1 argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/mep-test/mep-test.nw 2 3 4 5============================== echo of input deck ============================== 6TITLE "mep test" 7 8echo 9start meptest2 10 11GEOMETRY noautosym 12 C -0.63041882 -0.10565750 0.00000000 13 N 0.56689462 -0.05377250 0.00000000 14 H -0.23798723 1.04344672 0.00000000 15end 16 17basis 18* library DZVP_(DFT_Orbital) 19end 20 21task dft freq 22 23freq 24reuse meptest2.hess 25end 26 27mepgs 28maxmep 30 29maxiter 20 30inhess 2 31xyz 32evib 0.0005 33stride 0.1 34print low 35backward 36end 37 38task dft mepgs 39================================================================================ 40 41 42 43 44 45 46 Northwest Computational Chemistry Package (NWChem) 6.8 47 ------------------------------------------------------ 48 49 50 Environmental Molecular Sciences Laboratory 51 Pacific Northwest National Laboratory 52 Richland, WA 99352 53 54 Copyright (c) 1994-2018 55 Pacific Northwest National Laboratory 56 Battelle Memorial Institute 57 58 NWChem is an open-source computational chemistry package 59 distributed under the terms of the 60 Educational Community License (ECL) 2.0 61 A copy of the license is included with this distribution 62 in the LICENSE.TXT file 63 64 ACKNOWLEDGMENT 65 -------------- 66 67 This software and its documentation were developed at the 68 EMSL at Pacific Northwest National Laboratory, a multiprogram 69 national laboratory, operated for the U.S. Department of Energy 70 by Battelle under Contract Number DE-AC05-76RL01830. Support 71 for this work was provided by the Department of Energy Office 72 of Biological and Environmental Research, Office of Basic 73 Energy Sciences, and the Office of Advanced Scientific Computing. 74 75 76 Job information 77 --------------- 78 79 hostname = durian 80 program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem 81 date = Wed Oct 2 03:53:11 2019 82 83 compiled = Wed_Oct_02_00:45:30_2019 84 source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem 85 nwchem branch = Development 86 nwchem revision = ecda108c 87 ga revision = 5.7.0 88 use scalapack = T 89 input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/mep-test/mep-test.nw 90 prefix = meptest2. 91 data base = ./meptest2.db 92 status = startup 93 nproc = 3 94 time left = -1s 95 96 97 98 Memory information 99 ------------------ 100 101 heap = 208704538 doubles = 1592.3 Mbytes 102 stack = 208704543 doubles = 1592.3 Mbytes 103 global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) 104 total = 834818169 doubles = 6369.2 Mbytes 105 verify = yes 106 hardfail = no 107 108 109 Directory information 110 --------------------- 111 112 0 permanent = . 113 0 scratch = . 114 115 116 117 118 NWChem Input Module 119 ------------------- 120 121 122 mep test 123 -------- 124 125 Scaling coordinates for geometry "geometry" by 1.889725989 126 (inverse scale = 0.529177249) 127 128 129 ------ 130 auto-z 131 ------ 132 no constraints, skipping 0.000000000000000E+000 133 no constraints, skipping 0.000000000000000E+000 134 135 136 Geometry "geometry" -> "" 137 ------------------------- 138 139 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 140 141 No. Tag Charge X Y Z 142 ---- ---------------- ---------- -------------- -------------- -------------- 143 1 C 6.0000 -0.62668755 -0.10802137 0.00000000 144 2 N 7.0000 0.57062589 -0.05613637 0.00000000 145 3 H 1.0000 -0.23425596 1.04108285 0.00000000 146 147 Atomic Mass 148 ----------- 149 150 C 12.000000 151 N 14.003070 152 H 1.007825 153 154 155 Effective nuclear repulsion energy (a.u.) 23.8823001097 156 157 Nuclear Dipole moment (a.u.) 158 ---------------------------- 159 X Y Z 160 ---------------- ---------------- ---------------- 161 -0.0000000000 0.0000000000 0.0000000000 162 163 164 165 Z-matrix (autoz) 166 -------- 167 168 Units are Angstrom for bonds and degrees for angles 169 170 Type Name I J K L M Value 171 ----------- -------- ----- ----- ----- ----- ----- ---------- 172 1 Stretch 1 2 1.19844 173 2 Stretch 1 3 1.21427 174 3 Bend 2 1 3 68.66307 175 176 177 XYZ format geometry 178 ------------------- 179 3 180 geometry 181 C -0.62668755 -0.10802137 0.00000000 182 N 0.57062589 -0.05613637 0.00000000 183 H -0.23425596 1.04108285 0.00000000 184 185 ============================================================================== 186 internuclear distances 187 ------------------------------------------------------------------------------ 188 center one | center two | atomic units | angstroms 189 ------------------------------------------------------------------------------ 190 2 N | 1 C | 2.26472 | 1.19844 191 ------------------------------------------------------------------------------ 192 number of included internuclear distances: 1 193 ============================================================================== 194 195 196 197 198 199 Summary of "ao basis" -> "" (cartesian) 200 ------------------------------------------------------------------------------ 201 Tag Description Shells Functions and Types 202 ---------------- ------------------------------ ------ --------------------- 203 * DZVP_(DFT_Orbital) on all atoms 204 205 206 207 208 NWChem Nuclear Hessian and Frequency Analysis 209 --------------------------------------------- 210 211 212 213 NWChem Analytic Hessian 214 ----------------------- 215 216 217 NWChem DFT Module 218 ----------------- 219 220 221 mep test 222 223 224 Basis "ao basis" -> "ao basis" (cartesian) 225 ----- 226 C (Carbon) 227 ---------- 228 Exponent Coefficients 229 -------------- --------------------------------------------------------- 230 1 S 2.80806450E+03 0.002018 231 1 S 4.21138280E+02 0.015433 232 1 S 9.55866160E+01 0.075581 233 1 S 2.67390040E+01 0.247828 234 1 S 8.43282680E+00 0.479372 235 1 S 2.76058210E+00 0.333834 236 237 2 S 5.44700450E+00 -0.077841 238 2 S 4.79242200E-01 0.568956 239 240 3 S 1.46156500E-01 1.000000 241 242 4 P 1.81308520E+01 0.015855 243 4 P 4.09988320E+00 0.095683 244 4 P 1.18583700E+00 0.304912 245 4 P 3.68597400E-01 0.493502 246 247 5 P 1.09720000E-01 1.000000 248 249 6 D 6.00000000E-01 1.000000 250 251 N (Nitrogen) 252 ------------ 253 Exponent Coefficients 254 -------------- --------------------------------------------------------- 255 1 S 3.84541490E+03 0.002019 256 1 S 5.77533230E+02 0.015408 257 1 S 1.31319830E+02 0.075371 258 1 S 3.68237810E+01 0.248212 259 1 S 1.16701150E+01 0.479827 260 1 S 3.85426040E+00 0.331801 261 262 2 S 7.82956110E+00 -0.077667 263 2 S 6.87735100E-01 0.565460 264 265 3 S 2.04038800E-01 1.000000 266 267 4 P 2.68098410E+01 0.015466 268 4 P 6.06815400E+00 0.096440 269 4 P 1.76762560E+00 0.308361 270 4 P 5.46672700E-01 0.491160 271 272 5 P 1.58728900E-01 1.000000 273 274 6 D 7.00000000E-01 1.000000 275 276 H (Hydrogen) 277 ------------ 278 Exponent Coefficients 279 -------------- --------------------------------------------------------- 280 1 S 5.09991780E+01 0.009660 281 1 S 7.48321810E+00 0.073729 282 1 S 1.77746760E+00 0.295858 283 1 S 5.19329500E-01 0.715905 284 285 2 S 1.54110000E-01 1.000000 286 287 288 289 Summary of "ao basis" -> "ao basis" (cartesian) 290 ------------------------------------------------------------------------------ 291 Tag Description Shells Functions and Types 292 ---------------- ------------------------------ ------ --------------------- 293 C DZVP (DFT Orbital) 6 15 3s2p1d 294 N DZVP (DFT Orbital) 6 15 3s2p1d 295 H DZVP (DFT Orbital) 2 2 2s 296 297 298 299 300 Summary of "ao basis" -> "ao basis" (cartesian) 301 ------------------------------------------------------------------------------ 302 Tag Description Shells Functions and Types 303 ---------------- ------------------------------ ------ --------------------- 304 C DZVP (DFT Orbital) 6 15 3s2p1d 305 N DZVP (DFT Orbital) 6 15 3s2p1d 306 H DZVP (DFT Orbital) 2 2 2s 307 308 309 Caching 1-el integrals 310 311 General Information 312 ------------------- 313 SCF calculation type: DFT 314 Wavefunction type: closed shell. 315 No. of atoms : 3 316 No. of electrons : 14 317 Alpha electrons : 7 318 Beta electrons : 7 319 Charge : 0 320 Spin multiplicity: 1 321 Use of symmetry is: off; symmetry adaption is: off 322 Maximum number of iterations: 30 323 AO basis - number of functions: 32 324 number of shells: 14 325 Convergence on energy requested: 1.00D-07 326 Convergence on density requested: 1.00D-05 327 Convergence on gradient requested: 1.00D-06 328 329 XC Information 330 -------------- 331 Slater Exchange Functional 1.000 local 332 VWN V Correlation Functional 1.000 local 333 334 Grid Information 335 ---------------- 336 Grid used for XC integration: fine 337 Radial quadrature: Mura-Knowles 338 Angular quadrature: Lebedev. 339 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 340 --- ---------- --------- --------- --------- 341 C 0.70 70 8.0 590 342 N 0.65 70 8.0 590 343 H 0.35 60 8.0 590 344 Grid pruning is: on 345 Number of quadrature shells: 200 346 Spatial weights used: Erf1 347 348 Convergence Information 349 ----------------------- 350 Convergence aids based upon iterative change in 351 total energy or number of iterations. 352 Levelshifting, if invoked, occurs when the 353 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 354 DIIS, if invoked, will attempt to extrapolate 355 using up to (NFOCK): 10 stored Fock matrices. 356 357 Damping( 0%) Levelshifting(0.5) DIIS 358 --------------- ------------------- --------------- 359 dE on: start ASAP start 360 dE off: 2 iters 30 iters 30 iters 361 362 363 Screening Tolerance Information 364 ------------------------------- 365 Density screening/tol_rho: 1.00D-11 366 AO Gaussian exp screening on grid/accAOfunc: 16 367 CD Gaussian exp screening on grid/accCDfunc: 20 368 XC Gaussian exp screening on grid/accXCfunc: 20 369 Schwarz screening/accCoul: 1.00D-12 370 371 372 Superposition of Atomic Density Guess 373 ------------------------------------- 374 375 Sum of atomic energies: -92.45488911 376 377 Non-variational initial energy 378 ------------------------------ 379 380 Total energy = -93.059701 381 1-e energy = -171.439093 382 2-e energy = 54.497092 383 HOMO = -0.338278 384 LUMO = -0.024827 385 386 Time after variat. SCF: 0.1 387 Time prior to 1st pass: 0.1 388 389 Grid_pts file = ./meptest2.gridpts.0 390 Record size in doubles = 12289 No. of grid_pts per rec = 3070 391 Max. records in memory = 16 Max. recs in file = 337750284 392 393 Grid integrated density: 14.000000153486 394 Requested integration accuracy: 0.10E-13 395 396 Memory utilization after 1st SCF pass: 397 Heap Space remaining (MW): 125.08 125082906 398 Stack Space remaining (MW): 208.70 208704228 399 400 convergence iter energy DeltaE RMS-Dens Diis-err time 401 ---------------- ----- ----------------- --------- --------- --------- ------ 402 d= 0,ls=0.0,diis 1 -92.5215003798 -1.16D+02 2.17D-02 4.51D-01 0.2 403 Grid integrated density: 14.000000135201 404 Requested integration accuracy: 0.10E-13 405 d= 0,ls=0.0,diis 2 -92.4882494426 3.33D-02 2.26D-02 5.52D-01 0.2 406 Grid integrated density: 14.000000175658 407 Requested integration accuracy: 0.10E-13 408 d= 0,ls=0.0,diis 3 -92.4877541152 4.95D-04 1.34D-02 5.85D-01 0.3 409 Grid integrated density: 14.000000146239 410 Requested integration accuracy: 0.10E-13 411 d= 0,ls=0.0,diis 4 -92.5515986498 -6.38D-02 3.03D-03 1.10D-02 0.3 412 Grid integrated density: 14.000000150018 413 Requested integration accuracy: 0.10E-13 414 d= 0,ls=0.0,diis 5 -92.5533503083 -1.75D-03 4.93D-04 2.32D-04 0.4 415 Grid integrated density: 14.000000148983 416 Requested integration accuracy: 0.10E-13 417 Resetting Diis 418 d= 0,ls=0.0,diis 6 -92.5533812495 -3.09D-05 1.47D-04 2.62D-05 0.4 419 Grid integrated density: 14.000000149051 420 Requested integration accuracy: 0.10E-13 421 d= 0,ls=0.0,diis 7 -92.5533851031 -3.85D-06 2.99D-05 2.92D-07 0.5 422 Grid integrated density: 14.000000149132 423 Requested integration accuracy: 0.10E-13 424 d= 0,ls=0.0,diis 8 -92.5533850686 3.45D-08 1.78D-05 7.11D-07 0.5 425 Grid integrated density: 14.000000149081 426 Requested integration accuracy: 0.10E-13 427 d= 0,ls=0.0,diis 9 -92.5533851298 -6.12D-08 9.68D-06 2.15D-07 0.5 428 429 430 Total DFT energy = -92.553385129796 431 One electron energy = -172.334230656863 432 Coulomb energy = 67.570365376067 433 Exchange-Corr. energy = -11.671819958696 434 Nuclear repulsion energy = 23.882300109696 435 436 Numeric. integr. density = 14.000000149081 437 438 Total iterative time = 0.4s 439 440 441 442 DFT Final Molecular Orbital Analysis 443 ------------------------------------ 444 445 Vector 1 Occ=2.000000D+00 E=-1.394685D+01 446 MO Center= 5.7D-01, -5.6D-02, -1.7D-13, r^2= 2.0D-02 447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 448 ----- ------------ --------------- ----- ------------ --------------- 449 16 0.997877 2 N s 450 451 Vector 2 Occ=2.000000D+00 E=-9.873680D+00 452 MO Center= -6.3D-01, -1.1D-01, 1.8D-15, r^2= 2.8D-02 453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 454 ----- ------------ --------------- ----- ------------ --------------- 455 1 0.997744 1 C s 456 457 Vector 3 Occ=2.000000D+00 E=-9.118413D-01 458 MO Center= 7.4D-02, 6.4D-02, 4.6D-11, r^2= 5.6D-01 459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 460 ----- ------------ --------------- ----- ------------ --------------- 461 17 0.379860 2 N s 2 0.273232 1 C s 462 4 0.230041 1 C px 19 -0.217149 2 N px 463 18 0.208172 2 N s 16 -0.186858 2 N s 464 1 -0.147891 1 C s 3 0.130924 1 C s 465 31 0.119876 3 H s 5 0.065288 1 C py 466 467 Vector 4 Occ=2.000000D+00 E=-4.828937D-01 468 MO Center= -1.6D-02, 1.6D-01, 2.9D-11, r^2= 1.2D+00 469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 470 ----- ------------ --------------- ----- ------------ --------------- 471 5 0.365622 1 C py 20 0.356596 2 N py 472 31 0.274017 3 H s 17 -0.234170 2 N s 473 18 -0.233854 2 N s 32 0.169762 3 H s 474 4 -0.130006 1 C px 16 0.103591 2 N s 475 23 0.096894 2 N py 2 0.084980 1 C s 476 477 Vector 5 Occ=2.000000D+00 E=-4.103846D-01 478 MO Center= 3.6D-01, -4.1D-03, 1.4D-11, r^2= 1.2D+00 479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 480 ----- ------------ --------------- ----- ------------ --------------- 481 18 0.426731 2 N s 19 0.395431 2 N px 482 2 -0.332974 1 C s 3 -0.321527 1 C s 483 17 0.265098 2 N s 20 0.245734 2 N py 484 1 0.149517 1 C s 5 0.128927 1 C py 485 16 -0.124138 2 N s 22 0.115222 2 N px 486 487 Vector 6 Occ=2.000000D+00 E=-3.574263D-01 488 MO Center= 1.1D-01, -6.4D-02, -4.3D-11, r^2= 1.1D+00 489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 490 ----- ------------ --------------- ----- ------------ --------------- 491 21 0.557616 2 N pz 6 0.440783 1 C pz 492 24 0.222477 2 N pz 9 0.112840 1 C pz 493 12 0.071389 1 C dxz 27 -0.059673 2 N dxz 494 14 0.026435 1 C dyz 495 496 Vector 7 Occ=2.000000D+00 E=-2.980199D-01 497 MO Center= -4.6D-01, -1.4D-01, -2.9D-11, r^2= 1.5D+00 498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 499 ----- ------------ --------------- ----- ------------ --------------- 500 4 -0.501064 1 C px 3 0.459113 1 C s 501 19 0.426947 2 N px 2 0.204217 1 C s 502 22 0.174540 2 N px 32 0.128953 3 H s 503 20 -0.125394 2 N py 1 -0.098177 1 C s 504 7 -0.096319 1 C px 23 -0.081706 2 N py 505 506 Vector 8 Occ=0.000000D+00 E=-1.066205D-01 507 MO Center= 1.0D-02, 6.3D-02, 1.6D-13, r^2= 1.7D+00 508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 509 ----- ------------ --------------- ----- ------------ --------------- 510 20 0.629919 2 N py 23 0.537733 2 N py 511 32 -0.474398 3 H s 5 -0.376455 1 C py 512 8 -0.289275 1 C py 3 0.241339 1 C s 513 31 -0.207031 3 H s 18 0.185330 2 N s 514 2 0.112079 1 C s 4 -0.086383 1 C px 515 516 Vector 9 Occ=0.000000D+00 E=-4.907696D-02 517 MO Center= -2.6D-01, -8.4D-02, -7.7D-12, r^2= 1.7D+00 518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 519 ----- ------------ --------------- ----- ------------ --------------- 520 6 0.616577 1 C pz 9 0.573498 1 C pz 521 21 -0.526356 2 N pz 24 -0.490843 2 N pz 522 12 -0.032165 1 C dxz 27 -0.026874 2 N dxz 523 524 Vector 10 Occ=0.000000D+00 E= 1.538110D-02 525 MO Center= -3.7D-01, 5.1D-01, -9.5D-12, r^2= 2.3D+00 526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 527 ----- ------------ --------------- ----- ------------ --------------- 528 32 1.537795 3 H s 8 -0.772970 1 C py 529 5 -0.587393 1 C py 3 -0.539891 1 C s 530 18 -0.430591 2 N s 31 0.223093 3 H s 531 2 -0.154497 1 C s 7 0.150941 1 C px 532 17 -0.135935 2 N s 4 0.094519 1 C px 533 534 Vector 11 Occ=0.000000D+00 E= 1.717907D-01 535 MO Center= -1.0D+00, -6.0D-02, -3.7D-11, r^2= 4.4D+00 536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 537 ----- ------------ --------------- ----- ------------ --------------- 538 3 2.193141 1 C s 18 -2.021767 2 N s 539 7 1.903596 1 C px 32 -0.934100 3 H s 540 22 0.684530 2 N px 8 0.245892 1 C py 541 23 0.195052 2 N py 5 0.182531 1 C py 542 2 0.151049 1 C s 16 0.098039 2 N s 543 544 Vector 12 Occ=0.000000D+00 E= 2.353131D-01 545 MO Center= -7.5D-01, -6.1D-01, 2.4D-13, r^2= 3.1D+00 546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 547 ----- ------------ --------------- ----- ------------ --------------- 548 8 1.451786 1 C py 3 0.815908 1 C s 549 5 -0.697549 1 C py 32 -0.678059 3 H s 550 7 0.420114 1 C px 18 -0.411516 2 N s 551 31 -0.170152 3 H s 22 0.121528 2 N px 552 26 0.097853 2 N dxy 23 0.080956 2 N py 553 554 Vector 13 Occ=0.000000D+00 E= 2.539959D-01 555 MO Center= -6.1D-01, -1.1D-01, -1.0D-11, r^2= 3.1D+00 556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 557 ----- ------------ --------------- ----- ------------ --------------- 558 9 1.097239 1 C pz 6 -0.832206 1 C pz 559 21 -0.128407 2 N pz 27 0.096659 2 N dxz 560 12 -0.046693 1 C dxz 561 562 Vector 14 Occ=0.000000D+00 E= 3.426987D-01 563 MO Center= 7.9D-01, -3.2D-02, 1.1D-11, r^2= 3.2D+00 564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 565 ----- ------------ --------------- ----- ------------ --------------- 566 22 1.658646 2 N px 3 1.586832 1 C s 567 18 -1.076715 2 N s 4 0.540189 1 C px 568 19 -0.426617 2 N px 32 0.355774 3 H s 569 31 -0.209620 3 H s 17 -0.124245 2 N s 570 23 -0.116155 2 N py 5 0.102455 1 C py 571 572 Vector 15 Occ=0.000000D+00 E= 4.400353D-01 573 MO Center= 2.5D-01, -1.4D-02, -1.4D-11, r^2= 2.8D+00 574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 575 ----- ------------ --------------- ----- ------------ --------------- 576 23 1.184035 2 N py 3 -0.985812 1 C s 577 8 -0.746744 1 C py 20 -0.712149 2 N py 578 2 0.678573 1 C s 22 0.349532 2 N px 579 7 -0.283415 1 C px 18 0.264530 2 N s 580 31 0.223235 3 H s 13 0.148871 1 C dyy 581 582 Vector 16 Occ=0.000000D+00 E= 4.750506D-01 