6297 6298 Caching 1-el integrals 6299 Time after variat. SCF: 14.1 6300 Time prior to 1st pass: 14.1 6301 6302 6303 Total DFT energy = -76.009872662804 6304 One electron energy = -123.243038939393 6305 Coulomb energy = 46.910465286072 6306 Exchange-Corr. energy = -8.965697091931 6307 Nuclear repulsion energy = 9.288398082448 6308 6309 Numeric. integr. density = 0.000000000000 6310 6311 Total iterative time = 0.0s 6312 6313 6314 6315 6316 DFT ENERGY GRADIENTS 6317 6318 atom coordinates gradient 6319 x y z x y z 6320 1 O -0.000000 -0.030097 0.206543 0.000000 0.007864 -0.013728 6321 2 H 0.000000 1.571035 -0.576377 -0.000000 0.002228 0.009818 6322 3 H 0.000000 -1.343627 -1.014648 -0.000000 -0.010092 0.003910 6323 6324 6325 6326 QMD Run Information 6327 ------------------- 6328 Time elapsed (fs) : 32.413050 6329 Kin. energy (a.u.): 134 0.000312 6330 Pot. energy (a.u.): 134 -76.009873 6331 Tot. energy (a.u.): 134 -76.009560 6332 Target temp. (K) : 134 200.00 6333 Current temp. (K) : 134 65.76 6334 Dipole (a.u.) : 134 -1.702701E-08 1.188619E-01 -8.166996E-01 6335 6336 6337 6338 NWChem DFT Module 6339 ----------------- 6340 6341 6342 6343 Caching 1-el integrals 6344 Time after variat. SCF: 14.2 6345 Time prior to 1st pass: 14.2 6346 6347 6348 Total DFT energy = -76.009924195633 6349 One electron energy = -123.267168121245 6350 Coulomb energy = 46.921917887388 6351 Exchange-Corr. energy = -8.967202885523 6352 Nuclear repulsion energy = 9.302528923747 6353 6354 Numeric. integr. density = 0.000000000000 6355 6356 Total iterative time = 0.0s 6357 6358 6359 6360 6361 DFT ENERGY GRADIENTS 6362 6363 atom coordinates gradient 6364 x y z x y z 6365 1 O -0.000000 -0.029961 0.206703 0.000000 0.009786 -0.014699 6366 2 H 0.000000 1.565840 -0.577391 -0.000000 -0.000451 0.010679 6367 3 H 0.000000 -1.340599 -1.016166 -0.000000 -0.009335 0.004020 6368 6369 6370 6371 QMD Run Information 6372 ------------------- 6373 Time elapsed (fs) : 32.654938 6374 Kin. energy (a.u.): 135 0.000354 6375 Pot. energy (a.u.): 135 -76.009924 6376 Tot. energy (a.u.): 135 -76.009570 6377 Target temp. (K) : 135 200.00 6378 Current temp. (K) : 135 74.53 6379 Dipole (a.u.) : 135 -1.726277E-08 1.183611E-01 -8.178421E-01 6380 6381 6382 6383 NWChem DFT Module 6384 ----------------- 6385 6386 6387 6388 Caching 1-el integrals 6389 Time after variat. SCF: 14.3 6390 Time prior to 1st pass: 14.3 6391 6392 6393 Total DFT energy = -76.009971378383 6394 One electron energy = -123.289309648063 6395 Coulomb energy = 46.932333452933 6396 Exchange-Corr. energy = -8.968581855489 6397 Nuclear repulsion energy = 9.315586672237 6398 6399 Numeric. integr. density = 0.000000000000 6400 6401 Total iterative time = 0.0s 6402 6403 6404 6405 6406 DFT ENERGY GRADIENTS 6407 6408 atom coordinates gradient 6409 x y z x y z 6410 1 O -0.000000 -0.029865 0.206902 0.000000 0.011326 -0.015549 6411 2 H 0.000000 1.560981 -0.578909 -0.000000 -0.002846 0.011370 6412 3 H 0.000000 -1.337262 -1.017805 -0.000000 -0.008480 0.004179 6413 6414 6415 6416 QMD Run Information 6417 ------------------- 6418 Time elapsed (fs) : 32.896827 6419 Kin. energy (a.u.): 136 0.000421 6420 Pot. energy (a.u.): 136 -76.009971 6421 Tot. energy (a.u.): 136 -76.009551 6422 Target temp. (K) : 136 200.00 6423 Current temp. (K) : 136 88.55 6424 Dipole (a.u.) : 136 -1.263682E-08 1.180408E-01 -8.191610E-01 6425 6426 6427 6428 NWChem DFT Module 6429 ----------------- 6430 6431 6432 6433 Caching 1-el integrals 6434 Time after variat. SCF: 14.4 6435 Time prior to 1st pass: 14.4 6436 6437 6438 Total DFT energy = -76.010017836195 6439 One electron energy = -123.309093547603 6440 Coulomb energy = 46.941535866920 6441 Exchange-Corr. energy = -8.969811781078 6442 Nuclear repulsion energy = 9.327351625566 6443 6444 Numeric. integr. density = 0.000000000000 6445 6446 Total iterative time = 0.0s 6447 6448 6449 6450 6451 DFT ENERGY GRADIENTS 6452 6453 atom coordinates gradient 6454 x y z x y z 6455 1 O -0.000000 -0.029811 0.207144 0.000000 0.012456 -0.016243 6456 2 H 0.000000 1.556492 -0.580963 -0.000000 -0.004918 0.011869 6457 3 H 0.000000 -1.333622 -1.019593 -0.000000 -0.007538 0.004374 6458 6459 6460 6461 QMD Run Information 6462 ------------------- 6463 Time elapsed (fs) : 33.138715 6464 Kin. energy (a.u.): 137 0.000418 6465 Pot. energy (a.u.): 137 -76.010018 6466 Tot. energy (a.u.): 137 -76.009600 6467 Target temp. (K) : 137 200.00 6468 Current temp. (K) : 137 88.04 6469 Dipole (a.u.) : 137 -1.545235E-08 1.179030E-01 -8.206700E-01 6470 6471 6472 6473 NWChem DFT Module 6474 ----------------- 6475 6476 6477 6478 Caching 1-el integrals 6479 Time after variat. SCF: 14.5 6480 Time prior to 1st pass: 14.5 6481 6482 6483 Total DFT energy = -76.010067159543 6484 One electron energy = -123.325452788076 6485 Coulomb energy = 46.948479643117 6486 Exchange-Corr. energy = -8.970766433021 6487 Nuclear repulsion energy = 9.337672418438 6488 6489 Numeric. integr. density = 0.000000000000 6490 6491 Total iterative time = 0.0s 6492 6493 6494 6495 6496 DFT ENERGY GRADIENTS 6497 6498 atom coordinates gradient 6499 x y z x y z 6500 1 O -0.000000 -0.029801 0.207435 0.000000 0.013156 -0.016748 6501 2 H 0.000000 1.552373 -0.583607 -0.000000 -0.006642 0.012155 6502 3 H 0.000000 -1.329664 -1.021574 -0.000000 -0.006513 0.004593 6503 6504 6505 6506 QMD Run Information 6507 ------------------- 6508 Time elapsed (fs) : 33.380604 6509 Kin. energy (a.u.): 138 0.000477 6510 Pot. energy (a.u.): 138 -76.010067 6511 Tot. energy (a.u.): 138 -76.009591 6512 Target temp. (K) : 138 200.00 6513 Current temp. (K) : 138 100.31 6514 Dipole (a.u.) : 138 -1.944837E-08 1.179330E-01 -8.224013E-01 6515 6516 6517 6518 NWChem DFT Module 6519 ----------------- 6520 6521 6522 6523 Caching 1-el integrals 6524 Time after variat. SCF: 14.6 6525 Time prior to 1st pass: 14.6 6526 6527 6528 Total DFT energy = -76.010126703496 6529 One electron energy = -123.341261315607 6530 Coulomb energy = 46.955539668969 6531 Exchange-Corr. energy = -8.971741672794 6532 Nuclear repulsion energy = 9.347336615937 6533 6534 Numeric. integr. density = 0.000000000000 6535 6536 Total iterative time = 0.0s 6537 6538 6539 6540 6541 DFT ENERGY GRADIENTS 6542 6543 atom coordinates gradient 6544 x y z x y z 6545 1 O -0.000000 -0.029838 0.207816 0.000000 0.013447 -0.017075 6546 2 H 0.000000 1.548230 -0.587205 -0.000000 -0.008143 0.012224 6547 3 H 0.000000 -1.324945 -1.024012 -0.000000 -0.005303 0.004851 6548 6549 6550 6551 QMD Run Information 6552 ------------------- 6553 Time elapsed (fs) : 33.622492 6554 Kin. energy (a.u.): 139 0.000712 6555 Pot. energy (a.u.): 139 -76.010127 6556 Tot. energy (a.u.): 139 -76.009415 6557 Target temp. (K) : 139 200.00 6558 Current temp. (K) : 139 149.80 6559 Dipole (a.u.) : 139 -1.237730E-08 1.182046E-01 -8.245752E-01 6560 6561 6562 6563 NWChem DFT Module 6564 ----------------- 6565 6566 6567 6568 Caching 1-el integrals 6569 Time after variat. SCF: 14.7 6570 Time prior to 1st pass: 14.7 6571 6572 6573 Total DFT energy = -76.010198242939 6574 One electron energy = -123.355291084799 6575 Coulomb energy = 46.961589628405 6576 Exchange-Corr. energy = -8.972602958068 6577 Nuclear repulsion energy = 9.356106171524 6578 6579 Numeric. integr. density = 0.000000000000 6580 6581 Total iterative time = 0.0s 6582 6583 6584 6585 6586 DFT ENERGY GRADIENTS 6587 6588 atom coordinates gradient 6589 x y z x y z 6590 1 O -0.000000 -0.029928 0.208306 0.000000 0.013267 -0.017161 6591 2 H 0.000000 1.544034 -0.591965 -0.000000 -0.009380 0.012026 6592 3 H 0.000000 -1.319321 -1.027039 -0.000000 -0.003887 0.005135 6593 6594 6595 6596 QMD Run Information 6597 ------------------- 6598 Time elapsed (fs) : 33.864381 6599 Kin. energy (a.u.): 140 0.000778 6600 Pot. energy (a.u.): 140 -76.010198 6601 Tot. energy (a.u.): 140 -76.009420 6602 Target temp. (K) : 140 200.00 6603 Current temp. (K) : 140 163.83 6604 Dipole (a.u.) : 140 -1.669722E-08 1.187192E-01 -8.272925E-01 6605 6606 6607 6608 NWChem DFT Module 6609 ----------------- 6610 6611 6612 6613 Caching 1-el integrals 6614 Time after variat. SCF: 14.8 6615 Time prior to 1st pass: 14.8 6616 6617 6618 Total DFT energy = -76.010268844013 6619 One electron energy = -123.364483741870 6620 Coulomb energy = 46.965411762172 6621 Exchange-Corr. energy = -8.973176463253 6622 Nuclear repulsion energy = 9.361979598938 6623 6624 Numeric. integr. density = 0.000000000000 6625 6626 Total iterative time = 0.0s 6627 6628 6629 6630 6631 DFT ENERGY GRADIENTS 6632 6633 atom coordinates gradient 6634 x y z x y z 6635 1 O -0.000000 -0.030055 0.208819 0.000000 0.012637 -0.016946 6636 2 H 0.000000 1.540629 -0.597017 -0.000000 -0.010079 0.011576 6637 3 H 0.000000 -1.313894 -1.030120 -0.000000 -0.002558 0.005370 6638 6639 6640 6641 QMD Run Information 6642 ------------------- 6643 Time elapsed (fs) : 34.106269 6644 Kin. energy (a.u.): 141 0.000766 6645 Pot. energy (a.u.): 141 -76.010269 6646 Tot. energy (a.u.): 141 -76.009502 6647 Target temp. (K) : 141 200.00 6648 Current temp. (K) : 141 161.34 6649 Dipole (a.u.) : 141 -2.081882E-08 1.193710E-01 -8.300401E-01 6650 6651 6652 6653 NWChem DFT Module 6654 ----------------- 6655 6656 6657 6658 Caching 1-el integrals 6659 Time after variat. SCF: 14.9 6660 Time prior to 1st pass: 14.9 6661 6662 6663 Total DFT energy = -76.010339656550 6664 One electron energy = -123.368676731422 6665 Coulomb energy = 46.966840974262 6666 Exchange-Corr. energy = -8.973441233321 6667 Nuclear repulsion energy = 9.364937333932 6668 6669 Numeric. integr. density = 0.000000000000 6670 6671 Total iterative time = 0.0s 6672 6673 6674 6675 6676 DFT ENERGY GRADIENTS 6677 6678 atom coordinates gradient 6679 x y z x y z 6680 1 O -0.000000 -0.030215 0.209351 0.000000 0.011608 -0.016423 6681 2 H 0.000000 1.537997 -0.602314 -0.000000 -0.010263 0.010889 6682 3 H 0.000000 -1.308723 -1.033262 -0.000000 -0.001346 0.005535 6683 6684 6685 6686 QMD Run Information 6687 ------------------- 6688 Time elapsed (fs) : 34.348157 6689 Kin. energy (a.u.): 142 0.000726 6690 Pot. energy (a.u.): 142 -76.010340 6691 Tot. energy (a.u.): 142 -76.009614 6692 Target temp. (K) : 142 200.00 6693 Current temp. (K) : 142 152.77 6694 Dipole (a.u.) : 142 -2.199087E-08 1.201260E-01 -8.327856E-01 6695 6696 6697 6698 NWChem DFT Module 6699 ----------------- 6700 6701 6702 6703 Caching 1-el integrals 6704 Time after variat. SCF: 15.0 6705 Time prior to 1st pass: 15.0 6706 6707 6708 Total DFT energy = -76.010412171582 6709 One electron energy = -123.367498736563 6710 Coulomb energy = 46.965304656710 6711 Exchange-Corr. energy = -8.973336733173 6712 Nuclear repulsion energy = 9.365118641444 6713 6714 Numeric. integr. density = 0.000000000000 6715 6716 Total iterative time = 0.0s 6717 6718 6719 6720 6721 DFT ENERGY GRADIENTS 6722 6723 atom coordinates gradient 6724 x y z x y z 6725 1 O -0.000000 -0.030407 0.209915 0.000000 0.010211 -0.015568 6726 2 H 0.000000 1.536023 -0.607968 -0.000000 -0.009974 0.009957 6727 3 H 0.000000 -1.303697 -1.036566 -0.000000 -0.000237 0.005611 6728 6729 6730 6731 QMD Run Information 6732 ------------------- 6733 Time elapsed (fs) : 34.590046 6734 Kin. energy (a.u.): 143 0.000768 6735 Pot. energy (a.u.): 143 -76.010412 6736 Tot. energy (a.u.): 143 -76.009644 6737 Target temp. (K) : 143 200.00 6738 Current temp. (K) : 143 161.77 6739 Dipole (a.u.) : 143 -3.151453E-08 1.209868E-01 -8.356255E-01 6740 6741 6742 6743 NWChem DFT Module 6744 ----------------- 6745 6746 6747 6748 Caching 1-el integrals 6749 Time after variat. SCF: 15.1 6750 Time prior to 1st pass: 15.1 6751 6752 6753 Total DFT energy = -76.010483504118 6754 One electron energy = -123.361759191362 6755 Coulomb energy = 46.961587759142 6756 Exchange-Corr. energy = -8.972946315118 6757 Nuclear repulsion energy = 9.362634243219 6758 6759 Numeric. integr. density = 0.000000000000 6760 6761 Total iterative time = 0.0s 6762 6763 6764 6765 6766 DFT ENERGY GRADIENTS 6767 6768 atom coordinates gradient 6769 x y z x y z 6770 1 O -0.000000 -0.030624 0.210503 0.000000 0.008525 -0.014396 6771 2 H 0.000000 1.534678 -0.613868 -0.000000 -0.009263 0.008812 6772 3 H 0.000000 -1.298911 -1.040003 -0.000000 0.000737 0.005584 6773 6774 6775 6776 QMD Run Information 6777 ------------------- 6778 Time elapsed (fs) : 34.831934 6779 Kin. energy (a.u.): 144 0.000774 6780 Pot. energy (a.u.): 144 -76.010484 6781 Tot. energy (a.u.): 144 -76.009710 6782 Target temp. (K) : 144 200.00 6783 Current temp. (K) : 144 162.90 6784 Dipole (a.u.) : 144 -1.963413E-08 1.219453E-01 -8.385312E-01 6785 6786 6787 6788 NWChem DFT Module 6789 ----------------- 6790 6791 6792 6793 Caching 1-el integrals 6794 Time after variat. SCF: 15.2 6795 Time prior to 1st pass: 15.2 6796 6797 6798 Total DFT energy = -76.010558216841 6799 One electron energy = -123.350662512324 6800 Coulomb energy = 46.955122846078 6801 Exchange-Corr. energy = -8.972213840244 6802 Nuclear repulsion energy = 9.357195289648 6803 6804 Numeric. integr. density = 0.000000000000 6805 6806 Total iterative time = 0.0s 6807 6808 6809 6810 6811 DFT ENERGY GRADIENTS 6812 6813 atom coordinates gradient 6814 x y z x y z 6815 1 O -0.000000 -0.030889 0.211190 0.000000 0.006402 -0.012760 6816 2 H 0.000000 1.533748 -0.620740 -0.000000 -0.008083 0.007330 6817 3 H 0.000000 -1.293782 -1.044032 -0.000000 0.001681 0.005429 6818 6819 6820 6821 QMD Run Information 6822 ------------------- 6823 Time elapsed (fs) : 35.073823 6824 Kin. energy (a.u.): 145 0.000807 6825 Pot. energy (a.u.): 145 -76.010558 6826 Tot. energy (a.u.): 145 -76.009751 6827 Target temp. (K) : 145 200.00 6828 Current temp. (K) : 145 169.96 6829 Dipole (a.u.) : 145 -1.655859E-08 1.230866E-01 -8.418537E-01 6830 6831 6832 6833 NWChem DFT Module 6834 ----------------- 6835 6836 6837 6838 Caching 1-el integrals 6839 Time after variat. SCF: 15.3 6840 Time prior to 1st pass: 15.3 6841 6842 6843 Total DFT energy = -76.010619295541 6844 One electron energy = -123.336430497876 6845 Coulomb energy = 46.947183280375 6846 Exchange-Corr. energy = -8.971286293654 6847 Nuclear repulsion energy = 9.349914215614 6848 6849 Numeric. integr. density = 0.000000000000 6850 6851 Total iterative time = 0.0s 6852 6853 6854 6855 6856 DFT ENERGY GRADIENTS 6857 6858 atom coordinates gradient 6859 x y z x y z 6860 1 O -0.000000 -0.031150 0.211855 0.000000 0.004284 -0.010957 6861 2 H 0.000000 1.533325 -0.627354 -0.000000 -0.006702 0.005796 6862 3 H 0.000000 -1.289216 -1.047968 -0.000000 0.002418 0.005161 6863 6864 6865 6866 QMD Run Information 6867 ------------------- 6868 Time elapsed (fs) : 35.315711 6869 Kin. energy (a.u.): 146 0.000691 6870 Pot. energy (a.u.): 146 -76.010619 6871 Tot. energy (a.u.): 146 -76.009928 6872 Target temp. (K) : 146 200.00 6873 Current temp. (K) : 146 145.53 6874 Dipole (a.u.) : 146 1.991813E-09 1.241831E-01 -8.450061E-01 6875 6876 6877 6878 NWChem DFT Module 6879 ----------------- 6880 6881 6882 6883 Caching 1-el integrals 6884 Time after variat. SCF: 15.4 6885 Time prior to 1st pass: 15.4 6886 6887 6888 Total DFT energy = -76.010667175040 6889 One electron energy = -123.319427311004 6890 Coulomb energy = 46.937911292997 6891 Exchange-Corr. energy = -8.970183424717 6892 Nuclear repulsion energy = 9.341032267683 6893 6894 Numeric. integr. density = 0.000000000000 6895 6896 Total iterative time = 0.0s 6897 6898 6899 6900 6901 DFT ENERGY GRADIENTS 6902 6903 atom coordinates gradient 6904 x y z x y z 6905 1 O -0.000000 -0.031406 0.212509 0.000000 0.002201 -0.008992 6906 2 H 0.000000 1.533283 -0.633808 -0.000000 -0.005173 0.004219 6907 3 H 0.000000 -1.285099 -1.051899 -0.000000 0.002972 0.004773 6908 6909 6910 6911 QMD Run Information 6912 ------------------- 6913 Time elapsed (fs) : 35.557600 6914 Kin. energy (a.u.): 147 0.000763 6915 Pot. energy (a.u.): 147 -76.010667 6916 Tot. energy (a.u.): 147 -76.009904 6917 Target temp. (K) : 147 200.00 6918 Current temp. (K) : 147 160.71 6919 Dipole (a.u.) : 147 7.107253E-09 1.252402E-01 -8.480540E-01 6920 6921 6922 6923 NWChem DFT Module 6924 ----------------- 6925 6926 6927 6928 Caching 1-el integrals 6929 Time after variat. SCF: 15.5 6930 Time prior to 1st pass: 15.5 6931 6932 6933 Total DFT energy = -76.010701382114 6934 One electron energy = -123.300115949083 6935 Coulomb energy = 46.927526938916 6936 Exchange-Corr. energy = -8.968934431789 6937 Nuclear repulsion energy = 9.330822059843 6938 6939 Numeric. integr. density = 0.000000000000 6940 6941 Total iterative time = 0.0s 6942 6943 6944 6945 6946 DFT ENERGY GRADIENTS 6947 6948 atom coordinates gradient 6949 x y z x y z 6950 1 O -0.000000 -0.031656 0.213157 0.000000 0.000196 -0.006884 6951 2 H 0.000000 1.533517 -0.640128 -0.000000 -0.003553 0.002619 6952 3 H 0.000000 -1.281367 -1.055865 -0.000000 0.003357 0.004265 6953 6954 6955 6956 QMD Run Information 6957 ------------------- 6958 Time elapsed (fs) : 35.799488 6959 Kin. energy (a.u.): 148 0.000789 6960 Pot. energy (a.u.): 148 -76.010701 6961 Tot. energy (a.u.): 148 -76.009912 6962 Target temp. (K) : 148 200.00 6963 Current temp. (K) : 148 166.20 6964 Dipole (a.u.) : 148 9.084200E-09 1.262499E-01 -8.510246E-01 6965 6966 6967 6968 NWChem DFT Module 6969 ----------------- 6970 6971 6972 6973 Caching 1-el integrals 6974 Time after variat. SCF: 15.6 6975 Time prior to 1st pass: 15.6 6976 6977 6978 Total DFT energy = -76.010721935749 6979 One electron energy = -123.278065406907 6980 Coulomb energy = 46.915772089314 6981 Exchange-Corr. energy = -8.967510096260 6982 Nuclear repulsion energy = 9.319081478104 6983 6984 Numeric. integr. density = 0.000000000000 6985 6986 Total iterative time = 0.0s 6987 6988 6989 6990 6991 DFT ENERGY GRADIENTS 6992 6993 atom coordinates gradient 6994 x y z x y z 6995 1 O -0.000000 -0.031907 0.213830 0.000000 -0.001775 -0.004560 6996 2 H 0.000000 1.533945 -0.646598 -0.000000 -0.001825 0.000947 6997 3 H 0.000000 -1.277812 -1.060068 -0.000000 0.003600 0.003612 6998 6999 7000 7001 QMD Run Information 7002 ------------------- 7003 Time elapsed (fs) : 36.041376 7004 Kin. energy (a.u.): 149 0.000795 7005 Pot. energy (a.u.): 149 -76.010722 7006 Tot. energy (a.u.): 149 -76.009927 7007 Target temp. (K) : 149 200.00 7008 Current temp. (K) : 149 167.35 7009 Dipole (a.u.) : 149 2.411594E-08 1.272472E-01 -8.540647E-01 7010 7011 7012 7013 NWChem DFT Module 7014 ----------------- 7015 7016 7017 7018 Caching 1-el integrals 7019 Time after variat. SCF: 15.7 7020 Time prior to 1st pass: 15.7 7021 7022 7023 Total DFT energy = -76.010726160980 7024 One electron energy = -123.252216571251 7025 Coulomb energy = 46.902101411852 7026 Exchange-Corr. energy = -8.965850385658 7027 Nuclear repulsion energy = 9.305239384077 7028 7029 Numeric. integr. density = 0.000000000000 7030 7031 Total iterative time = 0.0s 7032 7033 7034 7035 7036 DFT ENERGY GRADIENTS 7037 7038 atom coordinates gradient 7039 x y z x y z 7040 1 O -0.000000 -0.032172 0.214572 0.000000 -0.003787 -0.001884 7041 2 H 0.000000 1.534511 -0.653640 -0.000000 0.000066 -0.000882 7042 3 H 0.000000 -1.274178 -1.064811 -0.000000 0.003720 0.002766 7043 7044 7045 7046 QMD Run Information 7047 ------------------- 7048 Time elapsed (fs) : 36.283265 7049 Kin. energy (a.u.): 150 0.000915 7050 Pot. energy (a.u.): 150 -76.010726 7051 Tot. energy (a.u.): 150 -76.009811 7052 Target temp. (K) : 150 200.00 7053 Current temp. (K) : 150 192.58 7054 Dipole (a.u.) : 150 2.479129E-08 1.282686E-01 -8.573680E-01 7055 7056 7057 7058 NWChem DFT Module 7059 ----------------- 7060 7061 7062 7063 Caching 1-el integrals 7064 Time after variat. SCF: 15.9 7065 Time prior to 1st pass: 15.9 7066 