583 MO Center= 4.8D-01, -5.9D-02, 1.3D-10, r^2= 2.8D+00 584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 585 ----- ------------ --------------- ----- ------------ --------------- 586 24 1.490212 2 N pz 9 -0.891572 1 C pz 587 21 -0.847653 2 N pz 6 0.195249 1 C pz 588 12 -0.130605 1 C dxz 589 590 Vector 17 Occ=0.000000D+00 E= 5.032118D-01 591 MO Center= -2.9D-02, -8.0D-02, -1.8D-11, r^2= 2.6D+00 592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 593 ----- ------------ --------------- ----- ------------ --------------- 594 3 2.163638 1 C s 2 -1.055856 1 C s 595 23 1.034568 2 N py 32 -0.942859 3 H s 596 7 0.448423 1 C px 20 -0.445335 2 N py 597 22 -0.393215 2 N px 31 -0.318668 3 H s 598 13 -0.285279 1 C dyy 5 0.256307 1 C py 599 600 Vector 18 Occ=0.000000D+00 E= 5.597777D-01 601 MO Center= -2.2D-01, 1.3D-01, -3.0D-11, r^2= 1.6D+00 602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 603 ----- ------------ --------------- ----- ------------ --------------- 604 32 1.213814 3 H s 3 -0.996486 1 C s 605 4 -0.818078 1 C px 19 -0.613343 2 N px 606 8 -0.510205 1 C py 31 -0.454362 3 H s 607 10 0.305832 1 C dxx 17 0.267489 2 N s 608 7 0.197736 1 C px 25 -0.182274 2 N dxx 609 610 Vector 19 Occ=0.000000D+00 E= 6.972663D-01 611 MO Center= -1.3D-01, 6.1D-01, -8.4D-12, r^2= 2.2D+00 612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 613 ----- ------------ --------------- ----- ------------ --------------- 614 32 2.184817 3 H s 3 -1.347501 1 C s 615 18 -1.114310 2 N s 31 -0.894434 3 H s 616 8 -0.859856 1 C py 2 0.756552 1 C s 617 19 0.417323 2 N px 17 0.405954 2 N s 618 5 0.303469 1 C py 4 0.296827 1 C px 619 620 Vector 20 Occ=0.000000D+00 E= 1.022569D+00 621 MO Center= -1.7D-02, -1.3D-01, -1.3D-11, r^2= 3.1D+00 622 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 623 ----- ------------ --------------- ----- ------------ --------------- 624 18 5.588603 2 N s 3 -4.279404 1 C s 625 7 -1.782881 1 C px 17 -1.760922 2 N s 626 22 -1.421765 2 N px 32 0.722651 3 H s 627 2 0.594929 1 C s 25 -0.426110 2 N dxx 628 28 -0.352833 2 N dyy 8 -0.316742 1 C py 629 630 Vector 21 Occ=0.000000D+00 E= 1.058035D+00 631 MO Center= -3.3D-01, -1.1D-01, 4.0D-12, r^2= 1.0D+00 632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 633 ----- ------------ --------------- ----- ------------ --------------- 634 14 1.437579 1 C dyz 29 0.724631 2 N dyz 635 27 -0.081920 2 N dxz 12 0.050306 1 C dxz 636 6 -0.030686 1 C pz 637 638 Vector 22 Occ=0.000000D+00 E= 1.157205D+00 639 MO Center= -2.6D-01, -7.5D-02, 1.6D-12, r^2= 1.1D+00 640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 641 ----- ------------ --------------- ----- ------------ --------------- 642 11 1.083368 1 C dxy 26 -0.578507 2 N dxy 643 15 0.439225 1 C dzz 13 -0.430136 1 C dyy 644 3 -0.400609 1 C s 32 0.368578 3 H s 645 28 -0.238691 2 N dyy 20 -0.212962 2 N py 646 30 0.197203 2 N dzz 5 -0.153342 1 C py 647 648 Vector 23 Occ=0.000000D+00 E= 1.205356D+00 649 MO Center= -2.3D-01, -9.1D-02, -2.8D-12, r^2= 1.1D+00 650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 651 ----- ------------ --------------- ----- ------------ --------------- 652 12 1.334113 1 C dxz 27 -0.739472 2 N dxz 653 21 -0.290874 2 N pz 6 -0.189735 1 C pz 654 9 0.160791 1 C pz 29 -0.082581 2 N dyz 655 14 -0.061486 1 C dyz 24 -0.059820 2 N pz 656 657 Vector 24 Occ=0.000000D+00 E= 1.528687D+00 658 MO Center= -7.9D-02, -7.1D-02, -2.6D-12, r^2= 1.3D+00 659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 660 ----- ------------ --------------- ----- ------------ --------------- 661 15 -0.717010 1 C dzz 13 0.707563 1 C dyy 662 28 -0.659800 2 N dyy 30 0.586316 2 N dzz 663 18 0.473687 2 N s 31 -0.442557 3 H s 664 11 0.362122 1 C dxy 3 -0.209512 1 C s 665 22 -0.210389 2 N px 17 -0.159877 2 N s 666 667 Vector 25 Occ=0.000000D+00 E= 1.531094D+00 668 MO Center= 1.2D-01, 1.2D-01, -8.0D-13, r^2= 1.3D+00 669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 670 ----- ------------ --------------- ----- ------------ --------------- 671 31 0.874578 3 H s 11 -0.700544 1 C dxy 672 30 0.608533 2 N dzz 28 -0.566104 2 N dyy 673 26 0.519273 2 N dxy 18 -0.465935 2 N s 674 15 0.442531 1 C dzz 17 0.332880 2 N s 675 13 -0.325098 1 C dyy 22 0.316807 2 N px 676 677 Vector 26 Occ=0.000000D+00 E= 1.539838D+00 678 MO Center= 2.7D-01, -7.5D-02, 1.5D-12, r^2= 1.1D+00 679 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 680 ----- ------------ --------------- ----- ------------ --------------- 681 29 1.602972 2 N dyz 14 -1.019492 1 C dyz 682 27 -0.097225 2 N dxz 683 684 Vector 27 Occ=0.000000D+00 E= 1.816591D+00 685 MO Center= -3.1D-01, -1.0D-01, -1.5D-12, r^2= 1.4D+00 686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 687 ----- ------------ --------------- ----- ------------ --------------- 688 18 -1.021412 2 N s 17 0.999671 2 N s 689 10 -0.861344 1 C dxx 15 0.825007 1 C dzz 690 13 0.773303 1 C dyy 22 0.751172 2 N px 691 19 -0.628018 2 N px 32 0.393322 3 H s 692 30 0.364429 2 N dzz 28 0.359358 2 N dyy 693 694 Vector 28 Occ=0.000000D+00 E= 2.032794D+00 695 MO Center= 1.3D-01, -7.9D-02, 1.2D-13, r^2= 1.4D+00 696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 697 ----- ------------ --------------- ----- ------------ --------------- 698 26 2.031776 2 N dxy 11 1.788954 1 C dxy 699 23 -0.463981 2 N py 5 0.461532 1 C py 700 8 0.262478 1 C py 20 -0.258754 2 N py 701 18 0.103060 2 N s 28 0.103480 2 N dyy 702 10 -0.096732 1 C dxx 25 -0.093371 2 N dxx 703 704 Vector 29 Occ=0.000000D+00 E= 2.061952D+00 705 MO Center= 1.5D-01, -7.5D-02, 3.0D-13, r^2= 1.4D+00 706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 707 ----- ------------ --------------- ----- ------------ --------------- 708 27 2.049591 2 N dxz 12 1.772110 1 C dxz 709 24 -0.461355 2 N pz 6 0.458192 1 C pz 710 9 0.284135 1 C pz 21 -0.258934 2 N pz 711 29 0.110415 2 N dyz 14 0.056361 1 C dyz 712 713 Vector 30 Occ=0.000000D+00 E= 2.223223D+00 714 MO Center= 4.3D-01, -6.9D-02, 2.5D-12, r^2= 1.2D+00 715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 716 ----- ------------ --------------- ----- ------------ --------------- 717 18 2.281775 2 N s 4 -1.427681 1 C px 718 25 1.271156 2 N dxx 3 -1.074527 1 C s 719 2 -1.065928 1 C s 22 -1.040019 2 N px 720 10 -0.976434 1 C dxx 19 -0.973313 2 N px 721 30 -0.726779 2 N dzz 28 -0.649239 2 N dyy 722 723 Vector 31 Occ=0.000000D+00 E= 2.677694D+00 724 MO Center= -6.2D-01, -8.6D-02, 3.0D-13, r^2= 1.1D+00 725 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 726 ----- ------------ --------------- ----- ------------ --------------- 727 3 2.039738 1 C s 2 1.738279 1 C s 728 10 -1.686820 1 C dxx 13 -1.304337 1 C dyy 729 15 -1.279439 1 C dzz 32 -0.839266 3 H s 730 17 0.718158 2 N s 1 -0.457533 1 C s 731 19 -0.334153 2 N px 31 0.325437 3 H s 732 733 Vector 32 Occ=0.000000D+00 E= 3.279379D+00 734 MO Center= 5.0D-01, -6.6D-02, -1.4D-11, r^2= 1.4D+00 735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 736 ----- ------------ --------------- ----- ------------ --------------- 737 18 4.807204 2 N s 3 -2.516573 1 C s 738 25 -1.794829 2 N dxx 30 -1.630250 2 N dzz 739 28 -1.597694 2 N dyy 7 -1.002331 1 C px 740 22 -0.872429 2 N px 10 0.739888 1 C dxx 741 16 -0.543519 2 N s 4 0.468790 1 C px 742 743 744 center of mass 745 -------------- 746 x = 0.01638324 y = -0.07227796 z = 0.00000000 747 748 moments of inertia (a.u.) 749 ------------------ 750 4.417305244686 -0.453374330683 0.000000000000 751 -0.453374330683 33.302734433919 0.000000000000 752 0.000000000000 0.000000000000 37.720039678605 753 754 Multipole analysis of the density 755 --------------------------------- 756 757 L x y z total alpha beta nuclear 758 - - - - ----- ----- ---- ------- 759 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 760 761 1 1 0 0 -0.044494 -0.022247 -0.022247 -0.000000 762 1 0 1 0 0.532315 0.266157 0.266157 0.000000 763 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 764 765 2 2 0 0 -10.820527 -13.785475 -13.785475 16.750423 766 2 1 1 0 -0.278653 -0.028738 -0.028738 -0.221178 767 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 768 2 0 2 0 -7.186339 -5.692820 -5.692820 4.199301 769 2 0 1 1 0.000000 0.000000 0.000000 0.000000 770 2 0 0 2 -9.093305 -4.546653 -4.546653 0.000000 771 772 773 HESSIAN: the one electron contributions are done in 0.0s 774 775 776 HESSIAN: 2-el 1st deriv. term done in 0.2s 777 778 779 HESSIAN: 2-el 2nd deriv. term done in 0.3s 780 781 stpr_wrt_fd_from_sq: overwrite of existing file:./meptest2.hess 782 stpr_wrt_fd_dipole: overwrite of existing file./meptest2.fd_ddipole 783 784 HESSIAN: the two electron contributions are done in 0.7s 785 786 NWChem CPHF Module 787 ------------------ 788 789 790 scftype = RHF 791 nclosed = 7 792 nopen = 0 793 variables = 175 794 # of vectors = 9 795 tolerance = 0.10D-03 796 level shift = 0.00D+00 797 max iterations = 50 798 max subspace = 90 799 800 Grid integrated density: 14.000000149094 801 Requested integration accuracy: 0.10E-13 802 SCF residual: 9.421020390244481E-005 803 804 805Iterative solution of linear equations 806 No. of variables 175 807 No. of equations 9 808 Maximum subspace 90 809 Iterations 50 810 Convergence 1.0D-04 811 Start time 1.5 812 813 814 iter nsub residual time 815 ---- ------ -------- --------- 816 1 9 4.44D-01 1.8 817 2 18 2.47D-01 2.1 818 3 27 7.16D-03 2.3 819 4 36 1.99D-04 2.5 820 5 45 5.51D-06 2.7 821 HESSIAN: the CPHF contributions are done 822 stpr_wrt_fd_from_sq: overwrite of existing file:./meptest2.hess 823 stpr_wrt_fd_dipole: overwrite of existing file./meptest2.fd_ddipole 824 825 Derivative Dipole 826 827 828 829 X vector of derivative dipole (au) [debye/angstrom] 830 d_dipole_x/<atom= 1,x> = -0.0567 [ -0.2725] 831 d_dipole_x/<atom= 1,y> = 0.0258 [ 0.1240] 832 d_dipole_x/<atom= 1,z> = 0.0000 [ 0.0000] 833 d_dipole_x/<atom= 2,x> = -0.2487 [ -1.1946] 834 d_dipole_x/<atom= 2,y> = 0.0826 [ 0.3967] 835 d_dipole_x/<atom= 2,z> = 0.0000 [ 0.0000] 836 d_dipole_x/<atom= 3,x> = 0.3054 [ 1.4671] 837 d_dipole_x/<atom= 3,y> = -0.1084 [ -0.5207] 838 d_dipole_x/<atom= 3,z> = -0.0000 [ -0.0000] 839 840 Y vector of derivative dipole (au) [debye/angstrom] 841 d_dipole_y/<atom= 1,x> = 0.2008 [ 0.9645] 842 d_dipole_y/<atom= 1,y> = -0.2551 [ -1.2251] 843 d_dipole_y/<atom= 1,z> = -0.0000 [ -0.0000] 844 d_dipole_y/<atom= 2,x> = -0.2442 [ -1.1729] 845 d_dipole_y/<atom= 2,y> = -0.1074 [ -0.5159] 846 d_dipole_y/<atom= 2,z> = 0.0000 [ 0.0000] 847 d_dipole_y/<atom= 3,x> = 0.0434 [ 0.2084] 848 d_dipole_y/<atom= 3,y> = 0.3625 [ 1.7411] 849 d_dipole_y/<atom= 3,z> = 0.0000 [ 0.0000] 850 851 Z vector of derivative dipole (au) [debye/angstrom] 852 d_dipole_z/<atom= 1,x> = -0.0000 [ -0.0000] 853 d_dipole_z/<atom= 1,y> = 0.0000 [ 0.0000] 854 d_dipole_z/<atom= 1,z> = -0.1482 [ -0.7119] 855 d_dipole_z/<atom= 2,x> = 0.0000 [ 0.0000] 856 d_dipole_z/<atom= 2,y> = -0.0000 [ -0.0000] 857 d_dipole_z/<atom= 2,z> = -0.1015 [ -0.4876] 858 d_dipole_z/<atom= 3,x> = 0.0000 [ 0.0000] 859 d_dipole_z/<atom= 3,y> = 0.0000 [ 0.0000] 860 d_dipole_z/<atom= 3,z> = 0.2497 [ 1.1996] 861 862 863 HESSIAN: the Hessian is done 864 865 866 Vibrational analysis via the FX method 867 868 See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross 869 870 Vib: Default input used 871 872 Nuclear Hessian passed symmetry test 873 874 875 876 ---------------------------- Atom information ---------------------------- 877 atom # X Y Z mass 878 -------------------------------------------------------------------------- 879 C 1 -1.1842677D+00 -2.0413080D-01 0.0000000D+00 1.2000000D+01 880 N 2 1.0783266D+00 -1.0608236D-01 0.0000000D+00 1.4003070D+01 881 H 3 -4.4267957D-01 1.9673613D+00 0.0000000D+00 1.0078250D+00 882 -------------------------------------------------------------------------- 883 884 885 886 887 ---------------------------------------------------- 888 MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) 889 ---------------------------------------------------- 890 891 892 1 2 3 4 5 6 7 8 9 893 ----- ----- ----- ----- ----- 894 1 7.97229D+01 895 2 1.37703D+00 8.65776D+00 896 3 -6.38303D-08 -2.99561D-08 -1.51310D-03 897 4 -7.74752D+01 -2.73989D+00 -7.19902D-09 7.26634D+01 898 5 8.72273D-01 5.82462D+00 1.62489D-08 2.10138D+00 -1.39015D+00 899 6 -5.89905D-09 1.14211D-08 1.38245D-03 4.79419D-07 8.82070D-07 -1.17370D-03 900 7 1.36955D+01 5.46159D+00 -1.05662D-07 -3.51549D+00 -1.08429D+01 1.23043D-08 -3.41541D+01 901 8 -8.00302D+00 -5.15860D+01 -2.58401D-08 1.62162D+00 -1.49168D+01 -6.75029D-09 2.15709D+01 2.33607D+02 902 9 2.27816D-07 1.07060D-07 1.26044D-04 -2.51939D-07 3.46654D-08 -4.47897D-04 1.46516D-07 -4.97597D-07 1.23715D-03 903 904 905 906 ------------------------------------------------- 907 NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES 908 ------------------------------------------------- 909 (Frequencies expressed in cm-1) 910 911 1 2 3 4 5 6 912 913 Frequency -1065.94 -8.56 -7.43 -0.82 0.09 0.64 914 915 1 0.04805 0.00003 0.02508 -0.15113 0.00447 0.11829 916 2 0.06646 -0.00006 -0.19582 0.11548 0.00430 0.15342 917 3 -0.00000 0.21350 -0.00015 -0.00097 -0.19350 0.00605 918 4 0.02458 0.00002 0.00912 -0.15139 0.00448 0.11845 919 5 -0.06453 0.00011 0.17251 0.12136 0.00407 0.14971 920 6 0.00000 -0.17797 0.00004 -0.00095 -0.19144 0.00605 921 7 -0.91367 -0.00014 -0.32844 -0.15678 0.00468 0.12185 922 8 0.10531 -0.00001 -0.07510 0.11741 0.00422 0.15221 923 9 0.00000 -0.09721 0.00006 -0.00092 -0.19036 0.00612 924 925 7 8 9 926 927 Frequency 5.92 2018.78 2559.31 928 929 1 0.00001 -0.20796 -0.01713 930 2 0.00001 0.00017 -0.06064 931 3 0.01657 0.00000 -0.00000 932 4 0.00001 0.18347 0.00971 933 5 0.00003 0.00439 -0.01761 934 6 0.05528 0.00000 -0.00000 935 7 -0.00001 -0.07307 0.06909 936 8 0.00002 -0.06301 0.96673 937 9 -0.97289 -0.00000 -0.00000 938 939 940 941 ---------------------------------------------------------------------------- 942 Normal Eigenvalue || Derivative Dipole Moments (debye/angs) 943 Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] 944 ------ ---------- || ------------------ ------------------ ----------------- 945 1 -1065.938 || -1.455 -0.038 -0.000 946 2 -8.563 || -0.000 -0.000 -0.182 947 3 -7.428 || -0.416 -0.035 0.000 948 4 -0.817 || -0.007 -0.001 0.000 949 5 0.091 || -0.000 -0.000 -0.003 950 6 0.638 || 0.004 0.000 0.000 951 7 5.916 || 0.000 0.000 1.206 952 8 2018.781 || -0.235 -0.543 0.000 953 9 2559.305 || -0.423 1.753 0.000 954 ---------------------------------------------------------------------------- 955 956 957 958 959 960 ---------------------------------------------------------------------------- 961 Normal Eigenvalue || Infra Red Intensities 962 Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] 963 ------ ---------- || -------------- ----------------- ---------- ----------- 964 1 -1065.938 || 0.091835 2.119 89.526 25.827 965 2 -8.563 || 0.001433 0.033 1.397 0.403 966 3 -7.428 || 0.007565 0.175 7.375 2.128 967 4 -0.817 || 0.000002 0.000 0.002 0.001 968 5 0.091 || 0.000000 0.000 0.000 0.000 969 6 0.638 || 0.000001 0.000 0.001 0.000 970 7 5.916 || 0.063022 1.454 61.437 17.724 971 8 2018.781 || 0.015186 0.350 14.804 4.271 972 9 2559.305 || 0.140975 3.252 137.429 39.647 973 ---------------------------------------------------------------------------- 974 975 976 977 978 979 Vibrational analysis via the FX method 980 --- with translations and rotations projected out --- 981 --- via the Eckart algorithm --- 982 Projected Nuclear Hessian trans-rot subspace norm:9.5543D-33 983 (should be close to zero!) 984 985 -------------------------------------------------------- 986 MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) 987 -------------------------------------------------------- 988 989 990 1 2 3 4 5 6 7 8 9 991 ----- ----- ----- ----- ----- 992 1 7.97230D+01 993 2 1.37665D+00 8.65857D+00 994 3 7.32400D-23 6.46235D-24 0.00000D+00 995 4 -7.74753D+01 -2.73999D+00 -3.29027D-23 7.26631D+01 996 5 8.72615D-01 5.82379D+00 -6.97937D-23 2.10138D+00 -1.38932D+00 997 6 1.27623D-22 1.59528D-23 2.61371D-19 -5.90714D-23 0.00000D+00 0.00000D+00 998 7 1.36957D+01 5.46305D+00 -1.78393D-22 -3.51431D+00 -1.08440D+01 -1.75463D-22 -3.41589D+01 999 8 -8.00299D+00 -5.15857D+01 2.30425D-22 1.62179D+00 -1.49170D+01 2.04707D-22 2.15701D+01 2.33606D+02 1000 9 2.24850D-22 4.27401D-23 -1.52229D-20 -9.80530D-23 -9.63328D-23 0.00000D+00 -3.07784D-22 1.79541D-22 0.00000D+00 1001 1002 center of mass 1003 -------------- 1004 x = 0.01638324 y = -0.07227796 z = 0.00000000 1005 1006 moments of inertia (a.u.) 1007 ------------------ 1008 4.417305244686 -0.453374330683 0.000000000000 1009 -0.453374330683 33.302734433919 0.000000000000 1010 0.000000000000 0.000000000000 37.720039678605 1011 1012 Rotational Constants 1013 -------------------- 1014 A= 13.650242 cm-1 ( 19.639215 K) 1015 B= 1.807279 cm-1 ( 2.600213 K) 1016 C= 1.595973 cm-1 ( 2.296198 K) 1017 1018 1019 Temperature = 298.15K 1020 frequency scaling parameter = 1.0000 1021 1022 Zero-Point correction to Energy = 6.542 kcal/mol ( 0.010425 au) 1023 Thermal correction to Energy = 8.319 kcal/mol ( 0.013257 au) 1024 Thermal correction to Enthalpy = 8.911 kcal/mol ( 0.014200 au) 1025 1026 Total Entropy = 52.162 cal/mol-K 1027 - Translational = 35.800 cal/mol-K (mol. weight = 27.0109) 1028 - Rotational = 16.361 cal/mol-K (symmetry # = 1) 1029 - Vibrational = 0.001 cal/mol-K 1030 1031 Cv (constant volume heat capacity) = 5.971 cal/mol-K 1032 - Translational = 2.979 cal/mol-K 1033 - Rotational = 2.979 cal/mol-K 1034 - Vibrational = 0.012 cal/mol-K 1035 1036 1037 1038 ------------------------------------------------- 1039 NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES 1040 ------------------------------------------------- 1041 (Projected Frequencies expressed in cm-1) 1042 1043 1 2 3 4 5 6 1044 1045 P.Frequency -1066.00 -0.00 -0.00 0.00 0.00 0.00 1046 1047 1 0.04805 -0.19345 -0.00586 0.00000 0.00000 0.00000 1048 2 0.06646 0.01321 0.27388 0.00000 0.00000 0.00000 1049 3 0.00000 0.00000 0.00000 0.28868 0.00000 0.00000 1050 4 0.02458 -0.19231 0.00518 0.00000 0.00000 0.00000 1051 5 -0.06453 -0.01314 0.01923 0.00000 0.00000 0.00000 1052 6 0.00000 0.00000 0.00000 0.00000 0.26723 0.00000 1053 7 -0.91368 -0.16816 0.23854 0.00000 0.00000 0.00000 1054 8 0.10530 0.00458 0.19042 0.00000 0.00000 0.00000 1055 9 0.00000 0.00000 0.00000 0.00000 0.00000 0.99611 1056 1057 7 8 9 1058 1059 P.Frequency 0.00 2018.78 2559.30 1060 1061 1 0.00498 -0.20796 -0.01713 1062 2 -0.00727 0.00017 -0.06064 1063 3 0.00000 0.00000 0.00000 1064 4 -0.00650 0.18347 0.00971 1065 5 0.25764 0.00439 -0.01761 1066 6 0.00000 0.00000 0.00000 1067 7 -0.24926 -0.07307 0.06909 1068 8 0.07955 -0.06301 0.96673 1069 9 0.00000 0.00000 0.00000 1070 1071 1072 