7067 7068 Total DFT energy = -76.010710630668 7069 One electron energy = -123.225053992047 7070 Coulomb energy = 46.887740031282 7071 Exchange-Corr. energy = -8.964096335379 7072 Nuclear repulsion energy = 9.290699665476 7073 7074 Numeric. integr. density = 0.000000000000 7075 7076 Total iterative time = 0.0s 7077 7078 7079 7080 7081 DFT ENERGY GRADIENTS 7082 7083 atom coordinates gradient 7084 x y z x y z 7085 1 O -0.000000 -0.032424 0.215324 0.000000 -0.005628 0.000901 7086 2 H 0.000000 1.535074 -0.660652 -0.000000 0.001910 -0.002697 7087 3 H 0.000000 -1.270737 -1.069718 -0.000000 0.003718 0.001796 7088 7089 7090 7091 QMD Run Information 7092 ------------------- 7093 Time elapsed (fs) : 36.525153 7094 Kin. energy (a.u.): 151 0.000907 7095 Pot. energy (a.u.): 151 -76.010711 7096 Tot. energy (a.u.): 151 -76.009803 7097 Target temp. (K) : 151 200.00 7098 Current temp. (K) : 151 191.03 7099 Dipole (a.u.) : 151 2.558132E-08 1.292418E-01 -8.606896E-01 7100 7101 7102 7103 NWChem DFT Module 7104 ----------------- 7105 7106 7107 7108 Caching 1-el integrals 7109 Time after variat. SCF: 16.0 7110 Time prior to 1st pass: 16.0 7111 7112 7113 Total DFT energy = -76.010674250758 7114 One electron energy = -123.196492918901 7115 Coulomb energy = 46.872660101245 7116 Exchange-Corr. energy = -8.962250277197 7117 Nuclear repulsion energy = 9.275408844094 7118 7119 Numeric. integr. density = 0.000000000000 7120 7121 Total iterative time = 0.0s 7122 7123 7124 7125 7126 DFT ENERGY GRADIENTS 7127 7128 atom coordinates gradient 7129 x y z x y z 7130 1 O -0.000000 -0.032667 0.216101 0.000000 -0.007304 0.003833 7131 2 H 0.000000 1.535553 -0.667788 0.000000 0.003697 -0.004516 7132 3 H 0.000000 -1.267368 -1.074915 -0.000000 0.003607 0.000683 7133 7134 7135 7136 QMD Run Information 7137 ------------------- 7138 Time elapsed (fs) : 36.767042 7139 Kin. energy (a.u.): 152 0.000933 7140 Pot. energy (a.u.): 152 -76.010674 7141 Tot. energy (a.u.): 152 -76.009742 7142 Target temp. (K) : 152 200.00 7143 Current temp. (K) : 152 196.34 7144 Dipole (a.u.) : 152 2.574689E-08 1.301658E-01 -8.640998E-01 7145 7146 7147 7148 NWChem DFT Module 7149 ----------------- 7150 7151 7152 7153 Caching 1-el integrals 7154 Time after variat. SCF: 16.1 7155 Time prior to 1st pass: 16.1 7156 7157 7158 Total DFT energy = -76.010616684889 7159 One electron energy = -123.167269560048 7160 Coulomb energy = 46.857229145078 7161 Exchange-Corr. energy = -8.960358363962 7162 Nuclear repulsion energy = 9.259782094042 7163 7164 Numeric. integr. density = 0.000000000000 7165 7166 Total iterative time = 0.0s 7167 7168 7169 7170 7171 DFT ENERGY GRADIENTS 7172 7173 atom coordinates gradient 7174 x y z x y z 7175 1 O -0.000000 -0.032894 0.216897 0.000000 -0.008766 0.006859 7176 2 H 0.000000 1.535847 -0.674977 0.000000 0.005361 -0.006301 7177 3 H 0.000000 -1.264056 -1.080372 -0.000000 0.003405 -0.000558 7178 7179 7180 7181 QMD Run Information 7182 ------------------- 7183 Time elapsed (fs) : 37.008930 7184 Kin. energy (a.u.): 153 0.000931 7185 Pot. energy (a.u.): 153 -76.010617 7186 Tot. energy (a.u.): 153 -76.009686 7187 Target temp. (K) : 153 200.00 7188 Current temp. (K) : 153 196.00 7189 Dipole (a.u.) : 153 2.821416E-08 1.310243E-01 -8.675767E-01 7190 7191 7192 7193 NWChem DFT Module 7194 ----------------- 7195 7196 7197 7198 Caching 1-el integrals 7199 Time after variat. SCF: 16.2 7200 Time prior to 1st pass: 16.2 7201 7202 7203 Total DFT energy = -76.010538812151 7204 One electron energy = -123.138144271304 7205 Coulomb energy = 46.841826985350 7206 Exchange-Corr. energy = -8.958468285968 7207 Nuclear repulsion energy = 9.244246759771 7208 7209 Numeric. integr. density = 0.000000000000 7210 7211 Total iterative time = 0.0s 7212 7213 7214 7215 7216 DFT ENERGY GRADIENTS 7217 7218 atom coordinates gradient 7219 x y z x y z 7220 1 O -0.000000 -0.033101 0.217707 0.000000 -0.009976 0.009928 7221 2 H 0.000000 1.535857 -0.682150 0.000000 0.006843 -0.008021 7222 3 H 0.000000 -1.260779 -1.086053 -0.000000 0.003133 -0.001907 7223 7224 7225 7226 QMD Run Information 7227 ------------------- 7228 Time elapsed (fs) : 37.250819 7229 Kin. energy (a.u.): 154 0.001055 7230 Pot. energy (a.u.): 154 -76.010539 7231 Tot. energy (a.u.): 154 -76.009484 7232 Target temp. (K) : 154 200.00 7233 Current temp. (K) : 154 222.00 7234 Dipole (a.u.) : 154 2.858456E-08 1.318043E-01 -8.710985E-01 7235 7236 7237 7238 NWChem DFT Module 7239 ----------------- 7240 7241 7242 7243 Caching 1-el integrals 7244 Time after variat. SCF: 16.3 7245 Time prior to 1st pass: 16.3 7246 7247 7248 Total DFT energy = -76.010440691953 7249 One electron energy = -123.109381906715 7250 Coulomb energy = 46.826571060933 7251 Exchange-Corr. energy = -8.956595476902 7252 Nuclear repulsion energy = 9.228965630730 7253 7254 Numeric. integr. density = 0.000000000000 7255 7256 Total iterative time = 0.0s 7257 7258 7259 7260 7261 DFT ENERGY GRADIENTS 7262 7263 atom coordinates gradient 7264 x y z x y z 7265 1 O -0.000000 -0.033287 0.218538 -0.000000 -0.010924 0.013041 7266 2 H 0.000000 1.535481 -0.689366 0.000000 0.008114 -0.009672 7267 3 H 0.000000 -1.257453 -1.092018 0.000000 0.002810 -0.003369 7268 7269 7270 7271 QMD Run Information 7272 ------------------- 7273 Time elapsed (fs) : 37.492707 7274 Kin. energy (a.u.): 155 0.000990 7275 Pot. energy (a.u.): 155 -76.010441 7276 Tot. energy (a.u.): 155 -76.009451 7277 Target temp. (K) : 155 200.00 7278 Current temp. (K) : 155 208.42 7279 Dipole (a.u.) : 155 3.470268E-08 1.325085E-01 -8.747055E-01 7280 7281 7282 7283 NWChem DFT Module 7284 ----------------- 7285 7286 7287 7288 Caching 1-el integrals 7289 Time after variat. SCF: 16.4 7290 Time prior to 1st pass: 16.4 7291 7292 7293 Total DFT energy = -76.010332074166 7294 One electron energy = -123.083529154670 7295 Coulomb energy = 46.812789950770 7296 Exchange-Corr. energy = -8.954904241592 7297 Nuclear repulsion energy = 9.215311371325 7298 7299 Numeric. integr. density = 0.000000000000 7300 7301 Total iterative time = 0.0s 7302 7303 7304 7305 7306 DFT ENERGY GRADIENTS 7307 7308 atom coordinates gradient 7309 x y z x y z 7310 1 O -0.000000 -0.033437 0.219330 -0.000000 -0.011534 0.015950 7311 2 H 0.000000 1.534660 -0.696112 0.000000 0.009051 -0.011126 7312 3 H 0.000000 -1.254253 -1.097847 0.000000 0.002483 -0.004824 7313 7314 7315 7316 QMD Run Information 7317 ------------------- 7318 Time elapsed (fs) : 37.734595 7319 Kin. energy (a.u.): 156 0.000883 7320 Pot. energy (a.u.): 156 -76.010332 7321 Tot. energy (a.u.): 156 -76.009449 7322 Target temp. (K) : 156 200.00 7323 Current temp. (K) : 156 185.86 7324 Dipole (a.u.) : 156 3.679234E-08 1.330878E-01 -8.781529E-01 7325 7326 7327 7328 NWChem DFT Module 7329 ----------------- 7330 7331 7332 7333 Caching 1-el integrals 7334 Time after variat. SCF: 16.5 7335 Time prior to 1st pass: 16.5 7336 7337 7338 Total DFT energy = -76.010220757555 7339 One electron energy = -123.061609651364 7340 Coulomb energy = 46.800982387962 7341 Exchange-Corr. energy = -8.953452433579 7342 Nuclear repulsion energy = 9.203858939425 7343 7344 Numeric. integr. density = 0.000000000000 7345 7346 Total iterative time = 0.0s 7347 7348 7349 7350 7351 DFT ENERGY GRADIENTS 7352 7353 atom coordinates gradient 7354 x y z x y z 7355 1 O -0.000000 -0.033547 0.220066 -0.000000 -0.011799 0.018563 7356 2 H 0.000000 1.533348 -0.702233 0.000000 0.009615 -0.012340 7357 3 H 0.000000 -1.251198 -1.103396 0.000000 0.002184 -0.006223 7358 7359 7360 7361 QMD Run Information 7362 ------------------- 7363 Time elapsed (fs) : 37.976484 7364 Kin. energy (a.u.): 157 0.000650 7365 Pot. energy (a.u.): 157 -76.010221 7366 Tot. energy (a.u.): 157 -76.009571 7367 Target temp. (K) : 157 200.00 7368 Current temp. (K) : 157 136.75 7369 Dipole (a.u.) : 157 4.086574E-08 1.335359E-01 -8.813786E-01 7370 7371 7372 7373 NWChem DFT Module 7374 ----------------- 7375 7376 7377 7378 Caching 1-el integrals 7379 Time after variat. SCF: 16.6 7380 Time prior to 1st pass: 16.6 7381 7382 7383 Total DFT energy = -76.010110115455 7384 One electron energy = -123.043820626052 7385 Coulomb energy = 46.791286194592 7386 Exchange-Corr. energy = -8.952268247688 7387 Nuclear repulsion energy = 9.194692563693 7388 7389 Numeric. integr. density = 0.000000000000 7390 7391 Total iterative time = 0.0s 7392 7393 7394 7395 7396 DFT ENERGY GRADIENTS 7397 7398 atom coordinates gradient 7399 x y z x y z 7400 1 O -0.000000 -0.033618 0.220752 -0.000000 -0.011729 0.020887 7401 2 H 0.000000 1.531480 -0.707807 0.000000 0.009799 -0.013323 7402 3 H 0.000000 -1.248197 -1.108723 0.000000 0.001931 -0.007564 7403 7404 7405 7406 QMD Run Information 7407 ------------------- 7408 Time elapsed (fs) : 38.218372 7409 Kin. energy (a.u.): 158 0.000628 7410 Pot. energy (a.u.): 158 -76.010110 7411 Tot. energy (a.u.): 158 -76.009483 7412 Target temp. (K) : 158 200.00 7413 Current temp. (K) : 158 132.11 7414 Dipole (a.u.) : 158 4.114920E-08 1.338592E-01 -8.844137E-01 7415 7416 7417 7418 NWChem DFT Module 7419 ----------------- 7420 7421 7422 7423 Caching 1-el integrals 7424 Time after variat. SCF: 16.7 7425 Time prior to 1st pass: 16.7 7426 7427 7428 Total DFT energy = -76.010015636876 7429 One electron energy = -123.032087410679 7430 Coulomb energy = 46.784712689108 7431 Exchange-Corr. energy = -8.951471631017 7432 Nuclear repulsion energy = 9.188830715713 7433 7434 Numeric. integr. density = 0.000000000000 7435 7436 Total iterative time = 0.0s 7437 7438 7439 7440 7441 DFT ENERGY GRADIENTS 7442 7443 atom coordinates gradient 7444 x y z x y z 7445 1 O -0.000000 -0.033646 0.221324 -0.000000 -0.011355 0.022684 7446 2 H 0.000000 1.529221 -0.712307 0.000000 0.009590 -0.013983 7447 3 H 0.000000 -1.245498 -1.113295 0.000000 0.001765 -0.008701 7448 7449 7450 7451 QMD Run Information 7452 ------------------- 7453 Time elapsed (fs) : 38.460261 7454 Kin. energy (a.u.): 159 0.000483 7455 Pot. energy (a.u.): 159 -76.010016 7456 Tot. energy (a.u.): 159 -76.009532 7457 Target temp. (K) : 159 200.00 7458 Current temp. (K) : 159 101.76 7459 Dipole (a.u.) : 159 4.080655E-08 1.340397E-01 -8.869805E-01 7460 7461 7462 7463 NWChem DFT Module 7464 ----------------- 7465 7466 7467 7468 Caching 1-el integrals 7469 Time after variat. SCF: 16.8 7470 Time prior to 1st pass: 16.8 7471 7472 7473 Total DFT energy = -76.009928459421 7474 One electron energy = -123.025104263640 7475 Coulomb energy = 46.780505368441 7476 Exchange-Corr. energy = -8.950971072864 7477 Nuclear repulsion energy = 9.185641508641 7478 7479 Numeric. integr. density = 0.000000000000 7480 7481 Total iterative time = 0.0s 7482 7483 7484 7485 7486 DFT ENERGY GRADIENTS 7487 7488 atom coordinates gradient 7489 x y z x y z 7490 1 O -0.000000 -0.033635 0.221853 -0.000000 -0.010644 0.024167 7491 2 H 0.000000 1.526272 -0.716321 0.000000 0.008961 -0.014403 7492 3 H 0.000000 -1.242719 -1.117683 0.000000 0.001683 -0.009764 7493 7494 7495 7496 QMD Run Information 7497 ------------------- 7498 Time elapsed (fs) : 38.702149 7499 Kin. energy (a.u.): 160 0.000477 7500 Pot. energy (a.u.): 160 -76.009928 7501 Tot. energy (a.u.): 160 -76.009452 7502 Target temp. (K) : 160 200.00 7503 Current temp. (K) : 160 100.38 7504 Dipole (a.u.) : 160 4.150923E-08 1.341084E-01 -8.894142E-01 7505 7506 7507 7508 NWChem DFT Module 7509 ----------------- 7510 7511 7512 7513 Caching 1-el integrals 7514 Time after variat. SCF: 16.9 7515 Time prior to 1st pass: 16.9 7516 7517 7518 Total DFT energy = -76.009845938366 7519 One electron energy = -123.023141898114 7520 Coulomb energy = 46.778768587819 7521 Exchange-Corr. energy = -8.950781583738 7522 Nuclear repulsion energy = 9.185308955667 7523 7524 Numeric. integr. density = 0.000000000000 7525 7526 Total iterative time = 0.0s 7527 7528 7529 7530 7531 DFT ENERGY GRADIENTS 7532 7533 atom coordinates gradient 7534 x y z x y z 7535 1 O -0.000000 -0.033584 0.222357 -0.000000 -0.009559 0.025353 7536 2 H 0.000000 1.522460 -0.719976 0.000000 0.007855 -0.014579 7537 3 H 0.000000 -1.239711 -1.122023 0.000000 0.001703 -0.010774 7538 7539 7540 7541 QMD Run Information 7542 ------------------- 7543 Time elapsed (fs) : 38.944038 7544 Kin. energy (a.u.): 161 0.000535 7545 Pot. energy (a.u.): 161 -76.009846 7546 Tot. energy (a.u.): 161 -76.009311 7547 Target temp. (K) : 161 200.00 7548 Current temp. (K) : 161 112.62 7549 Dipole (a.u.) : 161 4.171679E-08 1.340687E-01 -8.918001E-01 7550 7551 7552 7553 NWChem DFT Module 7554 ----------------- 7555 7556 7557 7558 Caching 1-el integrals 7559 Time after variat. SCF: 17.0 7560 Time prior to 1st pass: 17.0 7561 7562 7563 Total DFT energy = -76.009777459094 7564 One electron energy = -123.026939547991 7565 Coulomb energy = 46.780097070617 7566 Exchange-Corr. energy = -8.950971258302 7567 Nuclear repulsion energy = 9.188036276583 7568 7569 Numeric. integr. density = 0.000000000000 7570 7571 Total iterative time = 0.0s 7572 7573 7574 7575 7576 DFT ENERGY GRADIENTS 7577 7578 atom coordinates gradient 7579 x y z x y z 7580 1 O -0.000000 -0.033501 0.222774 -0.000000 -0.008229 0.026080 7581 2 H 0.000000 1.518222 -0.722836 0.000000 0.006390 -0.014484 7582 3 H 0.000000 -1.236796 -1.125775 0.000000 0.001839 -0.011597 7583 7584 7585 7586 QMD Run Information 7587 ------------------- 7588 Time elapsed (fs) : 39.185926 7589 Kin. energy (a.u.): 162 0.000487 7590 Pot. energy (a.u.): 162 -76.009777 7591 Tot. energy (a.u.): 162 -76.009291 7592 Target temp. (K) : 162 200.00 7593 Current temp. (K) : 162 102.46 7594 Dipole (a.u.) : 162 4.201004E-08 1.339086E-01 -8.938634E-01 7595 7596 7597 7598 NWChem DFT Module 7599 ----------------- 7600 7601 7602 7603 Caching 1-el integrals 7604 Time after variat. SCF: 17.1 7605 Time prior to 1st pass: 17.1 7606 7607 7608 Total DFT energy = -76.009718785269 7609 One electron energy = -123.035892604471 7610 Coulomb energy = 46.783651810262 7611 Exchange-Corr. energy = -8.951447335800 7612 Nuclear repulsion energy = 9.193969344739 7613 7614 Numeric. integr. density = 0.000000000000 7615 7616 Total iterative time = 0.0s 7617 7618 7619 7620 7621 DFT ENERGY GRADIENTS 7622 7623 atom coordinates gradient 7624 x y z x y z 7625 1 O -0.000000 -0.033384 0.223121 -0.000000 -0.006619 0.026366 7626 2 H 0.000000 1.513403 -0.725039 0.000000 0.004511 -0.014114 7627 3 H 0.000000 -1.233829 -1.129078 0.000000 0.002108 -0.012252 7628 7629 7630 7631 QMD Run Information 7632 ------------------- 7633 Time elapsed (fs) : 39.427815 7634 Kin. energy (a.u.): 163 0.000519 7635 Pot. energy (a.u.): 163 -76.009719 7636 Tot. energy (a.u.): 163 -76.009200 7637 Target temp. (K) : 163 200.00 7638 Current temp. (K) : 163 109.29 7639 Dipole (a.u.) : 163 4.224698E-08 1.336481E-01 -8.956943E-01 7640 7641 7642 7643 NWChem DFT Module 7644 ----------------- 7645 7646 7647 7648 Caching 1-el integrals 7649 Time after variat. SCF: 17.2 7650 Time prior to 1st pass: 17.2 7651 7652 7653 Total DFT energy = -76.009659781875 7654 One electron energy = -123.053012556029 7655 Coulomb energy = 46.791909740319 7656 Exchange-Corr. energy = -8.952507410777 7657 Nuclear repulsion energy = 9.203950444612 7658 7659 Numeric. integr. density = 0.000000000000 7660 7661 Total iterative time = 0.0s 7662 7663 7664 7665 7666 DFT ENERGY GRADIENTS 7667 7668 atom coordinates gradient 7669 x y z x y z 7670 1 O -0.000000 -0.033223 0.223428 -0.000000 -0.004564 0.026179 7671 2 H 0.000000 1.507499 -0.726782 0.000000 0.002000 -0.013410 7672 3 H 0.000000 -1.230484 -1.132218 0.000000 0.002564 -0.012769 7673 7674 7675 7676 QMD Run Information 7677 ------------------- 7678 Time elapsed (fs) : 39.669703 7679 Kin. energy (a.u.): 164 0.000448 7680 Pot. energy (a.u.): 164 -76.009660 7681 Tot. energy (a.u.): 164 -76.009212 7682 Target temp. (K) : 164 200.00 7683 Current temp. (K) : 164 94.27 7684 Dipole (a.u.) : 164 4.225691E-08 1.333514E-01 -8.973944E-01 7685 7686 7687 7688 NWChem DFT Module 7689 ----------------- 7690 7691 7692 7693 Caching 1-el integrals 7694 Time after variat. SCF: 17.3 7695 Time prior to 1st pass: 17.3 7696 7697 7698 Total DFT energy = -76.009611479881 7699 One electron energy = -123.072364296329 7700 Coulomb energy = 46.801027212709 7701 Exchange-Corr. energy = -8.953675631828 7702 Nuclear repulsion energy = 9.215401235567 7703 7704 Numeric. integr. density = 0.000000000000 7705 7706 Total iterative time = 0.0s 7707 7708 7709 7710 7711 DFT ENERGY GRADIENTS 7712 7713 atom coordinates gradient 7714 x y z x y z 7715 1 O -0.000000 -0.033062 0.223622 -0.000000 -0.002590 0.025587 7716 2 H 0.000000 1.502032 -0.727669 0.000000 -0.000502 -0.012560 7717 3 H 0.000000 -1.227578 -1.134408 0.000000 0.003092 -0.013027 7718 7719 7720 7721 QMD Run Information 7722 ------------------- 7723 Time elapsed (fs) : 39.911591 7724 Kin. energy (a.u.): 165 0.000355 7725 Pot. energy (a.u.): 165 -76.009611 7726 Tot. energy (a.u.): 165 -76.009257 7727 Target temp. (K) : 165 200.00 7728 Current temp. (K) : 165 74.68 7729 Dipole (a.u.) : 165 4.219314E-08 1.329910E-01 -8.986331E-01 7730 7731 7732 7733 NWChem DFT Module 7734 ----------------- 7735 7736 7737 7738 Caching 1-el integrals 7739 Time after variat. SCF: 17.4 7740 Time prior to 1st pass: 17.4 7741 7742 7743 Total DFT energy = -76.009565320821 7744 One electron energy = -123.096617266255 7745 Coulomb energy = 46.812673458582 7746 Exchange-Corr. energy = -8.955160637135 7747 Nuclear repulsion energy = 9.229539123987 7748 7749 Numeric. integr. density = 0.000000000000 7750 7751 Total iterative time = 0.0s 7752 7753 7754 7755 7756 DFT ENERGY GRADIENTS 7757 7758 atom coordinates gradient 7759 x y z x y z 7760 1 O -0.000000 -0.032884 0.223735 -0.000000 -0.000477 0.024541 7761 2 H 0.000000 1.496352 -0.727896 0.000000 -0.003281 -0.011479 7762 3 H 0.000000 -1.224717 -1.135969 0.000000 0.003758 -0.013063 7763 7764 7765 7766 QMD Run Information 7767 ------------------- 7768 Time elapsed (fs) : 40.153480 7769 Kin. energy (a.u.): 166 0.000398 7770 Pot. energy (a.u.): 166 -76.009565 7771 Tot. energy (a.u.): 166 -76.009167 7772 Target temp. (K) : 166 200.00 7773 Current temp. (K) : 166 83.79 7774 Dipole (a.u.) : 166 4.198176E-08 1.325703E-01 -8.995637E-01 7775 7776 7777 7778 NWChem DFT Module 7779 ----------------- 7780 7781 7782 7783 Caching 1-el integrals 7784 Time after variat. SCF: 17.5 7785 Time prior to 1st pass: 17.5 7786 7787 7788 Total DFT energy = -76.009519296188 7789 One electron energy = -123.124668658159 7790 Coulomb energy = 46.826291347457 7791 Exchange-Corr. energy = -8.956892176743 7792 Nuclear repulsion energy = 9.245750191258 7793 7794 Numeric. integr. density = 0.000000000000 7795 7796 Total iterative time = 0.0s 7797 7798 7799 7800 7801 DFT ENERGY GRADIENTS 7802 7803 atom coordinates gradient 7804 x y z x y z 7805 1 O -0.000000 -0.032700 0.223765 -0.000000 0.001678 0.023086 7806 2 H 0.000000 1.490707 -0.727496 0.000000 -0.006221 -0.010218 7807 3 H 0.000000 -1.221988 -1.136851 0.000000 0.004544 -0.012868 7808 7809 7810 7811 QMD Run Information 7812 ------------------- 7813 Time elapsed (fs) : 40.395368 7814 Kin. energy (a.u.): 167 0.000329 7815 Pot. energy (a.u.): 167 -76.009519 7816 Tot. energy (a.u.): 167 -76.009190 7817 Target temp. (K) : 167 200.00 7818 Current temp. (K) : 167 69.33 7819 Dipole (a.u.) : 167 4.173743E-08 1.321171E-01 -9.001631E-01 7820 7821 7822 7823 NWChem DFT Module 7824 ----------------- 7825 7826 7827 7828 Caching 1-el integrals 7829 Time after variat. SCF: 17.6 7830 Time prior to 1st pass: 17.6 7831 7832 7833 Total DFT energy = -76.009481983165 7834 One electron energy = -123.151072183197 7835 Coulomb energy = 46.839210372429 