1073 ---------------------------------------------------------------------------- 1074 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) 1075 Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] 1076 ------ ---------- || ------------------ ------------------ ----------------- 1077 1 -1066.002 || -1.455 -0.038 -0.000 1078 2 -0.000 || 0.030 0.002 0.000 1079 3 -0.000 || 0.288 0.024 0.000 1080 4 0.000 || 0.000 -0.000 -0.206 1081 5 0.000 || 0.000 0.000 -0.130 1082 6 0.000 || -0.000 0.000 1.195 1083 7 0.000 || -0.299 -0.025 -0.000 1084 8 2018.781 || -0.235 -0.543 0.000 1085 9 2559.303 || -0.423 1.753 0.000 1086 ---------------------------------------------------------------------------- 1087 1088 1089 1090 1091 1092 ---------------------------------------------------------------------------- 1093 Normal Eigenvalue || Projected Infra Red Intensities 1094 Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] 1095 ------ ---------- || -------------- ----------------- ---------- ----------- 1096 1 -1066.002 || 0.091836 2.119 89.527 25.827 1097 2 -0.000 || 0.000039 0.001 0.038 0.011 1098 3 -0.000 || 0.003615 0.083 3.524 1.017 1099 4 0.000 || 0.001831 0.042 1.785 0.515 1100 5 0.000 || 0.000736 0.017 0.718 0.207 1101 6 0.000 || 0.061888 1.428 60.332 17.405 1102 7 0.000 || 0.003913 0.090 3.814 1.100 1103 8 2018.781 || 0.015186 0.350 14.804 4.271 1104 9 2559.303 || 0.140975 3.252 137.429 39.647 1105 ---------------------------------------------------------------------------- 1106 1107 1108 1109 1110 1111 1112 =============================================================================== 1113 Negative Nuclear Hessian Mode 1 Eigenvalue = -1066.00 cm**(-1) 1114 ------------------------------------------------------------------------------- 1115 Raw step length: 0.490 angstroms ; The Raw step for this mode is: 1116 1 C 6.0000 -0.02542786 -0.03516797 0.00000000 1117 2 N 7.0000 -0.01300773 0.03414795 0.00000000 1118 3 H 1.0000 0.48349909 -0.05572441 0.00000000 1119 1120 1121 Geometry after 100.0% step for mode 1; Step length = 0.490 angstroms 1122 Maximum component (any atom: x,y, or z) displacement: 0.914 1123 1 C 6.0000 -0.65211541 -0.14318935 0.00000000 1124 2 N 7.0000 0.55761817 -0.02198842 0.00000000 1125 3 H 1.0000 0.24924313 0.98535844 0.00000000 1126 1127 1128 Geometry after -100.0% step for mode 1; Step length = 0.490 angstroms 1129 Maximum component (any atom: x,y, or z) displacement: 0.914 1130 1 C 6.0000 -0.60125968 -0.07285340 0.00000000 1131 2 N 7.0000 0.58363362 -0.09028432 0.00000000 1132 3 H 1.0000 -0.71775505 1.09680726 0.00000000 1133 1134 1135 Geometry after 50.0% step for mode 1; Step length = 0.245 angstroms 1136 Maximum component (any atom: x,y, or z) displacement: 0.457 1137 1 C 6.0000 -0.63940148 -0.12560536 0.00000000 1138 2 N 7.0000 0.56412203 -0.03906240 0.00000000 1139 3 H 1.0000 0.00749359 1.01322064 0.00000000 1140 1141 1142 Geometry after -50.0% step for mode 1; Step length = 0.245 angstroms 1143 Maximum component (any atom: x,y, or z) displacement: 0.457 1144 1 C 6.0000 -0.61397362 -0.09043739 0.00000000 1145 2 N 7.0000 0.57712976 -0.07321035 0.00000000 1146 3 H 1.0000 -0.47600550 1.06894505 0.00000000 1147 1148 1149 Geometry after 21.9% step for mode 1; Step length = 0.107 angstroms 1150 Maximum component (any atom: x,y, or z) displacement: 0.200 1151 1 C 6.0000 -0.63225358 -0.11571946 0.00000000 1152 2 N 7.0000 0.56777857 -0.04866156 0.00000000 1153 3 H 1.0000 -0.12842051 1.02888506 0.00000000 1154 1155 1156 Geometry after -21.9% step for mode 1; Step length = 0.107 angstroms 1157 Maximum component (any atom: x,y, or z) displacement: 0.200 1158 1 C 6.0000 -0.62112152 -0.10032329 0.00000000 1159 2 N 7.0000 0.57347322 -0.06361118 0.00000000 1160 3 H 1.0000 -0.34009141 1.05328063 0.00000000 1161 1162 1163 Geometry after 10.9% step for mode 1; Step length = 0.054 angstroms 1164 Maximum component (any atom: x,y, or z) displacement: 0.100 1165 1 C 6.0000 -0.62947056 -0.11187042 0.00000000 1166 2 N 7.0000 0.56920223 -0.05239897 0.00000000 1167 3 H 1.0000 -0.18133823 1.03498395 0.00000000 1168 1169 1170 Geometry after -10.9% step for mode 1; Step length = 0.054 angstroms 1171 Maximum component (any atom: x,y, or z) displacement: 0.100 1172 1 C 6.0000 -0.62390453 -0.10417233 0.00000000 1173 2 N 7.0000 0.57204955 -0.05987378 0.00000000 1174 3 H 1.0000 -0.28717368 1.04718174 0.00000000 1175 1176 1177 vib:animation F 1178 1179 Task times cpu: 2.4s wall: 2.7s 1180 1181 1182 NWChem Input Module 1183 ------------------- 1184 1185 1186 1187 1188 mep test 1189 1190 1191 energy decrease (evib) = 5.0D-04 1192 initial stride (stride) = 1.0D-01 1193 maximum number of steps (nircopt) = 30 1194 initial hessian option (inhess) = 2 1195 mass weight coordinates (mswg) = F 1196 1197 ------------------------------------ 1198 Gonzalez & Schlegel IRC Optimization 1199 ------------------------------------ 1200 1201 1202 NWChem DFT Module 1203 ----------------- 1204 1205 1206 mep test 1207 1208 1209 1210 Caching 1-el integrals 1211 Time after variat. SCF: 2.7 1212 Time prior to 1st pass: 2.7 1213 1214 1215 Total DFT energy = -92.553385151700 1216 One electron energy = -172.334349504094 1217 Coulomb energy = 67.570496402738 1218 Exchange-Corr. energy = -11.671832160041 1219 Nuclear repulsion energy = 23.882300109696 1220 1221 Numeric. integr. density = 14.000000149005 1222 1223 Total iterative time = 0.1s 1224 1225 1226 1227 1228 NWChem Nuclear Hessian and Frequency Analysis 1229 --------------------------------------------- 1230 1231 reusing previously generated Hessian 1232 ------------------------------------ 1233 re-using hessian in file meptest2.hess 1234 1235 1236 Vib: Default input used 1237 1238 Nuclear Hessian passed symmetry test 1239 1240 1241 1242 ---------------------------- Atom information ---------------------------- 1243 atom # X Y Z mass 1244 -------------------------------------------------------------------------- 1245 C 1 -1.1842677D+00 -2.0413080D-01 0.0000000D+00 1.2000000D+01 1246 N 2 1.0783266D+00 -1.0608236D-01 0.0000000D+00 1.4003070D+01 1247 H 3 -4.4267957D-01 1.9673613D+00 0.0000000D+00 1.0078250D+00 1248 -------------------------------------------------------------------------- 1249 1250 1251 1252 1253 1254 Vibrational analysis via the FX method 1255 --- with translations and rotations projected out --- 1256 --- via the Eckart algorithm --- 1257 1258 1259 ---------------------------------------------------------------------------- 1260 Normal Eigenvalue || Projected Infra Red Intensities 1261 Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] 1262 ------ ---------- || -------------- ----------------- ---------- ----------- 1263 1 -0.043 || 0.114750 2.647 111.864 17.742 1264 2 -0.000 || 0.027110 0.625 26.428 4.192 1265 3 -0.000 || 0.038257 0.883 37.295 5.915 1266 4 0.000 || 0.021970 0.507 21.417 3.397 1267 5 0.000 || 0.010307 0.238 10.048 1.594 1268 6 0.000 || 0.062373 1.439 60.804 9.644 1269 7 0.000 || 0.004851 0.112 4.729 0.750 1270 8 0.154 || 0.136587 3.151 133.152 21.119 1271 9 0.248 || 0.165879 3.827 161.707 25.648 1272 ---------------------------------------------------------------------------- 1273 1274 1275 1276 1277 1278 1279 ============================================================================== 1280 Negative Nuclear Hessian Mode 1 Eigenvalue = -0.04 a.u. 1281 ------------------------------------------------------------------------------ 1282 Raw step length: 0.152 angstroms ; The Raw step for this mode is: 1283 1 C 6.0000 -0.02538315 -0.03510614 0.00000000 1284 2 N 7.0000 -0.01402678 0.03682318 0.00000000 1285 3 H 1.0000 0.13987280 -0.01612067 0.00000000 1286------------------------------------------------------------------------------ 1287 1288 ------------------------- 1289 Backward IRC optimization 1290 ------------------------- 1291 1292 NWChem DFT Module 1293 ----------------- 1294 1295 1296 mep test 1297 1298 1299 1300 Caching 1-el integrals 1301 Time after variat. SCF: 2.9 1302 Time prior to 1st pass: 2.9 1303 1304 1305 Total DFT energy = -92.553894967285 1306 One electron energy = -172.302032497587 1307 Coulomb energy = 67.567675394885 1308 Exchange-Corr. energy = -11.671772317288 1309 Nuclear repulsion energy = 23.852234452705 1310 1311 Numeric. integr. density = 14.000000013584 1312 1313 Total iterative time = 0.3s 1314 1315 1316 1317 1318 DFT ENERGY GRADIENTS 1319 1320 atom coordinates gradient 1321 x y z x y z 1322 1 C -1.176940 -0.193997 0.000000 -0.004021 -0.005651 0.000000 1323 2 N 1.082075 -0.115923 0.000000 -0.002188 0.006002 0.000000 1324 3 H -0.582008 1.983419 0.000000 0.006210 -0.000351 0.000000 1325 1326 1327 Expected decrease in energy 0.000500 1328 1329 Obtained decrease in energy 0.000510 1330 1331 Using Cartesian Hessian from previous frequency calculation 1332 1333 ----------- 1334 GS Step 0 1335 ----------- 1336 1337 NWChem DFT Module 1338 ----------------- 1339 1340 1341 mep test 1342 1343 1344 1345 Caching 1-el integrals 1346 Time after variat. SCF: 3.4 1347 Time prior to 1st pass: 3.4 1348 1349 1350 Total DFT energy = -92.555420141281 1351 One electron energy = -172.596251219466 1352 Coulomb energy = 67.731435584636 1353 Exchange-Corr. energy = -11.684370904663 1354 Nuclear repulsion energy = 23.993766398212 1355 1356 Numeric. integr. density = 13.999999909516 1357 1358 Total iterative time = 0.4s 1359 1360 1361 1362 1363 DFT ENERGY GRADIENTS 1364 1365 atom coordinates gradient 1366 x y z x y z 1367 1 C -1.141342 -0.143970 -0.000000 0.004636 -0.004767 -0.000000 1368 2 N 1.101448 -0.169057 -0.000000 -0.017395 0.014504 -0.000000 1369 3 H -0.636980 1.986527 -0.000000 0.012759 -0.009737 0.000000 1370 1371 1372 1373 mep test 1374 1375 1376 maximum gradient threshold (gmax) = 0.000450 1377 rms gradient threshold (grms) = 0.000300 1378 maximum cartesian step threshold (xmax) = 0.001800 1379 rms cartesian step threshold (xrms) = 0.001200 1380 energy precision (eprec) = 5.0D-06 1381 maximum number of steps (nptopt) = 20 1382 initial hessian option (inhess) = 0 1383 hessian update option (modupd) = 1 1384 1385 1386 ------------------- 1387 Energy Minimization 1388 ------------------- 1389 1390 1391 Using old Hessian from previous optimization 1392 1393 -------- 1394 Step 0 1395 -------- 1396 1397@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1398@ ---- ---------------- -------- -------- -------- -------- -------- -------- 1399@ 0 -92.55542014 0.0D+00 0.01369 0.00706 0.00000 0.00000 4.1 1400 ok ok 1401 1402lambda for step: 0.455 1403step magnitude : 0.152E-01 1404 1405 NWChem DFT Module 1406 ----------------- 1407 1408 1409 mep test 1410 1411 1412 1413 Caching 1-el integrals 1414 Time after variat. SCF: 4.1 1415 Time prior to 1st pass: 4.1 1416 1417 1418 Total DFT energy = -92.555555331746 1419 One electron energy = -172.368271375576 1420 Coulomb energy = 67.616072527708 1421 Exchange-Corr. energy = -11.676493632998 1422 Nuclear repulsion energy = 23.873137149120 1423 1424 Numeric. integr. density = 13.999999935372 1425 1426 Total iterative time = 0.5s 1427 1428 1429 1430 1431 DFT ENERGY GRADIENTS 1432 1433 atom coordinates gradient 1434 x y z x y z 1435 1 C -1.146182 -0.151605 0.000000 -0.005906 -0.008343 -0.000000 1436 2 N 1.106820 -0.172003 0.000000 -0.006675 0.013141 -0.000000 1437 3 H -0.637512 1.997108 0.000000 0.012580 -0.004798 0.000000 1438 1439 1440 -------- 1441 Step 1 1442 -------- 1443 1444 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1445 ---- ---------------- -------- -------- -------- -------- -------- -------- 1446@ 1 -92.55555533 -1.4D-04 0.00064 0.00029 0.00507 0.01058 4.8 1447 ok 1448 1449lambda for step: 0.450 1450step magnitude : 0.985E-03 1451 1452 NWChem DFT Module 1453 ----------------- 1454 1455 1456 mep test 1457 1458 1459 1460 Caching 1-el integrals 1461 Time after variat. SCF: 4.8 1462 Time prior to 1st pass: 4.8 1463 1464 1465 Total DFT energy = -92.555555729389 1466 One electron energy = -172.372348092105 1467 Coulomb energy = 67.617874712138 1468 Exchange-Corr. energy = -11.676668891541 1469 Nuclear repulsion energy = 23.875586542119 1470 1471 Numeric. integr. density = 13.999999933944 1472 1473 Total iterative time = 0.2s 1474 1475 1476 1477 1478 DFT ENERGY GRADIENTS 1479 1480 atom coordinates gradient 1481 x y z x y z 1482 1 C -1.146170 -0.150956 0.000000 -0.005890 -0.008063 -0.000000 1483 2 N 1.106803 -0.171916 -0.000000 -0.006689 0.013214 0.000000 1484 3 H -0.637507 1.996372 -0.000000 0.012579 -0.005150 0.000000 1485 1486 1487 -------- 1488 Step 2 1489 -------- 1490 1491 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1492 ---- ---------------- -------- -------- -------- -------- -------- -------- 1493@ 2 -92.55555573 -4.0D-07 0.00007 0.00003 0.00033 0.00074 5.2 1494 ok ok ok ok 1495 Convergence reached over gradient and energy 1496 1497 Energy change = 3.976420259732549E-007 1498 Energy precision = 4.999999873689376E-006 1499 Convergence reached over gradient and energy 1500 Convergence reached over gradient and energy 1501 Energy change = 3.976420259732549E-007 1502 Energy precision = 4.999999873689376E-006 1503 1504 ---------------------- 1505 Optimization converged 1506 ---------------------- 1507 1508 Energy change = 3.976420259732549E-007 1509 1510 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1511 ---- ---------------- -------- -------- -------- -------- -------- -------- 1512 Energy precision = 4.999999873689376E-006 1513@ 2 -92.55555573 -4.0D-07 0.00007 0.00003 0.00033 0.00074 5.2 1514 ok ok ok ok 1515 1516 1517 1518 Geometry "geometry" -> "geometry" 1519 --------------------------------- 1520 1521 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1522 1523 No. Tag Charge X Y Z 1524 ---- ---------------- ---------- -------------- -------------- -------------- 1525 1 C 6.0000 -0.60652711 -0.07988265 0.00000000 1526 2 N 7.0000 0.58569506 -0.09097394 -0.00000000 1527 3 H 1.0000 -0.33735405 1.05643475 -0.00000000 1528 1529 Atomic Mass 1530 ----------- 1531 1532 C 12.000000 1533 N 14.003070 1534 H 1.007825 1535 1536 1537 Effective nuclear repulsion energy (a.u.) 23.8755865421 1538 1539 Nuclear Dipole moment (a.u.) 1540 ---------------------------- 1541 X Y Z 1542 ---------------- ---------------- ---------------- 1543 0.2330952430 -0.1127764467 0.0000000000 1544 1545 1546 1547 Z-matrix (autoz) 1548 -------- 1549 1550 Units are Angstrom for bonds and degrees for angles 1551 1552 Type Name I J K L M Value 1553 ----------- -------- ----- ----- ----- ----- ----- ---------- 1554 1 Stretch 1 2 1.19227 1555 2 Stretch 1 3 1.16776 1556 3 Bend 2 1 3 77.20632 1557 1558 1559& Point Energy svalue stotal 1560& ------- ------------ -------- -------- 1561& 0 -92.55555573 0.09931 0.09931 1562 1563 1564 ----------- 1565 GS Step 1 1566 ----------- 1567 1568 NWChem DFT Module 1569 ----------------- 1570 1571 1572 mep test 1573 1574 1575 1576 Caching 1-el integrals 1577 Time after variat. SCF: 5.2 1578 Time prior to 1st pass: 5.2 1579 1580 1581 Total DFT energy = -92.558242363158 1582 One electron energy = -172.175857806739 1583 Coulomb energy = 67.532868764854 1584 Exchange-Corr. energy = -11.673576417593 1585 Nuclear repulsion energy = 23.758323096319 1586 1587 Numeric. integr. density = 13.999999819054 1588 1589 Total iterative time = 0.4s 1590 1591 1592 1593 1594 DFT ENERGY GRADIENTS 1595 1596 atom coordinates gradient 1597 x y z x y z 1598 1 C -1.119929 -0.115031 -0.000000 -0.021476 -0.011650 0.000000 1599 2 N 1.136603 -0.230786 0.000000 0.003582 0.017927 -0.000000 1600 3 H -0.693547 2.019318 -0.000000 0.017894 -0.006277 0.000000 1601 1602 1603 1604 mep test 1605 1606 1607 maximum gradient threshold (gmax) = 0.000450 1608 rms gradient threshold (grms) = 0.000300 1609 maximum cartesian step threshold (xmax) = 0.001800 1610 rms cartesian step threshold (xrms) = 0.001200 1611 energy precision (eprec) = 5.0D-06 1612 maximum number of steps (nptopt) = 20 1613 initial hessian option (inhess) = 0 1614 hessian update option (modupd) = 1 1615 1616 1617 ------------------- 1618 Energy Minimization 1619 ------------------- 1620 1621 1622 Using old Hessian from previous optimization 1623 1624 -------- 1625 Step 0 1626 -------- 1627 1628@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1629@ ---- ---------------- -------- -------- -------- -------- -------- -------- 1630@ 0 -92.55824236 0.0D+00 0.01340 0.00618 0.00000 0.00000 5.8 1631 ok ok 1632 1633lambda for step: 0.632 1634step magnitude : 0.711E-02 1635 1636 NWChem DFT Module 1637 ----------------- 1638 1639 1640 mep test 1641 1642 1643 1644 Caching 1-el integrals 1645 Time after variat. SCF: 5.8 1646 Time prior to 1st pass: 5.8 1647 1648 1649 Total DFT energy = -92.558307623074 1650 One electron energy = -172.347264178848 1651 Coulomb energy = 67.621278544513 1652 Exchange-Corr. energy = -11.678800779744 1653 Nuclear repulsion energy = 23.846478791006 1654 1655 Numeric. integr. density = 13.999999813461 1656 1657 Total iterative time = 0.3s 1658 1659 1660 1661 1662 DFT ENERGY GRADIENTS 1663 1664 atom coordinates gradient 1665 x y z x y z 1666 1 C -1.114954 -0.114769 -0.000000 -0.011511 -0.012279 0.000000 1667 2 N 1.131599 -0.230375 0.000000 -0.006698 0.018874 -0.000000 1668 3 H -0.693518 2.018644 -0.000000 0.018209 -0.006595 0.000000 1669 1670 1671 -------- 1672 Step 1 1673 -------- 1674 1675 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1676 ---- ---------------- -------- -------- -------- -------- -------- -------- 1677@ 1 -92.55830762 -6.5D-05 0.00043 0.00024 0.00237 0.00500 6.3 1678 ok ok 1679 1680lambda for step: 0.652 1681step magnitude : 0.597E-03 1682 1683 NWChem DFT Module 1684 ----------------- 1685 1686 1687 mep test 1688 1689 1690 1691 Caching 1-el integrals 1692 Time after variat. SCF: 6.3 1693 Time prior to 1st pass: 6.3 1694 1695 1696 Total DFT energy = -92.558307795784 1697 One electron energy = -172.346156175114 1698 Coulomb energy = 67.620579592073 1699 Exchange-Corr. energy = -11.678808697503 1700 Nuclear repulsion energy = 23.846077484760 1701 1702 Numeric. integr. density = 13.999999812660 1703 1704 Total iterative time = 0.4s 1705 1706 1707 1708 1709 DFT ENERGY GRADIENTS 1710 1711 atom coordinates gradient 1712 x y z x y z 1713 1 C -1.115064 -0.114368 -0.000000 -0.011725 -0.012073 0.000000 1714 2 N 1.131669 -0.230355 0.000000 -0.006478 0.018891 0.000000 1715 3 H -0.693479 2.018223 -0.000000 0.018202 -0.006818 0.000000 1716 1717 1718 -------- 1719 Step 2 1720 -------- 1721 1722 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1723 ---- ---------------- -------- -------- -------- -------- -------- -------- 1724 Convergence reached over gradient and energy 1725 Energy change = 1.727105143345398E-007 1726 Energy precision = 4.999999873689376E-006 1727@ 2 -92.55830780 -1.7D-07 0.00006 0.00003 0.00020 0.00042 6.9 1728 ok ok ok ok 1729 1730 Convergence reached over gradient and energy 1731 Energy change = 1.727105143345398E-007 1732 Energy precision = 4.999999873689376E-006 1733 Convergence reached over gradient and energy 1734 Energy change = 1.727105143345398E-007 1735 Energy precision = 4.999999873689376E-006 1736 1737 ---------------------- 1738 Optimization converged 1739 ---------------------- 1740 1741 1742 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1743 ---- ---------------- -------- -------- -------- -------- -------- -------- 1744@ 2 -92.55830780 -1.7D-07 0.00006 0.00003 0.00020 0.00042 6.9 1745 ok ok ok ok 1746 1747 1748 1749 Geometry "geometry" -> "geometry" 1750 --------------------------------- 1751 1752 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1753 1754 No. Tag Charge X Y Z 1755 ---- ---------------- ---------- -------------- -------------- -------------- 1756 1 C 6.0000 -0.59006629 -0.06052097 -0.00000000 1757 2 N 7.0000 0.59885352 -0.12189870 0.00000000 1758 3 H 1.0000 -0.36697334 1.06799782 -0.00000000 1759 1760 Atomic Mass 1761 ----------- 1762 1763 C 12.000000 1764 N 14.003070 1765 H 1.007825 1766 1767 1768 Effective nuclear repulsion energy (a.u.) 23.8460774848 1769 1770 Nuclear Dipole moment (a.u.) 1771 ---------------------------- 1772 X Y Z 1773 ---------------- ---------------- ---------------- 1774 0.5378228118 -0.2804710119 0.0000000000 1775 1776 1777 1778 Z-matrix (autoz) 1779 -------- 1780 1781 Units are Angstrom for bonds and degrees for angles 1782 1783 Type Name I J K L M Value 1784 ----------- -------- ----- ----- ----- ----- ----- ---------- 1785 1 Stretch 1 2 1.19050 1786 2 Stretch 1 3 1.15036 1787 3 Bend 2 1 3 81.77284 1788 1789 1790& Point Energy svalue stotal 1791& ------- ------------ -------- -------- 1792& 1 -92.55830780 0.09983 0.19914 1793 1794 1795 ----------- 1796 GS Step 2 1797 ----------- 1798 1799 NWChem DFT Module 1800 ----------------- 1801 1802 1803 mep test 1804 1805 1806 1807 Caching 1-el integrals 1808 Time after variat. SCF: 7.0 1809 Time prior to 1st pass: 7.0 1810 1811 1812 Total DFT energy = -92.561990361836 1813 One electron energy = -172.434318933262 1814 Coulomb energy = 67.681886830741 1815 Exchange-Corr. energy = -11.685163450068 1816 Nuclear repulsion energy = 23.875605190753 1817 1818 Numeric. integr. density = 13.999999791038 1819 1820 Total iterative time = 0.3s 1821 1822 1823 1824 1825 DFT ENERGY GRADIENTS 1826 1827 atom coordinates gradient 1828 x y z x y z 1829 1 C -1.079049 -0.077283 -0.000000 -0.011206 -0.015142 0.000000 1830 2 N 1.151566 -0.288383 0.000000 -0.011782 0.024275 -0.000000 1831 3 H -0.749390 2.039166 -0.000000 0.022988 -0.009133 0.000000 1832 1833 1834 1835 mep test 1836 1837 1838 maximum gradient threshold (gmax) = 0.000450 1839 rms gradient threshold (grms) = 0.000300 1840 maximum cartesian step threshold (xmax) = 0.001800 1841 rms cartesian step threshold (xrms) = 0.001200 1842 energy precision (eprec) = 5.0D-06 1843 maximum number of steps (nptopt) = 20 1844 initial hessian option (inhess) = 0 1845 hessian update option (modupd) = 1 1846 1847 1848 ------------------- 1849 Energy Minimization 1850 ------------------- 1851 1852 1853 Using old Hessian from previous optimization 1854 1855 -------- 1856 Step 0 1857 -------- 1858 1859@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1860@ ---- ---------------- -------- -------- -------- -------- -------- -------- 1861@ 0 -92.56199036 0.0D+00 0.00365 0.00171 0.00000 0.00000 7.5 1862 ok ok 1863 1864lambda for step: 0.825 1865step magnitude : 0.186E-02 1866 1867 NWChem DFT Module 1868 ----------------- 1869 1870 1871 mep test 1872 1873 1874 1875 Caching 1-el integrals 1876 Time after variat. SCF: 7.5 1877 Time prior to 1st pass: 7.5 1878 1879 1880 Total DFT energy = -92.561994963917 1881 One electron energy = -172.388595017459 1882 Coulomb energy = 67.657931824511 1883 Exchange-Corr. energy = -11.683690846173 1884 Nuclear repulsion energy = 23.852359075204 1885 1886 Numeric. integr. density = 13.999999791183 1887 1888 Total iterative time = 0.3s 1889 1890 1891 1892 1893 DFT ENERGY GRADIENTS 1894 1895 atom coordinates gradient 1896 x y z x y z 1897 1 C -1.080315 -0.077412 -0.000000 -0.013861 -0.014915 0.000000 1898 2 N 1.152867 -0.288589 0.000000 -0.009048 0.023903 -0.000000 1899 3 H -0.749426 2.039501 -0.000000 0.022908 -0.008988 0.000000 1900 1901 1902 -------- 1903 Step 1 1904 -------- 1905 1906 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1907 ---- ---------------- -------- -------- -------- -------- -------- -------- 1908 Convergence reached over gradient and energy 1909 Energy change = 4.602080736049174E-006 1910 Energy precision = 4.999999873689376E-006 1911@ 1 -92.56199496 -4.6D-06 0.00016 0.00010 0.00062 0.00130 8.0 1912 ok ok ok ok 1913 1914 Convergence reached over gradient and energy 1915 Energy change = 4.602080736049174E-006 1916 Energy precision = 4.999999873689376E-006 1917 Convergence reached over gradient and energy 1918 Energy change = 4.602080736049174E-006 1919 Energy precision = 4.999999873689376E-006 1920 1921 ---------------------- 1922 Optimization converged 1923 ---------------------- 1924 1925 1926 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1927 ---- ---------------- -------- -------- -------- -------- -------- -------- 1928@ 1 -92.56199496 -4.6D-06 0.00016 0.00010 0.00062 0.00130 8.0 1929 ok ok ok ok 1930 1931 1932 1933 Geometry "geometry" -> "geometry" 1934 --------------------------------- 1935 1936 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1937 1938 No. Tag Charge X Y Z 1939 ---- ---------------- ---------- -------------- -------------- -------------- 1940 1 C 6.0000 -0.57167812 -0.04096446 -0.00000000 1941 2 N 7.0000 0.61007103 -0.15271473 0.00000000 1942 3 H 1.0000 -0.39657901 1.07925734 -0.00000000 1943 1944 Atomic Mass 1945 ----------- 1946 1947 C 12.000000 1948 N 14.003070 1949 H 1.007825 1950 1951 1952 Effective nuclear repulsion energy (a.u.) 23.8523590752 1953 1954 Nuclear Dipole moment (a.u.) 1955 ---------------------------- 1956 X Y Z 1957 ---------------- ---------------- ---------------- 1958 0.8387538367 -0.4450918940 0.0000000000 1959 1960 1961 1962 Z-matrix (autoz) 1963 -------- 1964 1965 Units are Angstrom for bonds and degrees for angles 1966 1967 Type Name I J K L M Value 1968 ----------- -------- ----- ----- ----- ----- ----- ---------- 1969 1 Stretch 1 2 1.18702 1970 2 Stretch 1 3 1.13382 1971 3 Bend 2 1 3 86.51814 1972 1973 1974& Point Energy svalue stotal 1975& ------- ------------ -------- -------- 1976& 2 -92.56199496 0.09999 0.29913 1977 1978 1979 ----------- 1980 GS Step 3 1981 ----------- 1982 1983 NWChem DFT Module 1984 ----------------- 1985 1986 1987 mep test 1988 1989 1990 1991 Caching 1-el integrals 1992 Time after variat. SCF: 8.0 1993 Time prior to 1st pass: 8.0 1994 1995 1996 Total DFT energy = -92.566410010008 1997 One electron energy = -172.336044140580 1998 Coulomb energy = 67.645586183990 1999 Exchange-Corr. energy = -11.686056824861 2000 Nuclear repulsion energy = 23.810104771444 2001 2002 Numeric. integr. density = 13.999999959590 2003 2004 Total iterative time = 0.3s 2005 2006 2007 2008 2009 DFT ENERGY GRADIENTS 2010 2011 atom coordinates gradient 2012 x y z x y z 2013 1 C -1.046432 -0.040951 -0.000000 -0.021407 -0.016016 0.000000 2014 2 N 1.174985 -0.347022 0.000000 -0.004944 0.026788 -0.000000 2015 3 H -0.805427 2.061473 -0.000000 0.026351 -0.010772 0.000000 2016 2017 2018 2019 mep test 2020 2021 2022 maximum gradient threshold (gmax) = 0.000450 2023 rms gradient threshold (grms) = 0.000300 2024 maximum cartesian step threshold (xmax) = 0.001800 2025 rms cartesian step threshold (xrms) = 0.001200 2026 energy precision (eprec) = 5.0D-06 2027 maximum number of steps (nptopt) = 20 2028 initial hessian option (inhess) = 0 2029 hessian update option (modupd) = 1 2030 2031 2032 ------------------- 2033 Energy Minimization 2034 ------------------- 2035 2036 2037 Using old Hessian from previous optimization 2038 2039 -------- 2040 Step 0 2041 -------- 2042 2043@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2044@ ---- ---------------- -------- -------- -------- -------- -------- -------- 2045@ 0 -92.56641001 0.0D+00 0.00549 0.00262 0.00000 0.00000 8.5 2046 ok ok 2047 2048lambda for step: 0.932 2049step magnitude : 0.285E-02 2050 2051 NWChem DFT Module 2052 ----------------- 2053 2054 2055 mep test 2056 2057 2058 2059 Caching 1-el integrals 2060 Time after variat. SCF: 8.5 2061 Time prior to 1st pass: 8.5 2062 2063 2064 Total DFT energy = -92.566419799231 2065 One electron energy = -172.397933686435 2066 Coulomb energy = 67.677283658766 2067 Exchange-Corr. energy = -11.687777591103 2068 Nuclear repulsion energy = 23.842007819541 2069 2070 Numeric. integr. density = 13.999999964948 2071 2072 Total iterative time = 0.4s 2073 2074 2075 2076 2077 DFT ENERGY GRADIENTS 2078 2079 atom coordinates gradient 2080 x y z x y z 2081 1 C -1.044541 -0.041702 -0.000000 -0.017338 -0.017114 0.000000 2082 2 N 1.173076 -0.346798 0.000000 -0.009115 0.027464 0.000000 2083 3 H -0.805408 2.062000 -0.000000 0.026453 -0.010351 -0.000000 2084 2085 2086 -------- 2087 Step 1 2088 -------- 2089 2090 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2091 ---- ---------------- -------- -------- -------- -------- -------- -------- 2092@ 1 -92.56641980 -9.8D-06 0.00058 0.00034 0.00095 0.00191 9.3 2093 ok 2094 2095lambda for step: 0.946 2096step magnitude : 0.571E-03 2097 2098 NWChem DFT Module 2099 ----------------- 2100 2101 2102 mep test 2103 2104 2105 2106 Caching 1-el integrals 2107 Time after variat. SCF: 9.4 2108 Time prior to 1st pass: 9.4 2109 2110 2111 Total DFT energy = -92.566420047874 2112 One electron energy = -172.395129161727 2113 Coulomb energy = 67.675771138270 2114 Exchange-Corr. energy = -11.687746349091 2115 Nuclear repulsion energy = 23.840684324674 2116 2117 Numeric. integr. density = 13.999999964398 2118 2119 Total iterative time = 0.2s 2120 2121 2122 2123 2124 DFT ENERGY GRADIENTS 2125 2126 atom coordinates gradient 2127 x y z x y z 2128 1 C -1.044680 -0.041319 -0.000000 -0.017672 -0.016839 0.000000 2129 2 N 1.173186 -0.346797 0.000000 -0.008780 0.027433 -0.000000 2130 3 H -0.805380 2.061616 -0.000000 0.026452 -0.010595 0.000000 2131 2132 2133 -------- 2134 Step 2 2135 -------- 2136 2137 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2138 Convergence reached over gradient and energy 2139 Energy change = 2.486426922132523E-007 2140 Energy precision = 4.999999873689376E-006 2141 ---- ---------------- -------- -------- -------- -------- -------- -------- 2142@ 2 -92.56642005 -2.5D-07 0.00007 0.00003 0.00019 0.00038 9.8 2143 Convergence reached over gradient and energy 2144 Energy change = 2.486426922132523E-007 2145 Energy precision = 4.999999873689376E-006 2146 ok ok ok ok 2147 2148 Convergence reached over gradient and energy 2149 Energy change = 2.486426922132523E-007 2150 Energy precision = 4.999999873689376E-006 2151 2152 ---------------------- 2153 Optimization converged 2154 ---------------------- 2155 2156 2157 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2158 ---- ---------------- -------- -------- -------- -------- -------- -------- 2159@ 2 -92.56642005 -2.5D-07 0.00007 0.00003 0.00019 0.00038 9.8 2160 ok ok ok ok 2161 2162 2163 2164 Geometry "geometry" -> "geometry" 2165 --------------------------------- 2166 2167 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2168 2169 No. Tag Charge X Y Z 2170 ---- ---------------- ---------- -------------- -------------- -------------- 2171 1 C 6.0000 -0.55282072 -0.02186514 -0.00000000 2172 2 N 7.0000 0.62082321 -0.18351700 0.00000000 2173 3 H 1.0000 -0.42618859 1.09096029 -0.00000000 2174 2175 Atomic Mass 2176 ----------- 2177 2178 C 12.000000 2179 N 14.003070 2180 H 1.007825 2181 2182 2183 Effective nuclear repulsion energy (a.u.) 23.8406843247 2184 2185 Nuclear Dipole moment (a.u.) 2186 ---------------------------- 2187 X Y Z 2188 ---------------- ---------------- ---------------- 2189 1.1388424553 -0.6138766093 0.0000000000 2190 2191 2192 2193 Z-matrix (autoz) 2194 -------- 2195 2196 Units are Angstrom for bonds and degrees for angles 2197 2198 Type Name I J K L M Value 2199 ----------- -------- ----- ----- ----- ----- ----- ---------- 2200 1 Stretch 1 2 1.18472 2201 2 Stretch 1 3 1.12001 2202 3 Bend 2 1 3 91.35034 2203 2204 2205& Point Energy svalue stotal 2206& ------- ------------ -------- -------- 2207& 3 -92.56642005 0.09998 0.39911 2208 2209 2210 ----------- 2211 GS Step 4 2212 ----------- 2213 2214 NWChem DFT Module 2215 ----------------- 2216 2217 2218 mep test 2219 2220 2221 2222 Caching 1-el integrals 2223 Time after variat. SCF: 9.8 2224 Time prior to 1st pass: 9.8 2225 2226 2227 Total DFT energy = -92.571390599788 2228 One electron energy = -172.394049133233 2229 Coulomb energy = 67.688395934288 2230 Exchange-Corr. energy = -11.691658201265 2231 Nuclear repulsion energy = 23.825920800422 2232 2233 Numeric. integr. density = 13.999999988256 2234 2235 Total iterative time = 0.3s 2236 2237 2238 2239 2240 DFT ENERGY GRADIENTS 2241 2242 atom coordinates gradient 2243 x y z x y z 2244 1 C -1.007320 -0.005720 -0.000000 -0.021316 -0.018036 0.000000 2245 2 N 1.191747 -0.404793 0.000000 -0.007620 0.029651 -0.000000 2246 3 H -0.861301 2.084014 -0.000000 0.028936 -0.011615 0.000000 2247 2248 2249 2250 mep test 2251 2252 2253 maximum gradient threshold (gmax) = 0.000450 2254 rms gradient threshold (grms) = 0.000300 2255 maximum cartesian step threshold (xmax) = 0.001800 2256 rms cartesian step threshold (xrms) = 0.001200 2257 energy precision (eprec) = 5.0D-06 2258 maximum number of steps (nptopt) = 20 2259 initial hessian option (inhess) = 0 2260 hessian update option (modupd) = 1 2261 2262 2263 ------------------- 2264 Energy Minimization 2265 ------------------- 2266 2267 2268 Using old Hessian from previous optimization 2269 2270 -------- 2271 Step 0 2272 -------- 2273 2274@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2275@ ---- ---------------- -------- -------- -------- -------- -------- -------- 2276@ 0 -92.57139060 0.0D+00 0.00199 0.00095 0.00000 0.00000 10.3 2277 ok ok 2278 2279lambda for step: 1.03 2280step magnitude : 0.989E-03 2281 2282 NWChem DFT Module 2283 ----------------- 2284 2285 2286 mep test 2287 2288 2289 2290 Caching 1-el integrals 2291 Time after variat. SCF: 10.3 2292 Time prior to 1st pass: 10.3 2293 2294 2295 Total DFT energy = -92.571391832866 2296 One electron energy = -172.416513417221 2297 Coulomb energy = 67.699916662560 2298 Exchange-Corr. energy = -11.692294811975 2299 Nuclear repulsion energy = 23.837499733770 2300 2301 Numeric. integr. density = 13.999999989495 2302 2303 Total iterative time = 0.3s 2304 2305 2306 2307 2308 DFT ENERGY GRADIENTS 2309 2310 atom coordinates gradient 2311 x y z x y z 2312 1 C -1.006652 -0.005943 -0.000000 -0.019852 -0.018471 0.000000 2313 2 N 1.191071 -0.404669 0.000000 -0.009117 0.029964 -0.000000 2314 3 H -0.861293 2.084112 -0.000000 0.028969 -0.011493 0.000000 2315 2316 2317 -------- 2318 Step 1 2319 -------- 2320 2321 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2322 ---- ---------------- -------- -------- -------- -------- -------- -------- 2323@ 1 -92.57139183 -1.2D-06 0.00025 0.00015 0.00033 0.00068 10.8 2324 ok ok ok ok 2325 2326 Convergence reached over gradient and energy 2327 Energy change = 1.233078108953123E-006 2328 Energy precision = 4.999999873689376E-006 2329 Convergence reached over gradient and energy 2330 Energy change = 1.233078108953123E-006 2331 Convergence reached over gradient and energy 2332 Energy precision = 4.999999873689376E-006 2333 Energy change = 1.233078108953123E-006 2334 Energy precision = 4.999999873689376E-006 2335 2336 ---------------------- 2337 Optimization converged 2338 ---------------------- 2339 2340 2341 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2342 ---- ---------------- -------- -------- -------- -------- -------- -------- 2343@ 1 -92.57139183 -1.2D-06 0.00025 0.00015 0.00033 0.00068 10.8 2344 ok ok ok ok 2345 2346 2347 2348 Geometry "geometry" -> "geometry" 2349 --------------------------------- 2350 2351 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2352 2353 No. Tag Charge X Y Z 2354 ---- ---------------- ---------- -------------- -------------- -------------- 2355 1 C 6.0000 -0.53269744 -0.00314475 -0.00000000 2356 2 N 7.0000 0.63028776 -0.21414181 0.00000000 2357 3 H 1.0000 -0.45577642 1.10286472 -0.00000000 2358 2359 Atomic Mass 2360 ----------- 2361 2362 C 12.000000 2363 N 14.003070 2364 H 1.007825 2365 2366 2367 Effective nuclear repulsion energy (a.u.) 23.8374997338 2368 2369 Nuclear Dipole moment (a.u.) 2370 ---------------------------- 2371 X Y Z 2372 ---------------- ---------------- ---------------- 2373 1.4362923714 -0.7842295988 0.0000000000 2374 2375 2376 2377 Z-matrix (autoz) 2378 -------- 2379 2380 Units are Angstrom for bonds and degrees for angles 2381 2382 Type Name I J K L M Value 2383 ----------- -------- ----- ----- ----- ----- ----- ---------- 2384 1 Stretch 1 2 1.18197 2385 2 Stretch 1 3 1.10868 2386 3 Bend 2 1 3 96.30474 2387 2388 2389& Point Energy svalue stotal 2390& ------- ------------ -------- -------- 2391& 4 -92.57139183 0.10000 0.49911 2392 2393 2394 ----------- 2395 GS Step 5 2396 ----------- 2397 2398 NWChem DFT Module 2399 ----------------- 2400 2401 2402 mep test 2403 2404 2405 2406 Caching 1-el integrals 2407 Time after variat. SCF: 10.8 2408 Time prior to 1st pass: 10.8 2409 2410 2411 Total DFT energy = -92.576725187059 2412 One electron energy = -172.379227165650 2413 Coulomb energy = 67.692070623788 2414 Exchange-Corr. energy = -11.695023032880 2415 Nuclear repulsion energy = 23.805454387684 2416 2417 Numeric. integr. density = 14.000000015633 2418 2419 Total iterative time = 0.4s 2420 2421 2422 2423 2424 DFT ENERGY GRADIENTS 2425 2426 atom coordinates gradient 2427 x y z x y z 2428 1 C -0.968358 0.029687 -0.000000 -0.025024 -0.018531 0.000000 2429 2 N 1.208657 -0.462469 0.000000 -0.005430 0.030559 -0.000000 2430 3 H -0.917173 2.106282 -0.000000 0.030454 -0.012028 0.000000 2431 2432 2433 2434 mep test 2435 2436 2437 maximum gradient threshold (gmax) = 0.000450 2438 rms gradient threshold (grms) = 0.000300 2439 maximum cartesian step threshold (xmax) = 0.001800 2440 rms cartesian step threshold (xrms) = 0.001200 2441 energy precision (eprec) = 5.0D-06 2442 maximum number of steps (nptopt) = 20 2443 initial hessian option (inhess) = 0 2444 hessian update option (modupd) = 