7836 Exchange-Corr. energy = -8.958531290481 7837 Nuclear repulsion energy = 9.260911118084 7838 7839 Numeric. integr. density = 0.000000000000 7840 7841 Total iterative time = 0.0s 7842 7843 7844 7845 7846 DFT ENERGY GRADIENTS 7847 7848 atom coordinates gradient 7849 x y z x y z 7850 1 O -0.000000 -0.032546 0.223718 -0.000000 0.003466 0.021527 7851 2 H 0.000000 1.486117 -0.726629 0.000000 -0.008771 -0.009032 7852 3 H 0.000000 -1.219848 -1.136962 0.000000 0.005305 -0.012495 7853 7854 7855 7856 QMD Run Information 7857 ------------------- 7858 Time elapsed (fs) : 40.637257 7859 Kin. energy (a.u.): 168 0.000278 7860 Pot. energy (a.u.): 168 -76.009482 7861 Tot. energy (a.u.): 168 -76.009204 7862 Target temp. (K) : 168 200.00 7863 Current temp. (K) : 168 58.61 7864 Dipole (a.u.) : 168 4.206252E-08 1.317244E-01 -9.003655E-01 7865 7866 7867 7868 NWChem DFT Module 7869 ----------------- 7870 7871 7872 7873 Caching 1-el integrals 7874 Time after variat. SCF: 17.7 7875 Time prior to 1st pass: 17.7 7876 7877 7878 Total DFT energy = -76.009449964326 7879 One electron energy = -123.179094092608 7880 Coulomb energy = 46.853033542366 7881 Exchange-Corr. energy = -8.960282599245 7882 Nuclear repulsion energy = 9.276893185161 7883 7884 Numeric. integr. density = 0.000000000000 7885 7886 Total iterative time = 0.0s 7887 7888 7889 7890 7891 DFT ENERGY GRADIENTS 7892 7893 atom coordinates gradient 7894 x y z x y z 7895 1 O -0.000000 -0.032402 0.223595 -0.000000 0.005116 0.019692 7896 2 H 0.000000 1.481949 -0.725256 0.000000 -0.011255 -0.007784 7897 3 H 0.000000 -1.217971 -1.136390 0.000000 0.006140 -0.011908 7898 7899 7900 7901 QMD Run Information 7902 ------------------- 7903 Time elapsed (fs) : 40.879145 7904 Kin. energy (a.u.): 169 0.000191 7905 Pot. energy (a.u.): 169 -76.009450 7906 Tot. energy (a.u.): 169 -76.009259 7907 Target temp. (K) : 169 200.00 7908 Current temp. (K) : 169 40.13 7909 Dipole (a.u.) : 169 4.202494E-08 1.313346E-01 -9.002335E-01 7910 7911 7912 7913 NWChem DFT Module 7914 ----------------- 7915 7916 7917 7918 Caching 1-el integrals 7919 Time after variat. SCF: 17.8 7920 Time prior to 1st pass: 17.8 7921 7922 7923 Total DFT energy = -76.009419511916 7924 One electron energy = -123.211322362254 7925 Coulomb energy = 46.869037825473 7926 Exchange-Corr. energy = -8.962307941778 7927 Nuclear repulsion energy = 9.295172966642 7928 7929 Numeric. integr. density = 0.000000000000 7930 7931 Total iterative time = 0.0s 7932 7933 7934 7935 7936 DFT ENERGY GRADIENTS 7937 7938 atom coordinates gradient 7939 x y z x y z 7940 1 O -0.000000 -0.032256 0.223383 -0.000000 0.006756 0.017403 7941 2 H 0.000000 1.477859 -0.723239 0.000000 -0.013891 -0.006364 7942 3 H 0.000000 -1.216192 -1.135046 0.000000 0.007135 -0.011039 7943 7944 7945 7946 QMD Run Information 7947 ------------------- 7948 Time elapsed (fs) : 41.121034 7949 Kin. energy (a.u.): 170 0.000186 7950 Pot. energy (a.u.): 170 -76.009420 7951 Tot. energy (a.u.): 170 -76.009233 7952 Target temp. (K) : 170 200.00 7953 Current temp. (K) : 170 39.20 7954 Dipole (a.u.) : 170 4.150956E-08 1.309171E-01 -8.997395E-01 7955 7956 7957 7958 NWChem DFT Module 7959 ----------------- 7960 7961 7962 7963 Caching 1-el integrals 7964 Time after variat. SCF: 17.9 7965 Time prior to 1st pass: 17.9 7966 7967 7968 Total DFT energy = -76.009398541115 7969 One electron energy = -123.240862569556 7970 Coulomb energy = 46.883787330957 7971 Exchange-Corr. energy = -8.964171589623 7972 Nuclear repulsion energy = 9.311848287107 7973 7974 Numeric. integr. density = 0.000000000000 7975 7976 Total iterative time = 0.0s 7977 7978 7979 7980 7981 DFT ENERGY GRADIENTS 7982 7983 atom coordinates gradient 7984 x y z x y z 7985 1 O -0.000000 -0.032141 0.223126 -0.000000 0.008017 0.015145 7986 2 H 0.000000 1.474740 -0.721004 0.000000 -0.016102 -0.005084 7987 3 H 0.000000 -1.214892 -1.133197 0.000000 0.008085 -0.010060 7988 7989 7990 7991 QMD Run Information 7992 ------------------- 7993 Time elapsed (fs) : 41.362922 7994 Kin. energy (a.u.): 171 0.000212 7995 Pot. energy (a.u.): 171 -76.009399 7996 Tot. energy (a.u.): 171 -76.009187 7997 Target temp. (K) : 171 200.00 7998 Current temp. (K) : 171 44.59 7999 Dipole (a.u.) : 171 4.143840E-08 1.305694E-01 -8.989850E-01 8000 8001 8002 8003 NWChem DFT Module 8004 ----------------- 8005 8006 8007 8008 Caching 1-el integrals 8009 Time after variat. SCF: 18.0 8010 Time prior to 1st pass: 18.0 8011 8012 8013 Total DFT energy = -76.009386011369 8014 One electron energy = -123.273412707685 8015 Coulomb energy = 46.900152061635 8016 Exchange-Corr. energy = -8.966237354630 8017 Nuclear repulsion energy = 9.330111989311 8018 8019 Numeric. integr. density = 0.000000000000 8020 8021 Total iterative time = 0.0s 8022 8023 8024 8025 8026 DFT ENERGY GRADIENTS 8027 8028 atom coordinates gradient 8029 x y z x y z 8030 1 O -0.000000 -0.032037 0.222768 -0.000000 0.009110 0.012476 8031 2 H 0.000000 1.472042 -0.718087 0.000000 -0.018289 -0.003707 8032 3 H 0.000000 -1.213849 -1.130439 0.000000 0.009179 -0.008768 8033 8034 8035 8036 QMD Run Information 8037 ------------------- 8038 Time elapsed (fs) : 41.604810 8039 Kin. energy (a.u.): 172 0.000352 8040 Pot. energy (a.u.): 172 -76.009386 8041 Tot. energy (a.u.): 172 -76.009034 8042 Target temp. (K) : 172 200.00 8043 Current temp. (K) : 172 74.09 8044 Dipole (a.u.) : 172 4.130988E-08 1.302209E-01 -8.977908E-01 8045 8046 8047 8048 NWChem DFT Module 8049 ----------------- 8050 8051 8052 8053 Caching 1-el integrals 8054 Time after variat. SCF: 18.2 8055 Time prior to 1st pass: 18.2 8056 8057 8058 Total DFT energy = -76.009382815873 8059 One electron energy = -123.310139812129 8060 Coulomb energy = 46.918736592610 8061 Exchange-Corr. energy = -8.968580227062 8062 Nuclear repulsion energy = 9.350600630708 8063 8064 Numeric. integr. density = 0.000000000000 8065 8066 Total iterative time = 0.0s 8067 8068 8069 8070 8071 DFT ENERGY GRADIENTS 8072 8073 atom coordinates gradient 8074 x y z x y z 8075 1 O -0.000000 -0.031943 0.222280 -0.000000 0.010002 0.009258 8076 2 H 0.000000 1.469829 -0.714269 0.000000 -0.020473 -0.002193 8077 3 H 0.000000 -1.213122 -1.126509 0.000000 0.010470 -0.007065 8078 8079 8080 8081 QMD Run Information 8082 ------------------- 8083 Time elapsed (fs) : 41.846699 8084 Kin. energy (a.u.): 173 0.000405 8085 Pot. energy (a.u.): 173 -76.009383 8086 Tot. energy (a.u.): 173 -76.008978 8087 Target temp. (K) : 173 200.00 8088 Current temp. (K) : 173 85.19 8089 Dipole (a.u.) : 173 3.763232E-08 1.298689E-01 -8.960286E-01 8090 8091 8092 8093 NWChem DFT Module 8094 ----------------- 8095 8096 8097 8098 Caching 1-el integrals 8099 Time after variat. SCF: 18.3 8100 Time prior to 1st pass: 18.3 8101 8102 8103 Total DFT energy = -76.009391992919 8104 One electron energy = -123.346962134422 8105 Coulomb energy = 46.937498831560 8106 Exchange-Corr. energy = -8.970940972642 8107 Nuclear repulsion energy = 9.371012282585 8108 8109 Numeric. integr. density = 0.000000000000 8110 8111 Total iterative time = 0.0s 8112 8113 8114 8115 8116 DFT ENERGY GRADIENTS 8117 8118 atom coordinates gradient 8119 x y z x y z 8120 1 O -0.000000 -0.031874 0.221696 -0.000000 0.010520 0.005806 8121 2 H 0.000000 1.468518 -0.709835 0.000000 -0.022348 -0.000719 8122 3 H 0.000000 -1.212908 -1.121666 0.000000 0.011828 -0.005086 8123 8124 8125 8126 QMD Run Information 8127 ------------------- 8128 Time elapsed (fs) : 42.088587 8129 Kin. energy (a.u.): 174 0.000516 8130 Pot. energy (a.u.): 174 -76.009392 8131 Tot. energy (a.u.): 174 -76.008876 8132 Target temp. (K) : 174 200.00 8133 Current temp. (K) : 174 108.62 8134 Dipole (a.u.) : 174 3.734640E-08 1.295599E-01 -8.937971E-01 8135 8136 8137 8138 NWChem DFT Module 8139 ----------------- 8140 8141 8142 8143 Caching 1-el integrals 8144 Time after variat. SCF: 18.4 8145 Time prior to 1st pass: 18.4 8146 8147 8148 Total DFT energy = -76.009418870450 8149 One electron energy = -123.380355221767 8150 Coulomb energy = 46.954672626809 8151 Exchange-Corr. energy = -8.973095987315 8152 Nuclear repulsion energy = 9.389359711822 8153 8154 Numeric. integr. density = 0.000000000000 8155 8156 Total iterative time = 0.0s 8157 8158 8159 8160 8161 DFT ENERGY GRADIENTS 8162 8163 atom coordinates gradient 8164 x y z x y z 8165 1 O -0.000000 -0.031838 0.221052 -0.000000 0.010552 0.002419 8166 2 H 0.000000 1.468378 -0.705068 0.000000 -0.023678 0.000566 8167 3 H 0.000000 -1.213345 -1.116218 0.000000 0.013126 -0.002984 8168 8169 8170 8171 QMD Run Information 8172 ------------------- 8173 Time elapsed (fs) : 42.330476 8174 Kin. energy (a.u.): 175 0.000601 8175 Pot. energy (a.u.): 175 -76.009419 8176 Tot. energy (a.u.): 175 -76.008818 8177 Target temp. (K) : 175 200.00 8178 Current temp. (K) : 175 126.58 8179 Dipole (a.u.) : 175 3.663129E-08 1.293265E-01 -8.912162E-01 8180 8181 8182 8183 NWChem DFT Module 8184 ----------------- 8185 8186 8187 8188 Caching 1-el integrals 8189 Time after variat. SCF: 18.5 8190 Time prior to 1st pass: 18.5 8191 8192 8193 Total DFT energy = -76.009467885635 8194 One electron energy = -123.405461853057 8195 Coulomb energy = 46.967781821393 8196 Exchange-Corr. energy = -8.974733011398 8197 Nuclear repulsion energy = 9.402945157427 8198 8199 Numeric. integr. density = 0.000000000000 8200 8201 Total iterative time = 0.0s 8202 8203 8204 8205 8206 DFT ENERGY GRADIENTS 8207 8208 atom coordinates gradient 8209 x y z x y z 8210 1 O -0.000000 -0.031839 0.220430 -0.000000 0.010071 -0.000421 8211 2 H 0.000000 1.469503 -0.700552 0.000000 -0.024233 0.001476 8212 3 H 0.000000 -1.214460 -1.110864 0.000000 0.014162 -0.001055 8213 8214 8215 8216 QMD Run Information 8217 ------------------- 8218 Time elapsed (fs) : 42.572364 8219 Kin. energy (a.u.): 176 0.000540 8220 Pot. energy (a.u.): 176 -76.009468 8221 Tot. energy (a.u.): 176 -76.008928 8222 Target temp. (K) : 176 200.00 8223 Current temp. (K) : 176 113.73 8224 Dipole (a.u.) : 176 3.655738E-08 1.292006E-01 -8.885988E-01 8225 8226 8227 8228 NWChem DFT Module 8229 ----------------- 8230 8231 8232 8233 Caching 1-el integrals 8234 Time after variat. SCF: 18.6 8235 Time prior to 1st pass: 18.6 8236 8237 8238 Total DFT energy = -76.009541474435 8239 One electron energy = -123.420608376329 8240 Coulomb energy = 46.975960029010 8241 Exchange-Corr. energy = -8.975743765635 8242 Nuclear repulsion energy = 9.410850638520 8243 8244 Numeric. integr. density = 0.000000000000 8245 8246 Total iterative time = 0.0s 8247 8248 8249 8250 8251 DFT ENERGY GRADIENTS 8252 8253 atom coordinates gradient 8254 x y z x y z 8255 1 O -0.000000 -0.031872 0.219873 -0.000000 0.009157 -0.002508 8256 2 H 0.000000 1.471764 -0.696574 -0.000000 -0.023997 0.001966 8257 3 H 0.000000 -1.216193 -1.106002 0.000000 0.014840 0.000541 8258 8259 8260 8261 QMD Run Information 8262 ------------------- 8263 Time elapsed (fs) : 42.814253 8264 Kin. energy (a.u.): 177 0.000480 8265 Pot. energy (a.u.): 177 -76.009541 8266 Tot. energy (a.u.): 177 -76.009061 8267 Target temp. (K) : 177 200.00 8268 Current temp. (K) : 177 101.06 8269 Dipole (a.u.) : 177 3.534759E-08 1.291829E-01 -8.861253E-01 8270 8271 8272 8273 NWChem DFT Module 8274 ----------------- 8275 8276 8277 8278 Caching 1-el integrals 8279 Time after variat. SCF: 18.7 8280 Time prior to 1st pass: 18.7 8281 8282 8283 Total DFT energy = -76.009648110214 8284 One electron energy = -123.427429381487 8285 Coulomb energy = 46.980099384863 8286 Exchange-Corr. energy = -8.976238734072 8287 Nuclear repulsion energy = 9.413920620481 8288 8289 Numeric. integr. density = 0.000000000000 8290 8291 Total iterative time = 0.0s 8292 8293 8294 8295 8296 DFT ENERGY GRADIENTS 8297 8298 atom coordinates gradient 8299 x y z x y z 8300 1 O -0.000000 -0.031937 0.219326 -0.000000 0.007778 -0.004043 8301 2 H 0.000000 1.475325 -0.692713 -0.000000 -0.022982 0.002109 8302 3 H 0.000000 -1.218727 -1.101182 0.000000 0.015204 0.001935 8303 8304 8305 8306 QMD Run Information 8307 ------------------- 8308 Time elapsed (fs) : 43.056141 8309 Kin. energy (a.u.): 178 0.000557 8310 Pot. energy (a.u.): 178 -76.009648 8311 Tot. energy (a.u.): 178 -76.009091 8312 Target temp. (K) : 178 200.00 8313 Current temp. (K) : 178 117.20 8314 Dipole (a.u.) : 178 3.558562E-08 1.292609E-01 -8.835613E-01 8315 8316 8317 8318 NWChem DFT Module 8319 ----------------- 8320 8321 8322 8323 Caching 1-el integrals 8324 Time after variat. SCF: 18.8 8325 Time prior to 1st pass: 18.8 8326 8327 8328 Total DFT energy = -76.009779451025 8329 One electron energy = -123.425251209455 8330 Coulomb energy = 46.979574424456 8331 Exchange-Corr. energy = -8.976145201503 8332 Nuclear repulsion energy = 9.412042535476 8333 8334 Numeric. integr. density = 0.000000000000 8335 8336 Total iterative time = 0.0s 8337 8338 8339 8340 8341 DFT ENERGY GRADIENTS 8342 8343 atom coordinates gradient 8344 x y z x y z 8345 1 O -0.000000 -0.032024 0.218818 0.000000 0.006067 -0.004955 8346 2 H 0.000000 1.479946 -0.689139 -0.000000 -0.021283 0.001925 8347 3 H 0.000000 -1.221955 -1.096684 0.000000 0.015215 0.003030 8348 8349 8350 8351 QMD Run Information 8352 ------------------- 8353 Time elapsed (fs) : 43.298029 8354 Kin. energy (a.u.): 179 0.000627 8355 Pot. energy (a.u.): 179 -76.009779 8356 Tot. energy (a.u.): 179 -76.009152 8357 Target temp. (K) : 179 200.00 8358 Current temp. (K) : 179 132.02 8359 Dipole (a.u.) : 179 3.535939E-08 1.294449E-01 -8.810386E-01 8360 8361 8362 8363 NWChem DFT Module 8364 ----------------- 8365 8366 8367 8368 Caching 1-el integrals 8369 Time after variat. SCF: 18.9 8370 Time prior to 1st pass: 18.9 8371 8372 8373 Total DFT energy = -76.009910496346 8374 One electron energy = -123.416777712124 8375 Coulomb energy = 46.976448819438 8376 Exchange-Corr. energy = -8.975711814011 8377 Nuclear repulsion energy = 9.406130210351 8378 8379 Numeric. integr. density = 0.000000000000 8380 8381 Total iterative time = 0.0s 8382 8383 8384 8385 8386 DFT ENERGY GRADIENTS 8387 8388 atom coordinates gradient 8389 x y z x y z 8390 1 O -0.000000 -0.032115 0.218416 0.000000 0.004386 -0.005184 8391 2 H 0.000000 1.484787 -0.686306 -0.000000 -0.019269 0.001511 8392 3 H 0.000000 -1.225354 -1.093149 0.000000 0.014884 0.003673 8393 8394 8395 8396 QMD Run Information 8397 ------------------- 8398 Time elapsed (fs) : 43.539918 8399 Kin. energy (a.u.): 180 0.000680 8400 Pot. energy (a.u.): 180 -76.009910 8401 Tot. energy (a.u.): 180 -76.009231 8402 Target temp. (K) : 180 200.00 8403 Current temp. (K) : 180 143.11 8404 Dipole (a.u.) : 180 3.553304E-08 1.296338E-01 -8.789158E-01 8405 8406 8407 8408 NWChem DFT Module 8409 ----------------- 8410 8411 8412 8413 Caching 1-el integrals 8414 Time after variat. SCF: 19.0 8415 Time prior to 1st pass: 19.0 8416 8417 8418 Total DFT energy = -76.010059423599 8419 One electron energy = -123.399268622472 8420 Coulomb energy = 46.968134387164 8421 Exchange-Corr. energy = -8.974627575491 8422 Nuclear repulsion energy = 9.395702387200 8423 8424 Numeric. integr. density = 0.000000000000 8425 8426 Total iterative time = 0.0s 8427 8428 8429 8430 8431 DFT ENERGY GRADIENTS 8432 8433 atom coordinates gradient 8434 x y z x y z 8435 1 O -0.000000 -0.032221 0.218034 -0.000000 0.002492 -0.004864 8436 2 H 0.000000 1.490659 -0.683564 -0.000000 -0.016664 0.000849 8437 3 H 0.000000 -1.229551 -1.089824 0.000000 0.014173 0.004014 8438 8439 8440 8441 QMD Run Information 8442 ------------------- 8443 Time elapsed (fs) : 43.781806 8444 Kin. energy (a.u.): 181 0.000731 8445 Pot. energy (a.u.): 181 -76.010059 8446 Tot. energy (a.u.): 181 -76.009328 8447 Target temp. (K) : 181 200.00 8448 Current temp. (K) : 181 153.95 8449 Dipole (a.u.) : 181 3.505362E-08 1.298141E-01 -8.768227E-01 8450 8451 8452 8453 NWChem DFT Module 8454 ----------------- 8455 8456 8457 8458 Caching 1-el integrals 8459 Time after variat. SCF: 19.1 8460 Time prior to 1st pass: 19.1 8461 8462 8463 Total DFT energy = -76.010216551248 8464 One electron energy = -123.374846108856 8465 Coulomb energy = 46.956819113610 8466 Exchange-Corr. energy = -8.973154308868 8467 Nuclear repulsion energy = 9.380964752866 8468 8469 Numeric. integr. density = 0.000000000000 8470 8471 Total iterative time = 0.0s 8472 8473 8474 8475 8476 DFT ENERGY GRADIENTS 8477 8478 atom coordinates gradient 8479 x y z x y z 8480 1 O -0.000000 -0.032337 0.217662 0.000000 0.000438 -0.004064 8481 2 H 0.000000 1.497539 -0.680825 0.000000 -0.013520 -0.000012 8482 3 H 0.000000 -1.234592 -1.086666 -0.000000 0.013082 0.004076 8483 8484 8485 8486 QMD Run Information 8487 ------------------- 8488 Time elapsed (fs) : 44.023695 8489 Kin. energy (a.u.): 182 0.000976 8490 Pot. energy (a.u.): 182 -76.010217 8491 Tot. energy (a.u.): 182 -76.009241 8492 Target temp. (K) : 182 200.00 8493 Current temp. (K) : 182 205.46 8494 Dipole (a.u.) : 182 3.501642E-08 1.300594E-01 -8.746250E-01 8495 8496 8497 8498 NWChem DFT Module 8499 ----------------- 8500 8501 8502 8503 Caching 1-el integrals 8504 Time after variat. SCF: 19.2 8505 Time prior to 1st pass: 19.2 8506 8507 8508 Total DFT energy = -76.010372156203 8509 One electron energy = -123.342831400081 8510 Coulomb energy = 46.941817028063 8511 Exchange-Corr. energy = -8.971207315142 8512 Nuclear repulsion energy = 9.361849530956 8513 8514 Numeric. integr. density = 0.000000000000 8515 8516 Total iterative time = 0.0s 8517 8518 8519 8520 8521 DFT ENERGY GRADIENTS 8522 8523 atom coordinates gradient 8524 x y z x y z 8525 1 O -0.000000 -0.032460 0.217286 0.000000 -0.001744 -0.002814 8526 2 H 0.000000 1.505531 -0.677943 -0.000000 -0.009838 -0.001042 8527 3 H 0.000000 -1.240626 -1.083572 -0.000000 0.011582 0.003856 8528 8529 8530 8531 QMD Run Information 8532 ------------------- 8533 Time elapsed (fs) : 44.265583 8534 Kin. energy (a.u.): 183 0.001173 8535 Pot. energy (a.u.): 183 -76.010372 8536 Tot. energy (a.u.): 183 -76.009199 8537 Target temp. (K) : 183 200.00 8538 Current temp. (K) : 183 247.04 8539 Dipole (a.u.) : 183 3.484016E-08 1.303161E-01 -8.722796E-01 8540 8541 8542 8543 NWChem DFT Module 8544 ----------------- 8545 8546 8547 8548 Caching 1-el integrals 8549 Time after variat. SCF: 19.3 8550 Time prior to 1st pass: 19.3 8551 8552 8553 Total DFT energy = -76.010500299917 8554 One electron energy = -123.307045465413 8555 Coulomb energy = 46.924965394342 8556 Exchange-Corr. energy = -8.969022858077 8557 Nuclear repulsion energy = 9.340602629231 8558 8559 Numeric. integr. density = 0.000000000000 8560 8561 Total iterative time = 0.0s 8562 8563 8564 8565 8566 DFT ENERGY GRADIENTS 8567 8568 atom coordinates gradient 8569 x y z x y z 8570 1 O -0.000000 -0.032574 0.216931 0.000000 -0.003778 -0.001310 8571 2 H 0.000000 1.513798 -0.675097 0.000000 -0.006050 -0.002089 8572 3 H 0.000000 -1.247089 -1.080783 -0.000000 0.009828 0.003400 8573 8574 8575 8576 QMD Run Information 8577 ------------------- 8578 Time elapsed (fs) : 44.507472 8579 Kin. energy (a.u.): 184 0.001015 8580 Pot. energy (a.u.): 184 -76.010500 8581 Tot. energy (a.u.): 184 -76.009485 8582 Target temp. (K) : 184 200.00 8583 Current temp. (K) : 184 213.76 8584 Dipole (a.u.) : 184 3.333685E-08 1.305353E-01 -8.699730E-01 8585 8586 8587 8588 NWChem DFT Module 8589 ----------------- 8590 8591 8592 8593 Caching 1-el integrals 8594 Time after variat. SCF: 19.4 8595 Time prior to 1st pass: 19.4 8596 8597 8598 Total DFT energy = -76.010590937555 8599 One electron energy = -123.270612550504 8600 Coulomb energy = 46.907766222612 8601 Exchange-Corr. energy = -8.966793902901 8602 Nuclear repulsion energy = 9.319049293238 8603 8604 Numeric. integr. density = 0.000000000000 8605 8606 Total iterative time = 0.0s 8607 8608 8609 8610 8611 DFT ENERGY GRADIENTS 8612 8613 atom coordinates gradient 8614 x y z x y z 8615 1 O -0.000000 -0.032666 0.216607 -0.000000 -0.005505 0.000274 8616 2 H 0.000000 1.521763 -0.672354 0.000000 -0.002454 -0.003049 8617 3 H 0.000000 -1.253583 -1.078380 -0.000000 0.007958 0.002774 8618 8619 8620 8621 QMD Run Information 8622 ------------------- 8623 Time elapsed (fs) : 44.749360 8624 Kin. energy (a.u.): 185 0.001173 8625 Pot. energy (a.u.): 185 -76.010591 8626 Tot. energy (a.u.): 185 -76.009418 8627 Target temp. (K) : 185 200.00 8628 Current temp. (K) : 185 246.85 8629 Dipole (a.u.) : 185 3.331429E-08 1.306886E-01 -8.678006E-01 8630 8631 8632 8633 NWChem DFT Module 8634 ----------------- 8635 8636 8637 8638 Caching 1-el integrals 8639 Time after variat. SCF: 19.5 8640 Time prior to 1st pass: 19.5 8641 8642 8643 Total DFT energy = -76.010647391063 8644 One electron energy = -123.233672574917 8645 Coulomb energy = 46.890309220431 8646 Exchange-Corr. energy = -8.964530382116 8647 Nuclear repulsion energy = 9.297246345540 8648 8649 Numeric. integr. density = 0.000000000000 8650 8651 Total iterative time = 0.0s 8652 8653 8654 8655 8656 DFT ENERGY GRADIENTS 8657 8658 atom coordinates gradient 8659 x y z x y z 8660 1 O -0.000000 -0.032737 0.216295 0.000000 -0.006941 0.001898 8661 2 H 0.000000 1.529523 -0.669564 0.000000 0.000974 -0.003910 8662 3 H 0.000000 -1.260228 -1.076227 -0.000000 0.005967 0.002012 8663 8664 8665 8666 QMD Run Information 8667 ------------------- 8668 Time elapsed (fs) : 44.991248 8669 Kin. energy (a.u.): 186 0.000893 8670 Pot. energy (a.u.): 186 -76.010647 8671 Tot. energy (a.u.): 186 -76.009755 8672 Target temp. (K) : 186 200.00 8673 Current temp. (K) : 186 187.96 8674 Dipole (a.u.) : 186 3.275902E-08 1.307690E-01 -8.656759E-01 8675 8676 8677 8678 NWChem DFT Module 8679 ----------------- 8680 8681 8682 8683 Caching 1-el integrals 8684 Time after variat. SCF: 19.6 8685 Time prior to 1st pass: 19.6 8686 8687 8688 Total DFT energy = -76.010670711752 8689 One electron energy = -123.200143919851 8690 Coulomb energy = 46.874479958073 8691 Exchange-Corr. energy = -8.962475499115 8692 Nuclear repulsion energy = 9.277468749141 8693 8694 Numeric. integr. density = 0.000000000000 8695 8696 Total iterative time = 0.0s 8697 8698 8699 8700 8701 DFT ENERGY GRADIENTS 8702 8703 atom coordinates gradient 8704 x y z x y z 8705 1 O -0.000000 -0.032777 0.216012 0.000000 -0.007968 0.003363 8706 2 H 0.000000 1.536377 -0.666881 0.000000 0.003913 -0.004581 8707 3 H 0.000000 -1.266447 -1.074414 -0.000000 0.004055 0.001217 8708 8709 8710 8711 QMD Run Information 8712 ------------------- 8713 Time elapsed (fs) : 45.233137 8714 Kin. energy (a.u.): 187 0.000857 8715 Pot. energy (a.u.): 187 -76.010671 8716 Tot. energy (a.u.): 187 -76.009814 8717 Target temp. (K) : 187 200.00 8718 Current temp. (K) : 187 180.36 8719 Dipole (a.u.) : 187 2.728730E-08 1.307585E-01 -8.637362E-01 8720 8721 8722 8723 NWChem DFT Module 8724 ----------------- 8725 8726 8727 8728 Caching 1-el integrals 8729 Time after variat. SCF: 19.7 8730 Time prior to 1st pass: 19.7 8731 8732 8733 Total DFT energy = -76.010670054670 8734 One electron energy = -123.168837788518 8735 Coulomb energy = 46.859729303588 8736 Exchange-Corr. energy = -8.960556638272 8737 Nuclear repulsion energy = 9.258995068532 8738 8739 Numeric. integr. density = 0.000000000000 8740 8741 Total iterative time = 0.0s 8742 8743 8744 8745 8746 DFT ENERGY GRADIENTS 8747 8748 atom coordinates gradient 8749 x y z x y z 8750 1 O -0.000000 -0.032788 0.215732 0.000000 -0.008660 0.004703 8751 2 H 0.000000 1.542668 -0.664094 -0.000000 0.006512 -0.005090 8752 3 H 0.000000 -1.272558 -1.072760 -0.000000 0.002149 0.000387 8753 8754 8755 8756 QMD Run Information 8757 ------------------- 8758 Time elapsed (fs) : 45.475025 8759 Kin. energy (a.u.): 188 0.000778 8760 Pot. energy (a.u.): 188 -76.010670 8761 Tot. energy (a.u.): 188 -76.009893 8762 Target temp. (K) : 188 200.00 8763 Current temp. (K) : 188 163.68 8764 Dipole (a.u.) : 188 2.655324E-08 1.306568E-01 -8.618436E-01 8765 8766 8767 8768 NWChem DFT Module 8769 ----------------- 8770 8771 8772 8773 Caching 1-el integrals 8774 Time after variat. SCF: 19.8 8775 Time prior to 1st pass: 19.8 8776 8777 8778 Total DFT energy = -76.010649994437 8779 One electron energy = -123.139394066636 8780 Coulomb energy = 46.845910330905 8781 Exchange-Corr. energy = -8.958753209468 8782 Nuclear repulsion energy = 9.241586950762 8783 8784 Numeric. integr. density = 0.000000000000 8785 8786 Total iterative time = 0.0s 8787 8788 8789 8790 8791 DFT ENERGY GRADIENTS 8792 8793 atom coordinates gradient 8794 x y z x y z 8795 1 O -0.000000 -0.032770 0.215438 0.000000 -0.009044 0.005913 8796 2 H 0.000000 1.548556 -0.661054 -0.000000 0.008829 -0.005441 8797 3 H 0.000000 -1.278737 -1.071141 -0.000000 0.000215 -0.000472 8798 8799 8800 8801 QMD Run Information 8802 ------------------- 8803 Time elapsed (fs) : 45.716914 8804 Kin. energy (a.u.): 189 0.000856 8805 Pot. energy (a.u.): 189 -76.010650 8806 Tot. energy (a.u.): 189 -76.009794 8807 Target temp. (K) : 189 200.00 8808 Current temp. (K) : 189 180.11 8809 Dipole (a.u.) : 189 2.662867E-08 1.304546E-01 -8.599072E-01 8810 8811 8812 8813 NWChem DFT Module 8814 ----------------- 8815 8816 8817 8818 Caching 1-el integrals 8819 Time after variat. SCF: 19.9 8820 Time prior to 1st pass: 19.9 8821 8822 8823 Total DFT energy = -76.010614901516 8824 One electron energy = -123.112757947200 8825 Coulomb energy = 46.833490653011 8826 Exchange-Corr. energy = -8.957124589242 8827 Nuclear repulsion energy = 9.225776981915 8828 8829 Numeric. integr. density = 0.000000000000 8830 8831 Total iterative time = 0.0s 8832 8833 8834 8835 8836 DFT ENERGY GRADIENTS 8837 8838 atom coordinates gradient 8839 x y z x y z 8840 1 O -0.000000 -0.032720 0.215126 0.000000 -0.009118 0.006934 8841 2 H 0.000000 1.553930 -0.657736 0.000000 0.010816 -0.005616 8842 3 H 0.000000 -1.284892 -1.069504 -0.000000 -0.001698 -0.001318 8843 8844 8845 8846 QMD Run Information 8847 ------------------- 8848 Time elapsed (fs) : 45.958802 8849 Kin. energy (a.u.): 190 0.000620 8850 Pot. energy (a.u.): 190 -76.010615 8851 Tot. energy (a.u.): 190 -76.009995 8852 Target temp. (K) : 190 200.00 8853 Current temp. (K) : 190 130.49 8854 Dipole (a.u.) : 190 2.625986E-08 1.301476E-01 -8.579186E-01 8855 8856 8857 8858 NWChem DFT Module 8859 ----------------- 8860 8861 8862 8863 Caching 1-el integrals 8864 Time after variat. SCF: 20.0 8865 Time prior to 1st pass: 20.0 8866 8867 8868 Total DFT energy = -76.010573795567 8869 One electron energy = -123.091412074087 8870 Coulomb energy = 46.823648306194 8871 Exchange-Corr. energy = -8.955824018038 8872 Nuclear repulsion energy = 9.213013990364 8873 8874 Numeric. integr. density = 0.000000000000 8875 8876 Total iterative time = 0.0s 8877 8878 8879 8880 8881 DFT ENERGY GRADIENTS 8882 8883 atom coordinates gradient 8884 x y z x y z 8885 1 O -0.000000 -0.032644 0.214813 0.000000 -0.008894 0.007658 8886 2 H 0.000000 1.558367 -0.654351 -0.000000 0.012315 -0.005598 8887 3 H 0.000000 -1.290534 -1.067911 -0.000000 -0.003421 -0.002060 8888 8889 8890 8891 QMD Run Information 8892 ------------------- 8893 Time elapsed (fs) : 46.200691 8894 Kin. energy (a.u.): 191 0.000730 8895 Pot. energy (a.u.): 191 -76.010574 8896 Tot. energy (a.u.): 191 -76.009844 8897 Target temp. (K) : 191 200.00 8898 Current temp. (K) : 191 153.65 8899 Dipole (a.u.) : 191 2.633734E-08 1.297591E-01 -8.560029E-01 8900 8901 8902 8903 NWChem DFT Module 8904 ----------------- 8905 8906 8907 8908 Caching 1-el integrals 8909 Time after variat. SCF: 20.1 8910 Time prior to 1st pass: 20.1 8911 8912 8913 Total DFT energy = -76.010526074455 8914 One electron energy = -123.072974835961 8915 Coulomb energy = 46.815293347384 8916 Exchange-Corr. energy = -8.954705750370 8917 Nuclear repulsion energy = 9.201861164493 8918 8919 Numeric. integr. density = 0.000000000000 8920 8921 Total iterative time = 0.0s 8922 8923 8924 8925 8926 DFT ENERGY GRADIENTS 8927 8928 atom coordinates gradient 8929 x y z x y z 8930 1 O -0.000000 -0.032531 0.214449 0.000000 -0.008351 0.008147 8931 2 H 0.000000 1.562431 -0.650403 -0.000000 0.013513 -0.005377 8932 3 H 0.000000 -1.296395 -1.066086 -0.000000 -0.005162 -0.002770 8933 8934 8935 8936 QMD Run Information 8937 ------------------- 8938 Time elapsed (fs) : 46.442579 8939 Kin. energy (a.u.): 192 0.000718 8940 Pot. energy (a.u.): 192 -76.010526 8941 Tot. energy (a.u.): 192 -76.009808 8942 Target temp. (K) : 192 200.00 8943 Current temp. (K) : 192 151.17 8944 Dipole (a.u.) : 192 2.578509E-08 1.292357E-01 -8.538827E-01 8945 8946 8947 8948 NWChem DFT Module 8949 ----------------- 8950 8951 8952 8953 Caching 1-el integrals 8954 Time after variat. SCF: 20.2 8955 Time prior to 1st pass: 20.2 8956 8957 8958 Total DFT energy = -76.010476678464 8959 One electron energy = -123.059705745894 8960 Coulomb energy = 46.810025432868 8961 Exchange-Corr. energy = -8.953968754007 8962 Nuclear repulsion energy = 9.193172388568 8963 8964 Numeric. integr. density = 0.000000000000 8965 8966 Total iterative time = 0.0s 8967 8968 8969 8970 8971 DFT ENERGY GRADIENTS 8972 8973 atom coordinates gradient 8974 x y z x y z 8975 1 O -0.000000 -0.032385 0.214044 0.000000 -0.007507 0.008327 8976 2 H 0.000000 1.565892 -0.646017 -0.000000 0.014324 -0.004943 8977 3 H 0.000000 -1.302178 -1.064043 -0.000000 -0.006818 -0.003384 8978 8979 8980 8981 QMD Run Information 8982 ------------------- 8983 Time elapsed (fs) : 46.684468 8984 Kin. energy (a.u.): 193 0.000593 8985 Pot. energy (a.u.): 193 -76.010477 8986 Tot. energy (a.u.): 193 -76.009884 8987 Target temp. (K) : 193 200.00 8988 Current