1 2445 2446 2447 ------------------- 2448 Energy Minimization 2449 ------------------- 2450 2451 2452 Using old Hessian from previous optimization 2453 2454 -------- 2455 Step 0 2456 -------- 2457 2458@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2459@ ---- ---------------- -------- -------- -------- -------- -------- -------- 2460@ 0 -92.57672519 0.0D+00 0.00416 0.00201 0.00000 0.00000 11.4 2461 ok ok 2462 2463lambda for step: 1.08 2464step magnitude : 0.206E-02 2465 2466 NWChem DFT Module 2467 ----------------- 2468 2469 2470 mep test 2471 2472 2473 2474 Caching 1-el integrals 2475 Time after variat. SCF: 11.4 2476 Time prior to 1st pass: 11.4 2477 2478 2479 Total DFT energy = -92.576730444317 2480 One electron energy = -172.426829887038 2481 Coulomb energy = 67.716792140588 2482 Exchange-Corr. energy = -11.696422477448 2483 Nuclear repulsion energy = 23.829729779580 2484 2485 Numeric. integr. density = 14.000000012335 2486 2487 Total iterative time = 0.4s 2488 2489 2490 2491 2492 DFT ENERGY GRADIENTS 2493 2494 atom coordinates gradient 2495 x y z x y z 2496 1 C -0.966968 0.029206 -0.000000 -0.021944 -0.019602 0.000000 2497 2 N 1.207257 -0.462146 0.000000 -0.008566 0.031354 -0.000000 2498 3 H -0.917162 2.106440 -0.000000 0.030510 -0.011751 0.000000 2499 2500 2501 -------- 2502 Step 1 2503 -------- 2504 2505 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2506 ---- ---------------- -------- -------- -------- -------- -------- -------- 2507@ 1 -92.57673044 -5.3D-06 0.00065 0.00037 0.00069 0.00140 12.1 2508 ok ok 2509 2510lambda for step: 1.09 2511step magnitude : 0.531E-03 2512 2513 NWChem DFT Module 2514 ----------------- 2515 2516 2517 mep test 2518 2519 2520 2521 Caching 1-el integrals 2522 Time after variat. SCF: 12.1 2523 Time prior to 1st pass: 12.1 2524 2525 2526 Total DFT energy = -92.576730686339 2527 One electron energy = -172.423699096603 2528 Coulomb energy = 67.715110352024 2529 Exchange-Corr. energy = -11.696380711586 2530 Nuclear repulsion energy = 23.828238769826 2531 2532 Numeric. integr. density = 14.000000013011 2533 2534 Total iterative time = 0.2s 2535 2536 2537 2538 2539 DFT ENERGY GRADIENTS 2540 2541 atom coordinates gradient 2542 x y z x y z 2543 1 C -0.967101 0.029569 -0.000000 -0.022310 -0.019275 0.000000 2544 2 N 1.207355 -0.462162 0.000000 -0.008213 0.031281 -0.000000 2545 3 H -0.917127 2.106093 -0.000000 0.030522 -0.012006 -0.000000 2546 2547 2548 -------- 2549 Step 2 2550 -------- 2551 2552 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2553 Convergence reached over gradient and energy 2554 Energy change = 2.420222386945170E-007 2555 Energy precision = 4.999999873689376E-006 2556 ---- ---------------- -------- -------- -------- -------- -------- -------- 2557 Convergence reached over gradient and energy 2558 Energy change = 2.420222386945170E-007 2559 Energy precision = 4.999999873689376E-006 2560@ 2 -92.57673069 -2.4D-07 0.00009 0.00004 0.00018 0.00036 12.5 2561 ok ok ok ok 2562 2563 Convergence reached over gradient and energy 2564 Energy change = 2.420222386945170E-007 2565 Energy precision = 4.999999873689376E-006 2566 2567 ---------------------- 2568 Optimization converged 2569 ---------------------- 2570 2571 2572 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2573 ---- ---------------- -------- -------- -------- -------- -------- -------- 2574@ 2 -92.57673069 -2.4D-07 0.00009 0.00004 0.00018 0.00036 12.5 2575 ok ok ok ok 2576 2577 2578 2579 Geometry "geometry" -> "geometry" 2580 --------------------------------- 2581 2582 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2583 2584 No. Tag Charge X Y Z 2585 ---- ---------------- ---------- -------------- -------------- -------------- 2586 1 C 6.0000 -0.51176792 0.01564727 -0.00000000 2587 2 N 7.0000 0.63890471 -0.24456550 0.00000000 2588 3 H 1.0000 -0.48532289 1.11449639 -0.00000000 2589 2590 Atomic Mass 2591 ----------- 2592 2593 C 12.000000 2594 N 14.003070 2595 H 1.007825 2596 2597 2598 Effective nuclear repulsion energy (a.u.) 23.8282387698 2599 2600 Nuclear Dipole moment (a.u.) 2601 ---------------------------- 2602 X Y Z 2603 ---------------- ---------------- ---------------- 2604 1.7317497442 -0.9516254276 0.0000000000 2605 2606 2607 2608 Z-matrix (autoz) 2609 -------- 2610 2611 Units are Angstrom for bonds and degrees for angles 2612 2613 Type Name I J K L M Value 2614 ----------- -------- ----- ----- ----- ----- ----- ---------- 2615 1 Stretch 1 2 1.17973 2616 2 Stretch 1 3 1.09917 2617 3 Bend 2 1 3 101.36390 2618 2619 2620& Point Energy svalue stotal 2621& ------- ------------ -------- -------- 2622& 5 -92.57673069 0.09999 0.59910 2623 2624 2625 ----------- 2626 GS Step 6 2627 ----------- 2628 2629 NWChem DFT Module 2630 ----------------- 2631 2632 2633 mep test 2634 2635 2636 2637 Caching 1-el integrals 2638 Time after variat. SCF: 12.5 2639 Time prior to 1st pass: 12.5 2640 2641 2642 Total DFT energy = -92.582276997961 2643 One electron energy = -172.401334978147 2644 Coulomb energy = 67.713489809056 2645 Exchange-Corr. energy = -11.699305973012 2646 Nuclear repulsion energy = 23.804874144142 2647 2648 Numeric. integr. density = 13.999999923718 2649 2650 Total iterative time = 0.4s 2651 2652 2653 2654 2655 DFT ENERGY GRADIENTS 2656 2657 atom coordinates gradient 2658 x y z x y z 2659 1 C -0.926308 0.064814 -0.000000 -0.025554 -0.019578 -0.000000 2660 2 N 1.222372 -0.519359 0.000000 -0.005610 0.031198 0.000000 2661 3 H -0.972938 2.128045 -0.000000 0.031164 -0.011619 0.000000 2662 2663 2664 2665 mep test 2666 2667 2668 maximum gradient threshold (gmax) = 0.000450 2669 rms gradient threshold (grms) = 0.000300 2670 maximum cartesian step threshold (xmax) = 0.001800 2671 rms cartesian step threshold (xrms) = 0.001200 2672 energy precision (eprec) = 5.0D-06 2673 maximum number of steps (nptopt) = 20 2674 initial hessian option (inhess) = 0 2675 hessian update option (modupd) = 1 2676 2677 2678 ------------------- 2679 Energy Minimization 2680 ------------------- 2681 2682 2683 Using old Hessian from previous optimization 2684 2685 -------- 2686 Step 0 2687 -------- 2688 2689@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2690@ ---- ---------------- -------- -------- -------- -------- -------- -------- 2691@ 0 -92.58227700 0.0D+00 0.00279 0.00135 0.00000 0.00000 13.1 2692 ok ok 2693 2694lambda for step: 1.11 2695step magnitude : 0.137E-02 2696 2697 NWChem DFT Module 2698 ----------------- 2699 2700 2701 mep test 2702 2703 2704 2705 Caching 1-el integrals 2706 Time after variat. SCF: 13.1 2707 Time prior to 1st pass: 13.1 2708 2709 2710 Total DFT energy = -92.582279565289 2711 One electron energy = -172.433911657076 2712 Coulomb energy = 67.730340624844 2713 Exchange-Corr. energy = -11.700319820363 2714 Nuclear repulsion energy = 23.821611287306 2715 2716 Numeric. integr. density = 13.999999925764 2717 2718 Total iterative time = 0.3s 2719 2720 2721 2722 2723 DFT ENERGY GRADIENTS 2724 2725 atom coordinates gradient 2726 x y z x y z 2727 1 C -0.925405 0.064823 -0.000000 -0.023617 -0.020128 -0.000000 2728 2 N 1.221431 -0.519073 0.000000 -0.007603 0.031809 -0.000000 2729 3 H -0.972900 2.127750 -0.000000 0.031219 -0.011680 0.000000 2730 2731 2732 -------- 2733 Step 1 2734 -------- 2735 2736 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2737 ---- ---------------- -------- -------- -------- -------- -------- -------- 2738 Convergence reached over gradient and energy 2739 Energy change = 2.567328252212064E-006 2740 Energy precision = 4.999999873689376E-006 2741@ 1 -92.58227957 -2.6D-06 0.00036 0.00020 0.00046 0.00094 13.5 2742 ok ok ok ok 2743 2744 Convergence reached over gradient and energy 2745 Convergence reached over gradient and energy 2746 Energy change = 2.567328252212064E-006 2747 Energy precision = 4.999999873689376E-006 2748 2749 Energy change = 2.567328252212064E-006 2750 ---------------------- 2751 Optimization converged 2752 ---------------------- 2753 Energy precision = 4.999999873689376E-006 2754 2755 2756 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2757 ---- ---------------- -------- -------- -------- -------- -------- -------- 2758@ 1 -92.58227957 -2.6D-06 0.00036 0.00020 0.00046 0.00094 13.5 2759 ok ok ok ok 2760 2761 2762 2763 Geometry "geometry" -> "geometry" 2764 --------------------------------- 2765 2766 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2767 2768 No. Tag Charge X Y Z 2769 ---- ---------------- ---------- -------------- -------------- -------------- 2770 1 C 6.0000 -0.48970308 0.03430282 -0.00000000 2771 2 N 7.0000 0.64635345 -0.27468180 0.00000000 2772 3 H 1.0000 -0.51483647 1.12595714 -0.00000000 2773 2774 Atomic Mass 2775 ----------- 2776 2777 C 12.000000 2778 N 14.003070 2779 H 1.007825 2780 2781 2782 Effective nuclear repulsion energy (a.u.) 23.8216112873 2783 2784 Nuclear Dipole moment (a.u.) 2785 ---------------------------- 2786 X Y Z 2787 ---------------- ---------------- ---------------- 2788 2.0246886519 -1.1168253315 -0.0000000000 2789 2790 2791 2792 Z-matrix (autoz) 2793 -------- 2794 2795 Units are Angstrom for bonds and degrees for angles 2796 2797 Type Name I J K L M Value 2798 ----------- -------- ----- ----- ----- ----- ----- ---------- 2799 1 Stretch 1 2 1.17733 2800 2 Stretch 1 3 1.09194 2801 3 Bend 2 1 3 106.53416 2802 2803 2804& Point Energy svalue stotal 2805& ------- ------------ -------- -------- 2806& 6 -92.58227957 0.10000 0.69909 2807 2808 2809 ----------- 2810 GS Step 7 2811 ----------- 2812 2813 NWChem DFT Module 2814 ----------------- 2815 2816 2817 mep test 2818 2819 2820 2821 Caching 1-el integrals 2822 Time after variat. SCF: 13.5 2823 Time prior to 1st pass: 13.5 2824 2825 2826 Total DFT energy = -92.587893778625 2827 One electron energy = -172.385924760993 2828 Coulomb energy = 67.713885231293 2829 Exchange-Corr. energy = -11.702224092117 2830 Nuclear repulsion energy = 23.786369843192 2831 2832 Numeric. integr. density = 14.000000118294 2833 2834 Total iterative time = 0.5s 2835 2836 2837 2838 2839 DFT ENERGY GRADIENTS 2840 2841 atom coordinates gradient 2842 x y z x y z 2843 1 C -0.883283 0.100723 -0.000000 -0.027683 -0.019469 0.000000 2844 2 N 1.234991 -0.575806 0.000000 -0.003400 0.030387 -0.000000 2845 3 H -1.028582 2.148583 -0.000000 0.031083 -0.010917 0.000000 2846 2847 2848 2849 mep test 2850 2851 2852 maximum gradient threshold (gmax) = 0.000450 2853 rms gradient threshold (grms) = 0.000300 2854 maximum cartesian step threshold (xmax) = 0.001800 2855 rms cartesian step threshold (xrms) = 0.001200 2856 energy precision (eprec) = 5.0D-06 2857 maximum number of steps (nptopt) = 20 2858 initial hessian option (inhess) = 0 2859 hessian update option (modupd) = 1 2860 2861 2862 ------------------- 2863 Energy Minimization 2864 ------------------- 2865 2866 2867 Using old Hessian from previous optimization 2868 2869 -------- 2870 Step 0 2871 -------- 2872 2873@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2874@ ---- ---------------- -------- -------- -------- -------- -------- -------- 2875@ 0 -92.58789378 0.0D+00 0.00418 0.00203 0.00000 0.00000 14.3 2876 ok ok 2877 2878lambda for step: 1.12 2879step magnitude : 0.631E-03 2880 2881 NWChem DFT Module 2882 ----------------- 2883 2884 2885 mep test 2886 2887 2888 2889 Caching 1-el integrals 2890 Time after variat. SCF: 14.3 2891 Time prior to 1st pass: 14.3 2892 2893 2894 Total DFT energy = -92.587896930535 2895 One electron energy = -172.400507905554 2896 Coulomb energy = 67.721323291091 2897 Exchange-Corr. energy = -11.702667054624 2898 Nuclear repulsion energy = 23.793954738551 2899 2900 Numeric. integr. density = 14.000000118652 2901 2902 Total iterative time = 0.2s 2903 2904 2905 2906 2907 DFT ENERGY GRADIENTS 2908 2909 atom coordinates gradient 2910 x y z x y z 2911 1 C -0.882875 0.100750 -0.000000 -0.026825 -0.019739 -0.000000 2912 2 N 1.234564 -0.575663 0.000000 -0.004284 0.030699 0.000000 2913 3 H -1.028562 2.148413 -0.000000 0.031109 -0.010960 0.000000 2914 2915 2916 -------- 2917 Step 1 2918 -------- 2919 2920 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2921 ---- ---------------- -------- -------- -------- -------- -------- -------- 2922@ 1 -92.58789693 -3.2D-06 0.00284 0.00137 0.00021 0.00043 14.7 2923 ok ok 2924 2925lambda for step: 1.12 2926step magnitude : 0.133E-02 2927 2928 NWChem DFT Module 2929 ----------------- 2930 2931 2932 mep test 2933 2934 2935 2936 Caching 1-el integrals 2937 Time after variat. SCF: 14.7 2938 Time prior to 1st pass: 14.7 2939 2940 2941 Total DFT energy = -92.587899596478 2942 One electron energy = -172.431600879918 2943 Coulomb energy = 67.737523269886 2944 Exchange-Corr. energy = -11.703671116326 2945 Nuclear repulsion energy = 23.809849129880 2946 2947 Numeric. integr. density = 14.000000116704 2948 2949 Total iterative time = 0.3s 2950 2951 2952 2953 2954 DFT ENERGY GRADIENTS 2955 2956 atom coordinates gradient 2957 x y z x y z 2958 1 C -0.882040 0.100834 -0.000000 -0.025044 -0.020273 0.000000 2959 2 N 1.233666 -0.575350 0.000000 -0.006126 0.031351 -0.000000 2960 3 H -1.028500 2.148015 -0.000000 0.031169 -0.011078 -0.000000 2961 2962 2963 -------- 2964 Step 2 2965 -------- 2966 2967 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2968 Convergence reached over gradient and energy 2969 Energy change = 2.665942133717181E-006 2970 Energy precision = 4.999999873689376E-006 2971 ---- ---------------- -------- -------- -------- -------- -------- -------- 2972@ 2 -92.58789960 -2.7D-06 0.00002 0.00001 0.00044 0.00090 15.2 2973 Convergence reached over gradient and energy 2974 Energy change = 2.665942133717181E-006 2975 ok ok ok ok 2976 2977 Energy precision = 4.999999873689376E-006 2978 Convergence reached over gradient and energy 2979 Energy change = 2.665942133717181E-006 2980 Energy precision = 4.999999873689376E-006 2981 2982 ---------------------- 2983 Optimization converged 2984 ---------------------- 2985 2986 2987 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2988 ---- ---------------- -------- -------- -------- -------- -------- -------- 2989@ 2 -92.58789960 -2.7D-06 0.00002 0.00001 0.00044 0.00090 15.2 2990 ok ok ok ok 2991 2992 2993 2994 Geometry "geometry" -> "geometry" 2995 --------------------------------- 2996 2997 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2998 2999 No. Tag Charge X Y Z 3000 ---- ---------------- ---------- -------------- -------------- -------------- 3001 1 C 6.0000 -0.46675532 0.05335928 -0.00000000 3002 2 N 7.0000 0.65282819 -0.30446193 0.00000000 3003 3 H 1.0000 -0.54425898 1.13668080 -0.00000000 3004 3005 Atomic Mass 3006 ----------- 3007 3008 C 12.000000 3009 N 14.003070 3010 H 1.007825 3011 3012 3013 Effective nuclear repulsion energy (a.u.) 23.8098491299 3014 3015 Nuclear Dipole moment (a.u.) 3016 ---------------------------- 3017 X Y Z 3018 ---------------- ---------------- ---------------- 3019 2.3149265232 -1.2744255307 -0.0000000000 3020 3021 3022 3023 Z-matrix (autoz) 3024 -------- 3025 3026 Units are Angstrom for bonds and degrees for angles 3027 3028 Type Name I J K L M Value 3029 ----------- -------- ----- ----- ----- ----- ----- ---------- 3030 1 Stretch 1 2 1.17537 3031 2 Stretch 1 3 1.08609 3032 3 Bend 2 1 3 111.81611 3033 3034 3035& Point Energy svalue stotal 3036& ------- ------------ -------- -------- 3037& 7 -92.58789960 0.09999 0.79908 3038 3039 3040 ----------- 3041 GS Step 8 3042 ----------- 3043 3044 NWChem DFT Module 3045 ----------------- 3046 3047 3048 mep test 3049 3050 3051 3052 Caching 1-el integrals 3053 Time after variat. SCF: 15.2 3054 Time prior to 1st pass: 15.2 3055 3056 3057 Total DFT energy = -92.593466799327 3058 One electron energy = -172.394902735773 3059 Coulomb energy = 67.725583636295 3060 Exchange-Corr. energy = -11.705534753524 3061 Nuclear repulsion energy = 23.781387053675 3062 3063 Numeric. integr. density = 13.999999820920 3064 3065 Total iterative time = 0.3s 3066 3067 3068 3069 3070 DFT ENERGY GRADIENTS 3071 3072 atom coordinates gradient 3073 x y z x y z 3074 1 C -0.837438 0.136939 -0.000000 -0.027309 -0.020045 0.000000 3075 2 N 1.244576 -0.631184 0.000000 -0.003006 0.029552 0.000000 3076 3 H -1.084011 2.167744 -0.000000 0.030315 -0.009507 0.000000 3077 3078 3079 3080 mep test 3081 3082 3083 maximum gradient threshold (gmax) = 0.000450 3084 rms gradient threshold (grms) = 0.000300 3085 maximum cartesian step threshold (xmax) = 0.001800 3086 rms cartesian step threshold (xrms) = 0.001200 3087 energy precision (eprec) = 5.0D-06 3088 maximum number of steps (nptopt) = 20 3089 initial hessian option (inhess) = 0 3090 hessian update option (modupd) = 1 3091 3092 3093 ------------------- 3094 Energy Minimization 3095 ------------------- 3096 3097 3098 Using old Hessian from previous optimization 3099 3100 -------- 3101 Step 0 3102 -------- 3103 3104@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3105@ ---- ---------------- -------- -------- -------- -------- -------- -------- 3106@ 0 -92.59346680 0.0D+00 0.00299 0.00149 0.00000 0.00000 15.7 3107 ok ok 3108 3109lambda for step: 1.10 3110step magnitude : 0.863E-03 3111 3112 NWChem DFT Module 3113 ----------------- 3114 3115 3116 mep test 3117 3118 3119 3120 Caching 1-el integrals 3121 Time after variat. SCF: 15.8 3122 Time prior to 1st pass: 15.8 3123 3124 3125 Total DFT energy = -92.593467516464 3126 One electron energy = -172.397290324998 3127 Coulomb energy = 67.726582691461 3128 Exchange-Corr. energy = -11.705684243027 3129 Nuclear repulsion energy = 23.782924360100 3130 3131 Numeric. integr. density = 13.999999819572 3132 3133 Total iterative time = 0.2s 3134 3135 3136 3137 3138 DFT ENERGY GRADIENTS 3139 3140 atom coordinates gradient 3141 x y z x y z 3142 1 C -0.837424 0.137510 -0.000000 -0.027486 -0.019568 -0.000000 3143 2 N 1.244467 -0.631126 0.000000 -0.002910 0.029528 -0.000000 3144 3 H -1.083917 2.167116 -0.000000 0.030396 -0.009960 0.000000 3145 3146 3147 -------- 3148 Step 1 3149 -------- 3150 3151 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3152 ---- ---------------- -------- -------- -------- -------- -------- -------- 3153@ 1 -92.59346752 -7.2D-07 0.00297 0.00148 0.00029 0.00063 16.2 3154 ok ok 3155 3156lambda for step: 1.10 3157step magnitude : 0.162E-03 3158 3159 NWChem DFT Module 3160 ----------------- 3161 3162 3163 mep test 3164 3165 3166 3167 Caching 1-el integrals 3168 Time after variat. SCF: 16.2 3169 Time prior to 1st pass: 16.2 3170 3171 3172 Total DFT energy = -92.593468156910 3173 One electron energy = -172.401645251372 3174 Coulomb energy = 67.729189819553 3175 Exchange-Corr. energy = -11.705874347470 3176 Nuclear repulsion energy = 23.784861622378 3177 3178 Numeric. integr. density = 13.999999819716 3179 3180 Total iterative time = 0.2s 3181 3182 3183 3184 3185 DFT ENERGY GRADIENTS 3186 3187 atom coordinates gradient 3188 x y z x y z 3189 1 C -0.837319 0.137507 -0.000000 -0.027268 -0.019646 -0.000000 3190 2 N 1.244362 -0.631079 0.000000 -0.003131 0.029616 -0.000000 3191 3 H -1.083917 2.167072 -0.000000 0.030399 -0.009970 0.000000 3192 3193 3194 -------- 3195 Step 2 3196 -------- 3197 3198 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3199 ---- ---------------- -------- -------- -------- -------- -------- -------- 3200@ 2 -92.59346816 -6.4D-07 0.00263 0.00131 0.00005 0.00011 16.7 3201 ok ok 3202 3203lambda for step: 1.10 3204step magnitude : 0.120E-02 3205 3206 NWChem DFT Module 3207 ----------------- 3208 3209 3210 mep test 3211 3212 3213 3214 Caching 1-el integrals 3215 Time after variat. SCF: 16.7 3216 Time prior to 1st pass: 16.7 3217 3218 3219 Total DFT energy = -92.593470439518 3220 One electron energy = -172.429874722581 3221 Coulomb energy = 67.743632201500 3222 Exchange-Corr. energy = -11.706707198637 3223 Nuclear repulsion energy = 23.799479280201 3224 3225 Numeric. integr. density = 13.999999819834 3226 3227 Total iterative time = 0.3s 3228 3229 3230 3231 3232 DFT ENERGY GRADIENTS 3233 3234 atom coordinates gradient 3235 x y z x y z 3236 1 C -0.836534 0.137365 -0.000000 -0.025508 -0.020426 -0.000000 3237 2 N 1.243541 -0.630763 0.000000 -0.004922 0.030330 0.000000 3238 3 H -1.083881 2.166898 -0.000000 0.030430 -0.009904 0.000000 3239 3240 3241 -------- 3242 Step 3 3243 -------- 3244 3245 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3246 ---- ---------------- -------- -------- -------- -------- -------- -------- 3247 Convergence reached over gradient and energy 3248 Energy change = 2.282607354686661E-006 3249 Energy precision = 4.999999873689376E-006 3250@ 3 -92.59347044 -2.3D-06 0.00006 0.00004 0.00040 0.00082 17.2 3251 ok ok ok ok 3252 3253 Convergence reached over gradient and energy 3254 Energy change = 2.282607354686661E-006 3255 Energy precision = 4.999999873689376E-006 3256 3257 ---------------------- 3258 Optimization converged 3259 ---------------------- 3260 3261 3262 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3263 ---- ---------------- -------- -------- -------- -------- -------- -------- 3264@ 3 -92.59347044 -2.3D-06 0.00006 0.00004 0.00040 0.00082 17.2 3265 ok ok ok ok 3266 3267 3268 3269 Geometry "geometry" -> "geometry" 3270 --------------------------------- 3271 3272 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3273 3274 No. Tag Charge X Y Z 3275 ---- ---------------- ---------- -------------- -------------- -------------- 3276 1 C 6.0000 -0.44267474 0.07269046 -0.00000000 3277 2 N 7.0000 0.65805365 -0.33378567 0.00000000 3278 3 H 1.0000 -0.57356502 1.14667336 -0.00000000 3279 3280 Atomic Mass 3281 ----------- 3282 3283 C 12.000000 3284 N 14.003070 3285 H 1.007825 3286 3287 3288 Effective nuclear repulsion energy (a.u.) 23.7994792802 3289 3290 Nuclear Dipole moment (a.u.) 3291 ---------------------------- 3292 X Y Z 3293 ---------------- ---------------- ---------------- 3294 2.6017031315 -1.4242553953 -0.0000000000 3295 3296 3297 3298 Z-matrix (autoz) 3299 -------- 3300 3301 Units are Angstrom for bonds and degrees for angles 3302 3303 Type Name I J K L M Value 3304 ----------- -------- ----- ----- ----- ----- ----- ---------- 3305 1 Stretch 1 2 1.17338 3306 2 Stretch 1 3 1.08193 3307 3 Bend 2 1 3 117.21672 3308 3309 Convergence reached over gradient and energy 3310 Energy change = 2.282607354686661E-006 3311 Energy precision = 4.999999873689376E-006 3312 3313& Point Energy svalue stotal 3314& ------- ------------ -------- -------- 3315& 8 -92.59347044 0.09999 0.89907 3316 3317 3318 ----------- 3319 GS Step 9 3320 ----------- 3321 3322 NWChem DFT Module 3323 ----------------- 3324 3325 3326 mep test 3327 3328 3329 3330 Caching 1-el integrals 3331 Time after variat. SCF: 17.2 3332 Time prior to 1st pass: 17.2 3333 3334 3335 Total DFT energy = -92.598878835065 3336 One electron energy = -172.375140165993 3337 Coulomb energy = 67.720809295887 3338 Exchange-Corr. energy = -11.707625281438 3339 Nuclear repulsion energy = 23.763077316478 3340 3341 Numeric. integr. density = 14.000000049584 3342 3343 Total iterative time = 0.3s 3344 3345 3346 3347 3348 DFT ENERGY GRADIENTS 3349 3350 atom coordinates gradient 3351 x y z x y z 3352 1 C -0.790241 0.174435 -0.000000 -0.027906 -0.019560 0.000000 3353 2 N 1.252474 -0.685809 0.000000 -0.001012 0.027527 -0.000000 3354 3 H -1.139106 2.184873 -0.000000 0.028918 -0.007967 0.000000 3355 3356 3357 3358 mep test 3359 3360 3361 maximum gradient threshold (gmax) = 0.000450 3362 rms gradient threshold (grms) = 0.000300 3363 maximum cartesian step threshold (xmax) = 0.001800 3364 rms cartesian step threshold (xrms) = 0.001200 3365 energy precision (eprec) = 5.0D-06 3366 maximum number of steps (nptopt) = 20 3367 initial hessian option (inhess) = 0 3368 hessian update option (modupd) = 1 3369 3370 3371 ------------------- 3372 Energy Minimization 3373 ------------------- 3374 3375 3376 Using old Hessian from previous optimization 3377 3378 -------- 3379 Step 0 3380 -------- 3381 3382@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3383@ ---- ---------------- -------- -------- -------- -------- -------- -------- 3384@ 0 -92.59887884 0.0D+00 0.00371 0.00184 0.00000 0.00000 17.7 3385 ok ok 3386 3387lambda for step: 36.0 3388step magnitude : 0.696E-01 3389 3390 NWChem DFT Module 3391 ----------------- 3392 3393 3394 mep test 3395 3396 3397 3398 Caching 1-el integrals 3399 Time after variat. SCF: 17.7 3400 Time prior to 1st pass: 17.7 3401 3402 3403 Total DFT energy = -92.593336998437 3404 One electron energy = -173.631748693345 3405 Coulomb energy = 68.372093397208 3406 Exchange-Corr. energy = -11.745325057094 3407 Nuclear repulsion energy = 24.411643354794 3408 3409 Numeric. integr. density = 13.999999998935 3410 3411 Total iterative time = 0.4s 3412 3413 3414 3415 3416 DFT ENERGY GRADIENTS 3417 3418 atom coordinates gradient 3419 x y z x y z 3420 1 C -0.779905 0.148685 -0.000000 0.057277 -0.059949 0.000000 3421 2 N 1.214527 -0.645193 0.000000 -0.087684 0.064896 -0.000000 3422 3 H -1.111496 2.170008 -0.000000 0.030407 -0.004947 0.000000 3423 3424 3425 -------- 3426 Step 1 3427 -------- 3428 3429 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3430 ---- ---------------- -------- -------- -------- -------- -------- -------- 3431@ 1 -92.59333700 5.5D-03 0.04216 0.02242 0.02320 0.04062 18.3 3432 3433 3434lambda for step: 1.06 3435step magnitude : 0.684E-01 3436 3437 NWChem DFT Module 3438 ----------------- 3439 3440 3441 mep test 3442 3443 3444 3445 Caching 1-el integrals 3446 Time after variat. SCF: 18.3 3447 Time prior to 1st pass: 18.3 3448 3449 3450 Total DFT energy = -92.598884158632 3451 One electron energy = -172.415801638584 3452 Coulomb energy = 67.742016090879 3453 Exchange-Corr. energy = -11.709060316725 3454 Nuclear repulsion energy = 23.783961705798 3455 3456 Numeric. integr. density = 14.000000050331 3457 3458 Total iterative time = 0.4s 3459 3460 3461 3462 3463 DFT ENERGY GRADIENTS 3464 3465 atom coordinates gradient 3466 x y z x y z 3467 1 C -0.789317 0.175209 -0.000000 -0.025996 -0.019911 0.000000 3468 2 N 1.250986 -0.685560 0.000000 -0.003099 0.028484 -0.000000 3469 3 H -1.138542 2.183851 -0.000000 0.029095 -0.008572 0.000000 3470 3471 3472 -------- 3473 Step 2 3474 -------- 3475 3476 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3477 ---- ---------------- -------- -------- -------- -------- -------- -------- 3478@ 2 -92.59888416 -5.5D-03 0.00057 0.00032 0.02279 0.04037 18.9 3479 3480 3481lambda for step: 1.06 3482step magnitude : 0.644E-03 3483 3484 NWChem DFT Module 3485 ----------------- 3486 3487 3488 mep test 3489 3490 3491 3492 Caching 1-el integrals 3493 Time after variat. SCF: 19.0 3494 Time prior to 1st pass: 19.0 3495 3496 3497 Total DFT energy = -92.598884413700 3498 One electron energy = -172.418058146268 3499 Coulomb energy = 67.743179675328 3500 Exchange-Corr. energy = -11.709086151623 3501 Nuclear repulsion energy = 23.785080208864 3502 3503 Numeric. integr. density = 14.000000048621 3504 3505 Total iterative time = 0.3s 3506 3507 3508 3509 3510 DFT ENERGY GRADIENTS 3511 3512 atom coordinates gradient 3513 x y z x y z 3514 1 C -0.789153 0.174871 -0.000000 -0.025714 -0.020198 0.000000 3515 2 N 1.251189 -0.685251 0.000000 -0.003347 0.028588 -0.000000 3516 3 H -1.138910 2.183879 -0.000000 0.029061 -0.008390 0.000000 3517 3518 3519 Convergence reached over gradient and energy 3520 Energy change = 2.550678459556366E-007 3521 Energy precision = 4.999999873689376E-006 3522 Convergence reached over gradient and energy 3523 Energy change = 2.550678459556366E-007 3524 Energy precision = 4.999999873689376E-006 3525 -------- 3526 Step 3 3527 -------- 3528 3529 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3530 ---- ---------------- -------- -------- -------- -------- -------- -------- 3531@ 3 -92.59888441 -2.6D-07 0.00009 0.00004 0.00021 0.00037 19.4 3532 ok ok ok ok 3533 3534 Convergence reached over gradient and energy 3535 Energy change = 2.550678459556366E-007 3536 Energy precision = 4.999999873689376E-006 3537 3538 ---------------------- 3539 Optimization converged 3540 ---------------------- 3541 3542 3543 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3544 ---- ---------------- -------- -------- -------- -------- -------- -------- 3545@ 3 -92.59888441 -2.6D-07 0.00009 0.00004 0.00021 0.00037 19.4 3546 ok ok ok ok 3547 3548 3549 3550 Geometry "geometry" -> "geometry" 3551 --------------------------------- 3552 3553 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3554 3555 No. Tag Charge X Y Z 3556 ---- ---------------- ---------- -------------- -------------- -------------- 3557 1 C 6.0000 -0.41760167 0.09253801 -0.00000000 3558 2 N 7.0000 0.66210074 -0.36261916 0.00000000 3559 3 H 1.0000 -0.60268518 1.15565931 -0.00000000 3560 3561 Atomic Mass 3562 ----------- 3563 3564 C 12.000000 3565 N 14.003070 3566 H 1.007825 3567 3568 3569 Effective nuclear repulsion energy (a.u.) 23.7850802089 3570 3571 Nuclear Dipole moment (a.u.) 3572 ---------------------------- 3573 X Y Z 3574 ---------------- ---------------- ---------------- 3575 2.8844966603 -1.5636476734 -0.0000000000 3576 3577 3578 3579 Z-matrix (autoz) 3580 -------- 3581 3582 Units are Angstrom for bonds and degrees for angles 3583 3584 Type Name I J K L M Value 3585 ----------- -------- ----- ----- ----- ----- ----- ---------- 3586 1 Stretch 1 2 1.17172 3587 2 Stretch 1 3 1.07911 3588 3 Bend 2 1 3 122.73414 3589 3590 3591& Point Energy svalue stotal 3592& ------- ------------ -------- -------- 3593& 9 -92.59888441 0.09998 0.99906 3594 3595 3596 ----------- 3597 GS Step 10 3598 ----------- 3599 3600 NWChem DFT Module 3601 ----------------- 3602 3603 3604 mep test 3605 3606 3607 3608 Caching 1-el integrals 3609 Time after variat. SCF: 19.5 3610 Time prior to 1st pass: 19.5 3611 3612 3613 Total DFT energy = -92.604039904476 3614 One electron energy = -172.362143258799 3615 Coulomb energy = 67.718902954620 3616 Exchange-Corr. energy = -11.709613323684 3617 Nuclear repulsion energy = 23.748813723387 3618 3619 Numeric. integr. density = 14.000000063941 3620 3621 Total iterative time = 0.4s 3622 3623 3624 3625 3626 DFT ENERGY GRADIENTS 3627 3628 atom coordinates gradient 3629 x y z x y z 3630 1 C -0.740667 0.212957 -0.000000 -0.027175 -0.019220 0.000000 3631 2 N 1.257501 -0.739156 0.000000 0.000238 0.025293 0.000000 3632 3 H -1.193707 2.199699 -0.000000 0.026938 -0.006073 0.000000 3633 3634 3635 3636 mep test 3637 3638 3639 maximum gradient threshold (gmax) = 0.000450 3640 rms gradient threshold (grms) = 0.000300 3641 maximum cartesian step threshold (xmax) = 0.001800 3642 rms cartesian step threshold (xrms) = 0.001200 3643 energy precision (eprec) = 5.0D-06 3644 maximum number of steps (nptopt) = 20 3645 initial hessian option (inhess) = 0 3646 hessian update option (modupd) = 1 3647 3648 3649 ------------------- 3650 Energy Minimization 3651 ------------------- 3652 3653 3654 Using old Hessian from previous optimization 3655 3656 -------- 3657 Step 0 3658 -------- 3659 3660@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3661@ ---- ---------------- -------- -------- -------- -------- -------- -------- 3662@ 0 -92.60403990 0.0D+00 0.00338 0.00171 0.00000 0.00000 20.0 3663 ok ok 3664 3665lambda for step: 0.998 3666step magnitude : 0.115E-02 3667 3668 NWChem DFT Module 3669 ----------------- 3670 3671 3672 mep test 3673 3674 3675 3676 Caching 1-el integrals 3677 Time after variat. SCF: 20.0 3678 Time prior to 1st pass: 20.0 3679 3680 3681 Total DFT energy = -92.604041986647 3682 One electron energy = -172.368475784747 3683 Coulomb energy = 67.722053366051 3684 Exchange-Corr. energy = -11.709933248473 3685 Nuclear repulsion energy = 23.752313680523 3686 3687 Numeric. integr. density = 14.000000062748 3688 3689 Total iterative time = 0.3s 3690 3691 3692 3693 3694 DFT ENERGY GRADIENTS 3695 3696 atom coordinates gradient 3697 x y z x y z 3698 1 C -0.740574 0.213656 -0.000000 -0.027269 -0.018688 0.000000 3699 2 N 1.257219 -0.739023 0.000000 0.000176 0.025332 -0.000000 3700 3 H -1.193519 2.198866 -0.000000 0.027093 -0.006644 0.000000 3701 3702 3703 -------- 3704 Step 1 3705 -------- 3706 3707 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3708 ---- ---------------- -------- -------- -------- -------- -------- -------- 3709@ 1 -92.60404199 -2.1D-06 0.00305 0.00154 0.00038 0.00083 20.5 3710 ok ok 3711 3712lambda for step: 0.998 3713step magnitude : 0.111E-02 3714 3715 NWChem DFT Module 3716 ----------------- 3717 3718 3719 mep test 3720 3721 3722 3723 Caching 1-el integrals 3724 Time after variat. SCF: 20.5 3725 Time prior to 1st pass: 20.5 3726 3727 3728 Total DFT energy = -92.604045020350 3729 One electron energy = -172.393015335863 3730 Coulomb energy = 67.734777362708 3731 Exchange-Corr. energy = -11.710724358542 3732 Nuclear repulsion energy = 23.764917311347 3733 3734 Numeric. integr. density = 14.000000061715 3735 3736 Total iterative time = 0.3s 3737 3738 3739 3740 3741 DFT ENERGY GRADIENTS 3742 3743 atom coordinates gradient 3744 x y z x y z 3745 1 C -0.739943 0.213709 -0.000000 -0.025911 -0.019305 0.000000 3746 2 N 1.256497 -0.738666 0.000000 -0.001233 0.026043 -0.000000 3747 3 H -1.193428 2.198457 -0.000000 0.027144 -0.006738 0.000000 3748 3749 3750 -------- 3751 Step 2 3752 -------- 3753 3754 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3755 ---- ---------------- -------- -------- -------- -------- -------- -------- 3756@ 2 -92.60404502 -3.0D-06 0.00092 0.00049 0.00037 0.00072 21.0 3757 ok ok 3758 3759lambda for step: 1.00 3760step magnitude : 0.428E-03 3761 3762 NWChem DFT Module 3763 ----------------- 3764 3765 3766 mep test 3767 3768 3769 3770 Caching 1-el integrals 3771 Time after variat. SCF: 21.0 3772 Time prior to 1st pass: 21.0 3773 3774 3775 Total DFT energy = -92.604045330435 3776 One electron energy = -172.402879430103 3777 Coulomb energy = 67.739819915179 3778 Exchange-Corr. energy = -11.711004126244 3779 Nuclear repulsion energy = 23.770018310733 3780 3781 Numeric. integr. density = 14.000000061542 3782 3783 Total iterative time = 0.3s 3784 3785 3786 3787 3788 DFT ENERGY GRADIENTS 3789 3790 atom coordinates gradient 3791 x y z x y z 3792 1 C -0.739674 0.213592 -0.000000 -0.025263 -0.019701 0.000000 3793 2 N 1.256217 -0.738534 0.000000 -0.001873 0.026365 0.000000 3794 3 H -1.193417 2.198442 -0.000000 0.027136 -0.006664 -0.000000 3795 3796 3797 Convergence reached over gradient and energy 3798 Energy change = 3.100854399917807E-007 3799 Energy precision = 4.999999873689376E-006 3800 Convergence reached over gradient and energy 3801 Energy change = 3.100854399917807E-007 3802 Energy precision = 4.999999873689376E-006 3803 -------- 3804 Step 3 3805 -------- 3806 3807 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3808 ---- ---------------- -------- -------- -------- -------- -------- -------- 3809@ 3 -92.60404533 -3.1D-07 0.00000 0.00000 0.00014 0.00028 21.5 3810 ok ok ok ok 3811 3812 Convergence reached over gradient and energy 3813 Energy change = 3.100854399917807E-007 3814 Energy precision = 4.999999873689376E-006 3815 3816 ---------------------- 3817 Optimization converged 3818 ---------------------- 3819 3820 3821 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3822 ---- ---------------- -------- -------- -------- -------- -------- -------- 3823@ 3 -92.60404533 -3.1D-07 0.00000 0.00000 0.00014 0.00028 21.5 3824 ok ok ok ok 3825 3826 3827 3828 Geometry "geometry" -> "geometry" 3829 --------------------------------- 3830 3831 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3832 3833 No. Tag Charge X Y Z 3834 ---- ---------------- ---------- -------------- -------------- -------------- 3835 1 C 6.0000 -0.39141844 0.11302793 -0.00000000 3836 2 N 7.0000 0.66476126 -0.39081550 0.00000000 3837 3 H 1.0000 -0.63152892 1.16336573 -0.00000000 3838 3839 Atomic Mass 3840 ----------- 3841 3842 C 12.000000 3843 N 14.003070 3844 H 1.007825 3845 3846 3847 Effective nuclear repulsion energy (a.u.) 23.7700183107 3848 3849 Nuclear Dipole moment (a.u.) 3850 ---------------------------- 3851 X Y Z 3852 ---------------- ---------------- ---------------- 3853 3.1620581569 -1.6897461677 -0.0000000000 3854 3855 3856 3857 Z-matrix (autoz) 3858 -------- 3859 3860 Units are Angstrom for bonds and degrees for angles 3861 3862 Type Name I J K L M Value 3863 ----------- -------- ----- ----- ----- ----- ----- ---------- 3864 1 Stretch 1 2 1.17020 3865 2 Stretch 1 3 1.07743 3866 3 Bend 2 1 3 128.37989 3867 3868 3869& Point Energy svalue stotal 3870& ------- ------------ -------- -------- 3871& 10 -92.60404533 0.09998 1.09904 3872 3873 3874 ----------- 3875 GS Step 11 3876 ----------- 3877 3878 NWChem DFT Module 3879 ----------------- 3880 3881 3882 mep test 3883 3884 3885 3886 Caching 1-el integrals 3887 Time after variat. SCF: 21.6 3888 Time prior to 1st pass: 21.6 3889 3890 3891 Total DFT energy = -92.608859498162 3892 One electron energy = -172.335968442701 3893 Coulomb energy = 67.708892508335 3894 Exchange-Corr. energy = -11.710795491114 3895 Nuclear repulsion energy = 23.729011927318 3896 3897 Numeric. integr. density = 13.999999921350 3898 3899 Total iterative time = 0.3s 3900 3901 3902 3903 3904 DFT ENERGY GRADIENTS 3905 3906 atom coordinates gradient 3907 x y z x y z 3908 1 C -0.689205 0.252948 -0.000000 -0.026315 -0.018271 -0.000000 3909 2 N 1.259959 -0.791203 0.000000 0.001875 0.022379 0.000000 3910 3 H -1.247627 2.211756 -0.000000 