temp. (K) : 193 124.74 8989 Dipole (a.u.) : 193 2.588668E-08 1.285600E-01 -8.516058E-01 8990 8991 8992 8993 NWChem DFT Module 8994 ----------------- 8995 8996 8997 8998 Caching 1-el integrals 8999 Time after variat. SCF: 20.4 9000 Time prior to 1st pass: 20.4 9001 9002 9003 Total DFT energy = -76.010430951947 9004 One electron energy = -123.050753959660 9005 Coulomb energy = 46.806206467984 9006 Exchange-Corr. energy = -8.953422074992 9007 Nuclear repulsion energy = 9.187538614722 9008 9009 Numeric. integr. density = 0.000000000000 9010 9011 Total iterative time = 0.0s 9012 9013 9014 9015 9016 DFT ENERGY GRADIENTS 9017 9018 atom coordinates gradient 9019 x y z x y z 9020 1 O -0.000000 -0.032212 0.213607 0.000000 -0.006414 0.008174 9021 2 H 0.000000 1.568593 -0.641334 -0.000000 0.014710 -0.004317 9022 3 H 0.000000 -1.307626 -1.061801 -0.000000 -0.008296 -0.003857 9023 9024 9025 9026 QMD Run Information 9027 ------------------- 9028 Time elapsed (fs) : 46.926356 9029 Kin. energy (a.u.): 194 0.000560 9030 Pot. energy (a.u.): 194 -76.010431 9031 Tot. energy (a.u.): 194 -76.009871 9032 Target temp. (K) : 194 200.00 9033 Current temp. (K) : 194 117.79 9034 Dipole (a.u.) : 194 2.599339E-08 1.278275E-01 -8.492661E-01 9035 9036 9037 9038 NWChem DFT Module 9039 ----------------- 9040 9041 9042 9043 Caching 1-el integrals 9044 Time after variat. SCF: 20.5 9045 Time prior to 1st pass: 20.5 9046 9047 9048 Total DFT energy = -76.010391124466 9049 One electron energy = -123.047347537518 9050 Coulomb energy = 46.805061698890 9051 Exchange-Corr. energy = -8.953212541207 9052 Nuclear repulsion energy = 9.185107255369 9053 9054 Numeric. integr. density = 0.000000000000 9055 9056 Total iterative time = 0.0s 9057 9058 9059 9060 9061 DFT ENERGY GRADIENTS 9062 9063 atom coordinates gradient 9064 x y z x y z 9065 1 O -0.000000 -0.032012 0.213132 0.000000 -0.005076 0.007663 9066 2 H 0.000000 1.570547 -0.636302 -0.000000 0.014664 -0.003492 9067 3 H 0.000000 -1.312745 -1.059294 -0.000000 -0.009588 -0.004171 9068 9069 9070 9071 QMD Run Information 9072 ------------------- 9073 Time elapsed (fs) : 47.168244 9074 Kin. energy (a.u.): 195 0.000561 9075 Pot. energy (a.u.): 195 -76.010391 9076 Tot. energy (a.u.): 195 -76.009830 9077 Target temp. (K) : 195 200.00 9078 Current temp. (K) : 195 118.03 9079 Dipole (a.u.) : 195 2.617303E-08 1.270234E-01 -8.468551E-01 9080 9081 9082 9083 NWChem DFT Module 9084 ----------------- 9085 9086 9087 9088 Caching 1-el integrals 9089 Time after variat. SCF: 20.6 9090 Time prior to 1st pass: 20.6 9091 9092 9093 Total DFT energy = -76.010354213533 9094 One electron energy = -123.050519955723 9095 Coulomb energy = 46.807644917745 9096 Exchange-Corr. energy = -8.953456126980 9097 Nuclear repulsion energy = 9.185976951425 9098 9099 Numeric. integr. density = 0.000000000000 9100 9101 Total iterative time = 0.0s 9102 9103 9104 9105 9106 DFT ENERGY GRADIENTS 9107 9108 atom coordinates gradient 9109 x y z x y z 9110 1 O -0.000000 -0.031771 0.212573 0.000000 -0.003382 0.006701 9111 2 H 0.000000 1.571889 -0.630467 -0.000000 0.014156 -0.002381 9112 3 H 0.000000 -1.317923 -1.056248 -0.000000 -0.010773 -0.004320 9113 9114 9115 9116 QMD Run Information 9117 ------------------- 9118 Time elapsed (fs) : 47.410133 9119 Kin. energy (a.u.): 196 0.000624 9120 Pot. energy (a.u.): 196 -76.010354 9121 Tot. energy (a.u.): 196 -76.009730 9122 Target temp. (K) : 196 200.00 9123 Current temp. (K) : 196 131.35 9124 Dipole (a.u.) : 196 2.631895E-08 1.260605E-01 -8.441066E-01 9125 9126 9127 9128 NWChem DFT Module 9129 ----------------- 9130 9131 9132 9133 Caching 1-el integrals 9134 Time after variat. SCF: 20.7 9135 Time prior to 1st pass: 20.7 9136 9137 9138 Total DFT energy = -76.010330301234 9139 One electron energy = -123.058502612194 9140 Coulomb energy = 46.812293183732 9141 Exchange-Corr. energy = -8.953978981185 9142 Nuclear repulsion energy = 9.189858108413 9143 9144 Numeric. integr. density = 0.000000000000 9145 9146 Total iterative time = 0.0s 9147 9148 9149 9150 9151 DFT ENERGY GRADIENTS 9152 9153 atom coordinates gradient 9154 x y z x y z 9155 1 O -0.000000 -0.031555 0.212076 0.000000 -0.001808 0.005546 9156 2 H 0.000000 1.572316 -0.625391 -0.000000 0.013339 -0.001290 9157 3 H 0.000000 -1.321779 -1.053442 -0.000000 -0.011530 -0.004256 9158 9159 9160 9161 QMD Run Information 9162 ------------------- 9163 Time elapsed (fs) : 47.652021 9164 Kin. energy (a.u.): 197 0.000541 9165 Pot. energy (a.u.): 197 -76.010330 9166 Tot. energy (a.u.): 197 -76.009789 9167 Target temp. (K) : 197 200.00 9168 Current temp. (K) : 197 113.88 9169 Dipole (a.u.) : 197 3.244939E-08 1.251882E-01 -8.417472E-01 9170 9171 9172 9173 NWChem DFT Module 9174 ----------------- 9175 9176 9177 9178 Caching 1-el integrals 9179 Time after variat. SCF: 20.8 9180 Time prior to 1st pass: 20.8 9181 9182 9183 Total DFT energy = -76.010312927013 9184 One electron energy = -123.073011631202 9185 Coulomb energy = 46.820206442075 9186 Exchange-Corr. energy = -8.954912369408 9187 Nuclear repulsion energy = 9.197404631522 9188 9189 Numeric. integr. density = 0.000000000000 9190 9191 Total iterative time = 0.0s 9192 9193 9194 9195 9196 DFT ENERGY GRADIENTS 9197 9198 atom coordinates gradient 9199 x y z x y z 9200 1 O -0.000000 -0.031319 0.211529 0.000000 -0.000027 0.003954 9201 2 H 0.000000 1.572022 -0.619921 -0.000000 0.012068 0.000015 9202 3 H 0.000000 -1.325232 -1.050220 -0.000000 -0.012041 -0.003970 9203 9204 9205 9206 QMD Run Information 9207 ------------------- 9208 Time elapsed (fs) : 47.893910 9209 Kin. energy (a.u.): 198 0.000528 9210 Pot. energy (a.u.): 198 -76.010313 9211 Tot. energy (a.u.): 198 -76.009785 9212 Target temp. (K) : 198 200.00 9213 Current temp. (K) : 198 111.18 9214 Dipole (a.u.) : 198 3.268233E-08 1.242323E-01 -8.392285E-01 9215 9216 9217 9218 NWChem DFT Module 9219 ----------------- 9220 9221 9222 9223 Caching 1-el integrals 9224 Time after variat. SCF: 20.9 9225 Time prior to 1st pass: 20.9 9226 9227 9228 Total DFT energy = -76.010299016258 9229 One electron energy = -123.093539944483 9230 Coulomb energy = 46.831091800323 9231 Exchange-Corr. energy = -8.956221411142 9232 Nuclear repulsion energy = 9.208370539043 9233 9234 Numeric. integr. density = 0.000000000000 9235 9236 Total iterative time = 0.0s 9237 9238 9239 9240 9241 DFT ENERGY GRADIENTS 9242 9243 atom coordinates gradient 9244 x y z x y z 9245 1 O -0.000000 -0.031074 0.210948 0.000000 0.001876 0.001973 9246 2 H 0.000000 1.571049 -0.614264 -0.000000 0.010394 0.001482 9247 3 H 0.000000 -1.328137 -1.046667 -0.000000 -0.012270 -0.003455 9248 9249 9250 9251 QMD Run Information 9252 ------------------- 9253 Time elapsed (fs) : 48.135798 9254 Kin. energy (a.u.): 199 0.000660 9255 Pot. energy (a.u.): 199 -76.010299 9256 Tot. energy (a.u.): 199 -76.009639 9257 Target temp. (K) : 199 200.00 9258 Current temp. (K) : 199 139.03 9259 Dipole (a.u.) : 199 3.516997E-08 1.232405E-01 -8.366355E-01 9260 9261 9262 9263 NWChem DFT Module 9264 ----------------- 9265 9266 9267 9268 Caching 1-el integrals 9269 Time after variat. SCF: 21.0 9270 Time prior to 1st pass: 21.0 9271 9272 9273 Total DFT energy = -76.010282625601 9274 One electron energy = -123.120665879760 9275 Coulomb energy = 46.845222207674 9276 Exchange-Corr. energy = -8.957933916081 9277 Nuclear repulsion energy = 9.223094962565 9278 9279 Numeric. integr. density = 0.000000000000 9280 9281 Total iterative time = 0.0s 9282 9283 9284 9285 9286 DFT ENERGY GRADIENTS 9287 9288 atom coordinates gradient 9289 x y z x y z 9290 1 O -0.000000 -0.030817 0.210315 0.000000 0.003935 -0.000470 9291 2 H 0.000000 1.569412 -0.608247 -0.000000 0.008275 0.003150 9292 3 H 0.000000 -1.330575 -1.042640 -0.000000 -0.012210 -0.002681 9293 9294 9295 9296 QMD Run Information 9297 ------------------- 9298 Time elapsed (fs) : 48.377687 9299 Kin. energy (a.u.): 200 0.000594 9300 Pot. energy (a.u.): 200 -76.010283 9301 Tot. energy (a.u.): 200 -76.009688 9302 Target temp. (K) : 200 200.00 9303 Current temp. (K) : 200 125.11 9304 Dipole (a.u.) : 200 3.364525E-08 1.222051E-01 -8.338877E-01 9305 9306 9307 9308 9309 NWChem Input Module 9310 ------------------- 9311 9312 9313 9314 9315 CITATION 9316 -------- 9317 Please cite the following reference when publishing 9318 results obtained with NWChem: 9319 9320 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 9321 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 9322 E. Apra, T.L. Windus, W.A. de Jong 9323 "NWChem: a comprehensive and scalable open-source 9324 solution for large scale molecular simulations" 9325 Comput. Phys. Commun. 181, 1477 (2010) 9326 doi:10.1016/j.cpc.2010.04.018 9327 9328 AUTHORS 9329 ------- 9330 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 9331 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 9332 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 9333 S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, 9334 F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, 9335 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 9336 P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, M. Dupuis, 9337 D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, 9338 B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, 9339 T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, 9340 G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, 9341 K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, 9342 T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, 9343 E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, 9344 R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 9345 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, 9346 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. 9347 9348 Total times cpu: 21.1s wall: 24.1s 9349