0.024440 -0.004108 -0.000000 3911 3912 3913 3914 mep test 3915 3916 3917 maximum gradient threshold (gmax) = 0.000450 3918 rms gradient threshold (grms) = 0.000300 3919 maximum cartesian step threshold (xmax) = 0.001800 3920 rms cartesian step threshold (xrms) = 0.001200 3921 energy precision (eprec) = 5.0D-06 3922 maximum number of steps (nptopt) = 20 3923 initial hessian option (inhess) = 0 3924 hessian update option (modupd) = 1 3925 3926 3927 ------------------- 3928 Energy Minimization 3929 ------------------- 3930 3931 3932 Using old Hessian from previous optimization 3933 3934 -------- 3935 Step 0 3936 -------- 3937 3938@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3939@ ---- ---------------- -------- -------- -------- -------- -------- -------- 3940@ 0 -92.60885950 0.0D+00 0.00360 0.00183 0.00000 0.00000 22.1 3941 ok ok 3942 3943lambda for step: 0.921 3944step magnitude : 0.135E-02 3945 3946 NWChem DFT Module 3947 ----------------- 3948 3949 3950 mep test 3951 3952 3953 3954 Caching 1-el integrals 3955 Time after variat. SCF: 22.1 3956 Time prior to 1st pass: 22.1 3957 3958 3959 Total DFT energy = -92.608863045698 3960 One electron energy = -172.347540157767 3961 Coulomb energy = 67.714759206478 3962 Exchange-Corr. energy = -11.711289075760 3963 Nuclear repulsion energy = 23.735206981351 3964 3965 Numeric. integr. density = 13.999999920925 3966 3967 Total iterative time = 0.3s 3968 3969 3970 3971 3972 DFT ENERGY GRADIENTS 3973 3974 atom coordinates gradient 3975 x y z x y z 3976 1 C -0.688993 0.253670 -0.000000 -0.026166 -0.017866 0.000000 3977 2 N 1.259488 -0.790967 0.000000 0.001529 0.022577 -0.000000 3978 3 H -1.247369 2.210797 -0.000000 0.024637 -0.004710 0.000000 3979 3980 3981 -------- 3982 Step 1 3983 -------- 3984 3985 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3986 ---- ---------------- -------- -------- -------- -------- -------- -------- 3987@ 1 -92.60886305 -3.5D-06 0.00282 0.00144 0.00045 0.00096 22.6 3988 ok ok 3989 3990lambda for step: 0.923 3991step magnitude : 0.178E-02 3992 3993 NWChem DFT Module 3994 ----------------- 3995 3996 3997 mep test 3998 3999 4000 4001 Caching 1-el integrals 4002 Time after variat. SCF: 22.6 4003 Time prior to 1st pass: 22.6 4004 4005 4006 Total DFT energy = -92.608865894975 4007 One electron energy = -172.388642423159 4008 Coulomb energy = 67.736141193005 4009 Exchange-Corr. energy = -11.712579216054 4010 Nuclear repulsion energy = 23.756214551234 4011 4012 Numeric. integr. density = 13.999999919956 4013 4014 Total iterative time = 0.3s 4015 4016 4017 4018 4019 DFT ENERGY GRADIENTS 4020 4021 atom coordinates gradient 4022 x y z x y z 4023 1 C -0.687947 0.253498 -0.000000 -0.023766 -0.019266 -0.000000 4024 2 N 1.258310 -0.790323 0.000000 -0.000899 0.023938 0.000000 4025 3 H -1.247237 2.210326 -0.000000 0.024665 -0.004672 0.000000 4026 4027 4028 -------- 4029 Step 2 4030 -------- 4031 4032 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4033 ---- ---------------- -------- -------- -------- -------- -------- -------- 4034@ 2 -92.60886589 -2.8D-06 0.00074 0.00041 0.00059 0.00118 23.0 4035 ok ok 4036 4037lambda for step: 0.925 4038step magnitude : 0.357E-03 4039 4040 NWChem DFT Module 4041 ----------------- 4042 4043 4044 mep test 4045 4046 4047 4048 Caching 1-el integrals 4049 Time after variat. SCF: 23.1 4050 Time prior to 1st pass: 23.1 4051 4052 4053 Total DFT energy = -92.608866076362 4054 One electron energy = -172.381207340694 4055 Coulomb energy = 67.732418424069 4056 Exchange-Corr. energy = -11.712397919090 4057 Nuclear repulsion energy = 23.752320759352 4058 4059 Numeric. integr. density = 13.999999920074 4060 4061 Total iterative time = 0.2s 4062 4063 4064 4065 4066 DFT ENERGY GRADIENTS 4067 4068 atom coordinates gradient 4069 x y z x y z 4070 1 C -0.688160 0.253668 -0.000000 -0.024301 -0.018864 -0.000000 4071 2 N 1.258500 -0.790440 0.000000 -0.000391 0.023655 0.000000 4072 3 H -1.247214 2.210272 -0.000000 0.024693 -0.004790 -0.000000 4073 4074 4075 Convergence reached over gradient and energy 4076 Energy change = 1.813875485368044E-007 4077 Energy precision = 4.999999873689376E-006 4078 Convergence reached over gradient and energy 4079 Energy change = 1.813875485368044E-007 4080 Energy precision = 4.999999873689376E-006 4081 -------- 4082 Step 3 4083 -------- 4084 4085 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4086 ---- ---------------- -------- -------- -------- -------- -------- -------- 4087@ 3 -92.60886608 -1.8D-07 0.00001 0.00000 0.00012 0.00021 23.4 4088 ok ok ok ok 4089 4090 Convergence reached over gradient and energy 4091 Energy change = 1.813875485368044E-007 4092 Energy precision = 4.999999873689376E-006 4093 4094 ---------------------- 4095 Optimization converged 4096 ---------------------- 4097 4098 4099 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4100 ---- ---------------- -------- -------- -------- -------- -------- -------- 4101@ 3 -92.60886608 -1.8D-07 0.00001 0.00000 0.00012 0.00021 23.4 4102 ok ok ok ok 4103 4104 4105 4106 Geometry "geometry" -> "geometry" 4107 --------------------------------- 4108 4109 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4110 4111 No. Tag Charge X Y Z 4112 ---- ---------------- ---------- -------------- -------------- -------------- 4113 1 C 6.0000 -0.36415857 0.13423551 -0.00000000 4114 2 N 7.0000 0.66596958 -0.41828300 0.00000000 4115 3 H 1.0000 -0.65999712 1.16962565 -0.00000000 4116 4117 Atomic Mass 4118 ----------- 4119 4120 C 12.000000 4121 N 14.003070 4122 H 1.007825 4123 4124 4125 Effective nuclear repulsion energy (a.u.) 23.7523207594 4126 4127 Nuclear Dipole moment (a.u.) 4128 ---------------------------- 4129 X Y Z 4130 ---------------- ---------------- ---------------- 4131 3.4333270658 -1.8007998809 -0.0000000000 4132 4133 4134 4135 Z-matrix (autoz) 4136 -------- 4137 4138 Units are Angstrom for bonds and degrees for angles 4139 4140 Type Name I J K L M Value 4141 ----------- -------- ----- ----- ----- ----- ----- ---------- 4142 1 Stretch 1 2 1.16895 4143 2 Stretch 1 3 1.07683 4144 3 Bend 2 1 3 134.15334 4145 4146 4147& Point Energy svalue stotal 4148& ------- ------------ -------- -------- 4149& 11 -92.60886608 0.09998 1.19902 4150 4151 4152 ----------- 4153 GS Step 12 4154 ----------- 4155 4156 NWChem DFT Module 4157 ----------------- 4158 4159 4160 mep test 4161 4162 4163 4164 Caching 1-el integrals 4165 Time after variat. SCF: 23.4 4166 Time prior to 1st pass: 23.4 4167 4168 4169 Total DFT energy = -92.613259841418 4170 One electron energy = -172.305068002699 4171 Coulomb energy = 67.695325298100 4172 Exchange-Corr. energy = -11.711417834278 4173 Nuclear repulsion energy = 23.707900697460 4174 4175 Numeric. integr. density = 13.999999945756 4176 4177 Total iterative time = 0.6s 4178 4179 4180 4181 4182 DFT ENERGY GRADIENTS 4183 4184 atom coordinates gradient 4185 x y z x y z 4186 1 C -0.635613 0.294458 -0.000000 -0.024757 -0.017007 0.000000 4187 2 N 1.259347 -0.841587 0.000000 0.003285 0.019117 -0.000000 4188 3 H -1.300608 2.220629 -0.000000 0.021472 -0.002109 0.000000 4189 4190 4191 4192 mep test 4193 4194 4195 maximum gradient threshold (gmax) = 0.000450 4196 rms gradient threshold (grms) = 0.000300 4197 maximum cartesian step threshold (xmax) = 0.001800 4198 rms cartesian step threshold (xrms) = 0.001200 4199 energy precision (eprec) = 5.0D-06 4200 maximum number of steps (nptopt) = 20 4201 initial hessian option (inhess) = 0 4202 hessian update option (modupd) = 1 4203 4204 4205 ------------------- 4206 Energy Minimization 4207 ------------------- 4208 4209 4210 Using old Hessian from previous optimization 4211 4212 -------- 4213 Step 0 4214 -------- 4215 4216@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4217@ ---- ---------------- -------- -------- -------- -------- -------- -------- 4218@ 0 -92.61325984 0.0D+00 0.00364 0.00187 0.00000 0.00000 24.2 4219 ok ok 4220 4221lambda for step: 0.829 4222step magnitude : 0.157E-02 4223 4224 NWChem DFT Module 4225 ----------------- 4226 4227 4228 mep test 4229 4230 4231 4232 Caching 1-el integrals 4233 Time after variat. SCF: 24.3 4234 Time prior to 1st pass: 24.3 4235 4236 4237 Total DFT energy = -92.613264497597 4238 One electron energy = -172.320479809886 4239 Coulomb energy = 67.703410032692 4240 Exchange-Corr. energy = -11.712078474358 4241 Nuclear repulsion energy = 23.715883753956 4242 4243 Numeric. integr. density = 13.999999943348 4244 4245 Total iterative time = 0.3s 4246 4247 4248 4249 4250 DFT ENERGY GRADIENTS 4251 4252 atom coordinates gradient 4253 x y z x y z 4254 1 C -0.635344 0.295218 -0.000000 -0.024499 -0.016675 -0.000000 4255 2 N 1.258732 -0.841251 0.000000 0.002781 0.019430 0.000000 4256 3 H -1.300261 2.219533 -0.000000 0.021719 -0.002755 0.000000 4257 4258 4259 -------- 4260 Step 1 4261 -------- 4262 4263 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4264 ---- ---------------- -------- -------- -------- -------- -------- -------- 4265@ 1 -92.61326450 -4.7D-06 0.00262 0.00135 0.00052 0.00110 24.7 4266 ok ok 4267 4268lambda for step: 0.832 4269step magnitude : 0.196E-02 4270 4271 NWChem DFT Module 4272 ----------------- 4273 4274 4275 mep test 4276 4277 4278 4279 Caching 1-el integrals 4280 Time after variat. SCF: 24.7 4281 Time prior to 1st pass: 24.7 4282 4283 4284 Total DFT energy = -92.613266744699 4285 One electron energy = -172.365774914971 4286 Coulomb energy = 67.726999209879 4287 Exchange-Corr. energy = -11.713491434716 4288 Nuclear repulsion energy = 23.739000395109 4289 4290 Numeric. integr. density = 13.999999943589 4291 4292 Total iterative time = 0.3s 4293 4294 4295 4296 4297 DFT ENERGY GRADIENTS 4298 4299 atom coordinates gradient 4300 x y z x y z 4301 1 C -0.634223 0.294927 -0.000000 -0.021848 -0.018429 -0.000000 4302 2 N 1.257451 -0.840476 0.000000 0.000130 0.021080 0.000000 4303 3 H -1.300101 2.219049 -0.000000 0.021718 -0.002651 0.000000 4304 4305 4306 -------- 4307 Step 2 4308 -------- 4309 4310 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4311 ---- ---------------- -------- -------- -------- -------- -------- -------- 4312@ 2 -92.61326674 -2.2D-06 0.00120 0.00070 0.00065 0.00128 25.2 4313 ok ok 4314 4315lambda for step: 0.834 4316step magnitude : 0.627E-03 4317 4318 NWChem DFT Module 4319 ----------------- 4320 4321 4322 mep test 4323 4324 4325 4326 Caching 1-el integrals 4327 Time after variat. SCF: 25.2 4328 Time prior to 1st pass: 25.2 4329 4330 4331 Total DFT energy = -92.613267382179 4332 One electron energy = -172.353126675650 4333 Coulomb energy = 67.720315383270 4334 Exchange-Corr. energy = -11.713137151679 4335 Nuclear repulsion energy = 23.732681061881 4336 4337 Numeric. integr. density = 13.999999942608 4338 4339 Total iterative time = 0.3s 4340 4341 4342 4343 4344 DFT ENERGY GRADIENTS 4345 4346 atom coordinates gradient 4347 x y z x y z 4348 1 C -0.634572 0.295278 -0.000000 -0.022782 -0.017652 0.000000 4349 2 N 1.257739 -0.840669 0.000000 0.000985 0.020548 -0.000000 4350 3 H -1.300040 2.218892 -0.000000 0.021797 -0.002896 -0.000000 4351 4352 4353 Convergence reached over gradient and energy 4354 Energy change = 6.374792604901813E-007 4355 Energy precision = 4.999999873689376E-006 4356 Convergence reached over gradient and energy 4357 Energy change = 6.374792604901813E-007 4358 Energy precision = 4.999999873689376E-006 4359 -------- 4360 Step 3 4361 -------- 4362 4363 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4364 ---- ---------------- -------- -------- -------- -------- -------- -------- 4365@ 3 -92.61326738 -6.4D-07 0.00003 0.00002 0.00021 0.00035 25.7 4366 ok ok ok ok 4367 4368 Convergence reached over gradient and energy 4369 Energy change = 6.374792604901813E-007 4370 Energy precision = 4.999999873689376E-006 4371 4372 ---------------------- 4373 Optimization converged 4374 ---------------------- 4375 4376 4377 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4378 ---- ---------------- -------- -------- -------- -------- -------- -------- 4379@ 3 -92.61326738 -6.4D-07 0.00003 0.00002 0.00021 0.00035 25.7 4380 ok ok ok ok 4381 4382 4383 4384 Geometry "geometry" -> "geometry" 4385 --------------------------------- 4386 4387 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4388 4389 No. Tag Charge X Y Z 4390 ---- ---------------- ---------- -------------- -------------- -------------- 4391 1 C 6.0000 -0.33580116 0.15625416 -0.00000000 4392 2 N 7.0000 0.66556690 -0.44486306 0.00000000 4393 3 H 1.0000 -0.68795185 1.17418706 -0.00000000 4394 4395 Atomic Mass 4396 ----------- 4397 4398 C 12.000000 4399 N 14.003070 4400 H 1.007825 4401 4402 4403 Effective nuclear repulsion energy (a.u.) 23.7326810619 4404 4405 Nuclear Dipole moment (a.u.) 4406 ---------------------------- 4407 X Y Z 4408 ---------------- ---------------- ---------------- 4409 3.6966999693 -1.8941279258 -0.0000000000 4410 4411 4412 4413 Z-matrix (autoz) 4414 -------- 4415 4416 Units are Angstrom for bonds and degrees for angles 4417 4418 Type Name I J K L M Value 4419 ----------- -------- ----- ----- ----- ----- ----- ---------- 4420 1 Stretch 1 2 1.16794 4421 2 Stretch 1 3 1.07712 4422 3 Bend 2 1 3 140.05913 4423 4424 4425& Point Energy svalue stotal 4426& ------- ------------ -------- -------- 4427& 12 -92.61326738 0.09997 1.29899 4428 4429 4430 ----------- 4431 GS Step 13 4432 ----------- 4433 4434 NWChem DFT Module 4435 ----------------- 4436 4437 4438 mep test 4439 4440 4441 4442 Caching 1-el integrals 4443 Time after variat. SCF: 25.7 4444 Time prior to 1st pass: 25.7 4445 4446 4447 Total DFT energy = -92.617168155768 4448 One electron energy = -172.270574834349 4449 Coulomb energy = 67.679401905034 4450 Exchange-Corr. energy = -11.711593225823 4451 Nuclear repulsion energy = 23.685597999370 4452 4453 Numeric. integr. density = 13.999999975761 4454 4455 Total iterative time = 0.4s 4456 4457 4458 4459 4460 DFT ENERGY GRADIENTS 4461 4462 atom coordinates gradient 4463 x y z x y z 4464 1 C -0.579914 0.337628 -0.000000 -0.022516 -0.015376 0.000000 4465 2 N 1.255376 -0.889967 0.000000 0.004414 0.015584 -0.000000 4466 3 H -1.352335 2.225840 -0.000000 0.018102 -0.000208 0.000000 4467 4468 4469 4470 mep test 4471 4472 4473 maximum gradient threshold (gmax) = 0.000450 4474 rms gradient threshold (grms) = 0.000300 4475 maximum cartesian step threshold (xmax) = 0.001800 4476 rms cartesian step threshold (xrms) = 0.001200 4477 energy precision (eprec) = 5.0D-06 4478 maximum number of steps (nptopt) = 20 4479 initial hessian option (inhess) = 0 4480 hessian update option (modupd) = 1 4481 4482 4483 ------------------- 4484 Energy Minimization 4485 ------------------- 4486 4487 4488 Using old Hessian from previous optimization 4489 4490 -------- 4491 Step 0 4492 -------- 4493 4494@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4495@ ---- ---------------- -------- -------- -------- -------- -------- -------- 4496@ 0 -92.61716816 0.0D+00 0.00356 0.00186 0.00000 0.00000 26.3 4497 ok ok 4498 4499lambda for step: 0.724 4500step magnitude : 0.181E-02 4501 4502 NWChem DFT Module 4503 ----------------- 4504 4505 4506 mep test 4507 4508 4509 4510 Caching 1-el integrals 4511 Time after variat. SCF: 26.3 4512 Time prior to 1st pass: 26.3 4513 4514 4515 Total DFT energy = -92.617173704775 4516 One electron energy = -172.288388692862 4517 Coulomb energy = 67.688700624353 4518 Exchange-Corr. energy = -11.712344216034 4519 Nuclear repulsion energy = 23.694858579768 4520 4521 Numeric. integr. density = 13.999999973445 4522 4523 Total iterative time = 0.3s 4524 4525 4526 4527 4528 DFT ENERGY GRADIENTS 4529 4530 atom coordinates gradient 4531 x y z x y z 4532 1 C -0.579636 0.338445 -0.000000 -0.022235 -0.015070 -0.000000 4533 2 N 1.254634 -0.889525 0.000000 0.003825 0.015985 0.000000 4534 3 H -1.351872 2.224580 -0.000000 0.018410 -0.000914 0.000000 4535 4536 4537 -------- 4538 Step 1 4539 -------- 4540 4541 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4542 ---- ---------------- -------- -------- -------- -------- -------- -------- 4543@ 1 -92.61717370 -5.5D-06 0.00243 0.00127 0.00060 0.00126 26.8 4544 ok ok 4545 4546lambda for step: 0.727 4547step magnitude : 0.206E-02 4548 4549 NWChem DFT Module 4550 ----------------- 4551 4552 4553 mep test 4554 4555 4556 4557 Caching 1-el integrals 4558 Time after variat. SCF: 26.8 4559 Time prior to 1st pass: 26.8 4560 4561 4562 Total DFT energy = -92.617175532711 4563 One electron energy = -172.335693991901 4564 Coulomb energy = 67.713347536431 4565 Exchange-Corr. energy = -11.713820856873 4566 Nuclear repulsion energy = 23.718991779633 4567 4568 Numeric. integr. density = 13.999999974062 4569 4570 Total iterative time = 0.3s 4571 4572 4573 4574 4575 DFT ENERGY GRADIENTS 4576 4577 atom coordinates gradient 4578 x y z x y z 4579 1 C -0.578514 0.338092 -0.000000 -0.019515 -0.017052 -0.000000 4580 2 N 1.253308 -0.888637 0.000000 0.001123 0.017848 0.000000 4581 3 H -1.351668 2.224045 -0.000000 0.018392 -0.000795 0.000000 4582 4583 4584 -------- 4585 Step 2 4586 -------- 4587 4588 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4589 ---- ---------------- -------- -------- -------- -------- -------- -------- 4590@ 2 -92.61717553 -1.8D-06 0.00139 0.00083 0.00069 0.00133 27.2 4591 ok ok 4592 4593lambda for step: 0.728 4594step magnitude : 0.773E-03 4595 4596 NWChem DFT Module 4597 ----------------- 4598 4599 4600 mep test 4601 4602 4603 4604 Caching 1-el integrals 4605 Time after variat. SCF: 27.3 4606 Time prior to 1st pass: 27.3 4607 4608 4609 Total DFT energy = -92.617176452491 4610 One electron energy = -172.320655768505 4611 Coulomb energy = 67.705391014525 4612 Exchange-Corr. energy = -11.713405361193 4613 Nuclear repulsion energy = 23.711493662681 4614 4615 Numeric. integr. density = 13.999999972880 4616 4617 Total iterative time = 0.3s 4618 4619 4620 4621 4622 DFT ENERGY GRADIENTS 4623 4624 atom coordinates gradient 4625 x y z x y z 4626 1 C -0.578929 0.338550 -0.000000 -0.020645 -0.016040 -0.000000 4627 2 N 1.253628 -0.888875 0.000000 0.002129 0.017153 0.000000 4628 3 H -1.351572 2.223825 -0.000000 0.018515 -0.001113 0.000000 4629 4630 4631 Convergence reached over gradient and energy 4632 Energy change = 9.197808026328858E-007 4633 Energy precision = 4.999999873689376E-006 4634 Convergence reached over gradient and energy 4635 Energy change = 9.197808026328858E-007 4636 Energy precision = 4.999999873689376E-006 4637 -------- 4638 Step 3 4639 -------- 4640 4641 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4642 ---- ---------------- -------- -------- -------- -------- -------- -------- 4643@ 3 -92.61717645 -9.2D-07 0.00006 0.00003 0.00026 0.00046 27.7 4644 ok ok ok ok 4645 4646 Convergence reached over gradient and energy 4647 Energy change = 9.197808026328858E-007 4648 Energy precision = 4.999999873689376E-006 4649 4650 ---------------------- 4651 Optimization converged 4652 ---------------------- 4653 4654 4655 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4656 ---- ---------------- -------- -------- -------- -------- -------- -------- 4657@ 3 -92.61717645 -9.2D-07 0.00006 0.00003 0.00026 0.00046 27.7 4658 ok ok ok ok 4659 4660 4661 4662 Geometry "geometry" -> "geometry" 4663 --------------------------------- 4664 4665 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4666 4667 No. Tag Charge X Y Z 4668 ---- ---------------- ---------- -------------- -------------- -------------- 4669 1 C 6.0000 -0.30635604 0.17915316 -0.00000000 4670 2 N 7.0000 0.66339133 -0.47037251 0.00000000 4671 3 H 1.0000 -0.71522139 1.17679750 -0.00000000 4672 4673 Atomic Mass 4674 ----------- 4675 4676 C 12.000000 4677 N 14.003070 4678 H 1.007825 4679 4680 4681 Effective nuclear repulsion energy (a.u.) 23.7114936627 4682 4683 Nuclear Dipole moment (a.u.) 4684 ---------------------------- 4685 X Y Z 4686 ---------------- ---------------- ---------------- 4687 3.9502485291 -1.9669989412 -0.0000000000 4688 4689 4690 4691 Z-matrix (autoz) 4692 -------- 4693 4694 Units are Angstrom for bonds and degrees for angles 4695 4696 Type Name I J K L M Value 4697 ----------- -------- ----- ----- ----- ----- ----- ---------- 4698 1 Stretch 1 2 1.16717 4699 2 Stretch 1 3 1.07818 4700 3 Bend 2 1 3 146.09905 4701 4702 4703& Point Energy svalue stotal 4704& ------- ------------ -------- -------- 4705& 13 -92.61717645 0.09997 1.39895 4706 4707 4708 ----------- 4709 GS Step 14 4710 ----------- 4711 4712 NWChem DFT Module 4713 ----------------- 4714 4715 4716 mep test 4717 4718 4719 4720 Caching 1-el integrals 4721 Time after variat. SCF: 27.7 4722 Time prior to 1st pass: 27.7 4723 4724 4725 Total DFT energy = -92.620517582990 4726 One electron energy = -172.230729068260 4727 Coulomb energy = 67.660111989353 4728 Exchange-Corr. energy = -11.711256652815 4729 Nuclear repulsion energy = 23.661356148732 4730 4731 Numeric. integr. density = 14.000000036879 4732 4733 Total iterative time = 0.3s 4734 4735 4736 4737 4738 DFT ENERGY GRADIENTS 4739 4740 atom coordinates gradient 4741 x y z x y z 4742 1 C -0.522241 0.382594 -0.000000 -0.019737 -0.013208 -0.000000 4743 2 N 1.247781 -0.935974 0.000000 0.005319 0.011774 0.000000 4744 3 H -1.402413 2.226880 -0.000000 0.014418 0.001434 0.000000 4745 4746 4747 4748 mep test 4749 4750 4751 maximum gradient threshold (gmax) = 0.000450 4752 rms gradient threshold (grms) = 0.000300 4753 maximum cartesian step threshold (xmax) = 0.001800 4754 rms cartesian step threshold (xrms) = 0.001200 4755 energy precision (eprec) = 5.0D-06 4756 maximum number of steps (nptopt) = 20 4757 initial hessian option (inhess) = 0 4758 hessian update option (modupd) = 1 4759 4760 4761 ------------------- 4762 Energy Minimization 4763 ------------------- 4764 4765 4766 Using old Hessian from previous optimization 4767 4768 -------- 4769 Step 0 4770 -------- 4771 4772@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4773@ ---- ---------------- -------- -------- -------- -------- -------- -------- 4774@ 0 -92.62051758 0.0D+00 0.00356 0.00188 0.00000 0.00000 28.3 4775 ok ok 4776 4777lambda for step: 0.605 4778step magnitude : 0.203E-02 4779 4780 NWChem DFT Module 4781 ----------------- 4782 4783 4784 mep test 4785 4786 4787 4788 Caching 1-el integrals 4789 Time after variat. SCF: 28.3 4790 Time prior to 1st pass: 28.3 4791 4792 4793 Total DFT energy = -92.620524172057 4794 One electron energy = -172.251679307289 4795 Coulomb energy = 67.670983315179 4796 Exchange-Corr. energy = -11.712108340032 4797 Nuclear repulsion energy = 23.672280160085 4798 4799 Numeric. integr. density = 14.000000043058 4800 4801 Total iterative time = 0.5s 4802 4803 4804 4805 4806 DFT ENERGY GRADIENTS 4807 4808 atom coordinates gradient 4809 x y z x y z 4810 1 C -0.521951 0.383403 -0.000000 -0.019370 -0.013028 0.000000 4811 2 N 1.246903 -0.935397 0.000000 0.004592 0.012319 -0.000000 4812 3 H -1.401825 2.225493 -0.000000 0.014778 0.000709 -0.000000 4813 4814 4815 -------- 4816 Step 1 4817 -------- 4818 4819 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4820 ---- ---------------- -------- -------- -------- -------- -------- -------- 4821@ 1 -92.62052417 -6.6D-06 0.00228 0.00121 0.00068 0.00139 29.0 4822 ok ok 4823 4824lambda for step: 0.610 4825step magnitude : 0.216E-02 4826 4827 NWChem DFT Module 4828 ----------------- 4829 4830 4831 mep test 4832 4833 4834 4835 Caching 1-el integrals 4836 Time after variat. SCF: 29.0 4837 Time prior to 1st pass: 29.0 4838 4839 4840 Total DFT energy = -92.620525823380 4841 One electron energy = -172.300625812918 4842 Coulomb energy = 67.696489241982 4843 Exchange-Corr. energy = -11.713642521645 4844 Nuclear repulsion energy = 23.697253269201 4845 4846 Numeric. integr. density = 14.000000042659 4847 4848 Total iterative time = 0.3s 4849 4850 4851 4852 4853 DFT ENERGY GRADIENTS 4854 4855 atom coordinates gradient 4856 x y z x y z 4857 1 C -0.520857 0.383012 -0.000000 -0.016644 -0.015193 -0.000000 4858 2 N 1.245539 -0.934389 0.000000 0.001891 0.014379 0.000000 4859 3 H -1.401556 2.224877 -0.000000 0.014753 0.000814 0.000000 4860 4861 4862 -------- 4863 Step 2 4864 -------- 4865 4866 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4867 ---- ---------------- -------- -------- -------- -------- -------- -------- 4868@ 2 -92.62052582 -1.7D-06 0.00151 0.00090 0.00072 0.00136 29.5 4869 ok ok 4870 4871lambda for step: 0.611 4872step magnitude : 0.932E-03 4873 4874 NWChem DFT Module 4875 ----------------- 4876 4877 4878 mep test 4879 4880 4881 4882 Caching 1-el integrals 4883 Time after variat. SCF: 29.5 4884 Time prior to 1st pass: 29.5 4885 4886 4887 Total DFT energy = -92.620526957329 4888 One electron energy = -172.284705616185 4889 Coulomb energy = 67.688034360965 4890 Exchange-Corr. energy = -11.713221334536 4891 Nuclear repulsion energy = 23.689365632427 4892 4893 Numeric. integr. density = 14.000000041733 4894 4895 Total iterative time = 0.3s 4896 4897 4898 4899 4900 DFT ENERGY GRADIENTS 4901 4902 atom coordinates gradient 4903 x y z x y z 4904 1 C -0.521316 0.383612 -0.000000 -0.017919 -0.013947 0.000000 4905 2 N 1.245825 -0.934632 0.000000 0.002971 0.013552 0.000000 4906 3 H -1.401383 2.224521 -0.000000 0.014948 0.000395 -0.000000 4907 4908 4909 Convergence reached over gradient and energy 4910 Energy change = 1.133949140807999E-006 4911 Energy precision = 4.999999873689376E-006 4912 Convergence reached over gradient and energy 4913 Energy change = 1.133949140807999E-006 4914 Energy precision = 4.999999873689376E-006 4915 -------- 4916 Step 3 4917 -------- 4918 4919 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4920 ---- ---------------- -------- -------- -------- -------- -------- -------- 4921@ 3 -92.62052696 -1.1D-06 0.00012 0.00006 0.00031 0.00060 29.9 4922 ok ok ok ok 4923 4924 Convergence reached over gradient and energy 4925 Energy change = 1.133949140807999E-006 4926 Energy precision = 4.999999873689376E-006 4927 4928 ---------------------- 4929 Optimization converged 4930 ---------------------- 4931 4932 4933 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4934 ---- ---------------- -------- -------- -------- -------- -------- -------- 4935@ 3 -92.62052696 -1.1D-06 0.00012 0.00006 0.00031 0.00060 29.9 4936 ok ok ok ok 4937 4938 4939 4940 Geometry "geometry" -> "geometry" 4941 --------------------------------- 4942 4943 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4944 4945 No. Tag Charge X Y Z 4946 ---- ---------------- ---------- -------------- -------------- -------------- 4947 1 C 6.0000 -0.27586873 0.20299848 -0.00000000 4948 2 N 7.0000 0.65926243 -0.49458614 0.00000000 4949 3 H 1.0000 -0.74157981 1.17716582 -0.00000000 4950 4951 Atomic Mass 4952 ----------- 4953 4954 C 12.000000 4955 N 14.003070 4956 H 1.007825 4957 4958 4959 Effective nuclear repulsion energy (a.u.) 23.6893656324 4960 4961 Nuclear Dipole moment (a.u.) 4962 ---------------------------- 4963 X Y Z 4964 ---------------- ---------------- ---------------- 4965 4.1914969718 -2.0162361580 -0.0000000000 4966 4967 4968 4969 Z-matrix (autoz) 4970 -------- 4971 4972 Units are Angstrom for bonds and degrees for angles 4973 4974 Type Name I J K L M Value 4975 ----------- -------- ----- ----- ----- ----- ----- ---------- 4976 1 Stretch 1 2 1.16666 4977 2 Stretch 1 3 1.07976 4978 3 Bend 2 1 3 152.27265 4979 4980 4981& Point Energy svalue stotal 4982& ------- ------------ -------- -------- 4983& 14 -92.62052696 0.09996 1.49891 4984 4985 4986 ----------- 4987 GS Step 15 4988 ----------- 4989 4990 NWChem DFT Module 4991 ----------------- 4992 4993 4994 mep test 4995 4996 4997 4998 Caching 1-el integrals 4999 Time after variat. SCF: 29.9 5000 Time prior to 1st pass: 29.9 5001 5002 5003 Total DFT energy = -92.623248694772 5004 One electron energy = -172.192229923133 5005 Coulomb energy = 67.641079112771 5006 Exchange-Corr. energy = -11.710633884302 5007 Nuclear repulsion energy = 23.638535999891 5008 5009 Numeric. integr. density = 13.999999974625 5010 5011 Total iterative time = 0.3s 5012 5013 5014 5015 5016 DFT ENERGY GRADIENTS 5017 5018 atom coordinates gradient 5019 x y z x y z 5020 1 C -0.462610 0.429303 -0.000000 -0.016100 -0.010761 -0.000000 5021 2 N 1.236091 -0.979031 0.000000 0.005602 0.008030 0.000000 5022 3 H -1.450355 2.223228 -0.000000 0.010498 0.002730 0.000000 5023 5024 5025 5026 mep test 5027 5028 5029 maximum gradient threshold (gmax) = 0.000450 5030 rms gradient threshold (grms) = 0.000300 5031 maximum cartesian step threshold (xmax) = 0.001800 5032 rms cartesian step threshold (xrms) = 0.001200 5033 energy precision (eprec) = 5.0D-06 5034 maximum number of steps (nptopt) = 20 5035 initial hessian option (inhess) = 0 5036 hessian update option (modupd) = 1 5037 5038 5039 ------------------- 5040 Energy Minimization 5041 ------------------- 5042 5043 5044 Using old Hessian from previous optimization 5045 5046 -------- 5047 Step 0 5048 -------- 5049 5050@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5051@ ---- ---------------- -------- -------- -------- -------- -------- -------- 5052@ 0 -92.62324869 0.0D+00 0.00330 0.00179 0.00000 0.00000 30.4 5053 ok ok 5054 5055lambda for step: 0.476 5056step magnitude : 0.244E-02 5057 5058 NWChem DFT Module 5059 ----------------- 5060 5061 5062 mep test 5063 5064 5065 5066 Caching 1-el integrals 5067 Time after variat. SCF: 30.5 5068 Time prior to 1st pass: 30.5 5069 5070 5071 Total DFT energy = -92.623255964689 5072 One electron energy = -172.213445435890 5073 Coulomb energy = 67.651984020441 5074 Exchange-Corr. energy = -11.711527183937 5075 Nuclear repulsion energy = 23.649732634696 5076 5077 Numeric. integr. density = 13.999999972082 5078 5079 Total iterative time = 0.3s 5080 5081 5082 5083 5084 DFT ENERGY GRADIENTS 5085 5086 atom coordinates gradient 5087 x y z x y z 5088 1 C -0.462446 0.430275 -0.000000 -0.015965 -0.010394 0.000000 5089 2 N 1.235104 -0.978321 0.000000 0.004974 0.008545 -0.000000 5090 3 H -1.449531 2.221546 -0.000000 0.010991 0.001849 0.000000 5091 5092 5093 -------- 5094 Step 1 5095 -------- 5096 5097 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5098 ---- ---------------- -------- -------- -------- -------- -------- -------- 5099@ 1 -92.62325596 -7.3D-06 0.00217 0.00119 0.00081 0.00168 31.0 5100 ok ok 5101 5102lambda for step: 0.480 5103step magnitude : 0.254E-02 5104 5105 NWChem DFT Module 5106 ----------------- 5107 5108 5109 mep test 5110 5111 5112 5113 Caching 1-el integrals 5114 Time after variat. SCF: 31.1 5115 Time prior to 1st pass: 31.1 5116 5117 5118 Total DFT energy = -92.623256932627 5119 One electron energy = -172.270507392219 5120 Coulomb energy = 67.681724338219 5121 Exchange-Corr. energy = -11.713316156485 5122 Nuclear repulsion energy = 23.678842277858 5123 5124 Numeric. integr. density = 13.999999972043 5125 5126 Total iterative time = 0.3s 5127 5128 5129 5130 5131 DFT ENERGY GRADIENTS 5132 5133 atom coordinates gradient 5134 x y z x y z 5135 1 C -0.461260 0.429740 -0.000000 -0.012880 -0.013082 -0.000000 5136 2 N 1.233543 -0.977041 0.000000 0.001936 0.011109 -0.000000 5137 3 H -1.449157 2.220800 -0.000000 0.010944 0.001973 0.000000 5138 5139 5140 -------- 5141 Step 2 5142 -------- 5143 5144 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5145 ---- ---------------- -------- -------- -------- -------- -------- -------- 5146@ 2 -92.62325693 -9.7D-07 0.00191 0.00115 0.00085 0.00156 31.6 5147 ok ok 5148 5149lambda for step: 0.481 5150step magnitude : 0.114E-02 5151 5152 NWChem DFT Module 5153 ----------------- 5154 5155 5156 mep test 5157 5158 5159 5160 Caching 1-el integrals 5161 Time after variat. SCF: 31.6 5162 Time prior to 1st pass: 31.6 5163 5164 5165 Total DFT energy = -92.623258821846 5166 One electron energy = -172.247723094238 5167 Coulomb energy = 67.669675727410 5168 Exchange-Corr. energy = -11.712679819486 5169 Nuclear repulsion energy = 23.667468364468 5170 5171 Numeric. integr. density = 13.999999971151 5172 5173 Total iterative time = 0.3s 5174 5175 5176 5177 5178 DFT ENERGY GRADIENTS 5179 5180 atom coordinates gradient 5181 x y z x y z 5182 1 C -0.461863 0.430420 -0.000000 -0.014523 -0.011453 0.000000 5183 2 N 1.233990 -0.977446 0.000000 0.003348 0.009913 -0.000000 5184 3 H -1.449001 2.220526 -0.000000 0.011175 0.001540 -0.000000 5185 5186 5187 Convergence reached over gradient and energy 5188 Energy change = 1.889218722794794E-006 5189 Energy precision = 4.999999873689376E-006 5190 Convergence reached over gradient and energy 5191 Energy change = 1.889218722794794E-006 5192 Energy precision = 4.999999873689376E-006 5193 -------- 5194 Step 3 5195 -------- 5196 5197 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5198 ---- ---------------- -------- -------- -------- -------- -------- -------- 5199@ 3 -92.62325882 -1.9D-06 0.00008 0.00004 0.00038 0.00068 32.1 5200 ok ok ok ok 5201 5202 Convergence reached over gradient and energy 5203 Energy change = 1.889218722794794E-006 5204 Energy precision = 4.999999873689376E-006 5205 5206 ---------------------- 5207 Optimization converged 5208 ---------------------- 5209 5210 5211 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5212 ---- ---------------- -------- -------- -------- -------- -------- -------- 5213@ 3 -92.62325882 -1.9D-06 0.00008 0.00004 0.00038 0.00068 32.1 5214 ok ok ok ok 5215 5216 5217 5218 Geometry "geometry" -> "geometry" 5219 --------------------------------- 5220 5221 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5222 5223 No. Tag Charge X Y Z 5224 ---- ---------------- ---------- -------------- -------------- -------------- 5225 1 C 6.0000 -0.24440759 0.22776825 -0.00000000 5226 2 N 7.0000 0.65299970 -0.51724198 0.00000000 5227 3 H 1.0000 -0.76677821 1.17505189 -0.00000000 5228 5229 Atomic Mass 5230 ----------- 5231 5232 C 12.000000 5233 N 14.003070 5234 H 1.007825 5235 5236 5237 Effective nuclear repulsion energy (a.u.) 23.6674683645 5238 5239 Nuclear Dipole moment (a.u.) 5240 ---------------------------- 5241 X Y Z 5242 ---------------- ---------------- ---------------- 5243 4.4177525206 -2.0390757409 -0.0000000000 5244 5245 5246 5247 Z-matrix (autoz) 5248 -------- 5249 5250 Units are Angstrom for bonds and degrees for angles 5251 5252 Type Name I J K L M Value 5253 ----------- -------- ----- ----- ----- ----- ----- ---------- 5254 1 Stretch 1 2 1.16635 5255 2 Stretch 1 3 1.08177 5256 3 Bend 2 1 3 158.57293 5257 5258 5259& Point Energy svalue stotal 5260& ------- ------------ -------- -------- 5261& 15 -92.62325882 0.09994 1.59886 5262 5263 5264 ----------- 5265 GS Step 16 5266 ----------- 5267 5268 NWChem DFT Module 5269 ----------------- 5270 5271 5272 mep test 5273 5274 5275 5276 Caching 1-el integrals 5277 Time after variat. SCF: 32.1 5278 Time prior to 1st pass: 32.1 5279 5280 5281 Total DFT energy = -92.625307786950 5282 One electron energy = -172.150592894879 5283 Coulomb energy = 67.620064024268 5284 Exchange-Corr. energy = -11.709675772726 5285 Nuclear repulsion energy = 23.614896856387 5286 5287 Numeric. integr. density = 13.999999982786 5288 5289 Total iterative time = 0.3s 5290 5291 5292 5293 5294 DFT ENERGY GRADIENTS 5295 5296 atom coordinates gradient 5297 x y z x y z 5298 1 C -0.401498 0.478025 -0.000000 -0.012239 -0.007410 0.000000 5299 2 N 1.220074 -1.018649 0.000000 0.005644 0.004091 -0.000000 5300 3 H -1.495449 2.214124 -0.000000 0.006595 0.003319 -0.000000 5301 5302 5303 5304 mep test 5305 5306 5307 maximum gradient threshold (gmax) = 0.000450 5308 rms gradient threshold (grms) = 0.000300 5309 maximum cartesian step threshold (xmax) = 0.001800 5310 rms cartesian step threshold (xrms) = 0.001200 5311 energy precision (eprec) = 5.0D-06 5312 maximum number of steps (nptopt) = 20 5313 initial hessian option (inhess) = 0 5314 hessian update option (modupd) = 1 5315 5316 5317 ------------------- 5318 Energy Minimization 5319 ------------------- 5320 5321 5322 Using old Hessian from previous optimization 5323 5324 -------- 5325 Step 0 5326 -------- 5327 5328@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5329@ ---- ---------------- -------- -------- -------- -------- -------- -------- 5330@ 0 -92.62530779 0.0D+00 0.00333 0.00183 0.00000 0.00000 32.6 5331 ok ok 5332 5333lambda for step: 0.336 5334step magnitude : 0.250E-02 5335 5336 NWChem DFT Module 5337 ----------------- 5338 5339 5340 mep test 5341 5342 5343 5344 Caching 1-el integrals 5345 Time after variat. SCF: 32.6 5346 Time prior to 1st pass: 32.6 5347 5348 5349 Total DFT energy = -92.625316207298 5350 One electron energy = -172.178862668379 5351 Coulomb energy = 67.634574056383 5352 Exchange-Corr. energy = -11.710751471980 5353 Nuclear repulsion energy = 23.629723876678 5354 5355 Numeric. integr. density = 13.999999977242 5356 5357 Total iterative time = 0.3s 5358 5359 5360 5361 5362 DFT ENERGY GRADIENTS 5363 5364 atom coordinates gradient 5365 x y z x y z 5366 1 C -0.401255 0.478723 -0.000000 -0.011683 -0.007612 -0.000000 5367 2 N 1.218923 -1.017715 0.000000 0.004622 0.005030 0.000000 5368 3 H -1.494541 2.212492 0.000000 0.007061 0.002582 0.000000 5369 5370 5371 -------- 5372 Step 1 5373 -------- 5374 5375 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5376 ---- ---------------- -------- -------- -------- -------- -------- -------- 5377@ 1 -92.62531621 -8.4D-06 0.00187 0.00104 0.00083 0.00163 33.0 5378 ok ok 5379 5380lambda for step: 0.342 5381step magnitude : 0.224E-02 5382 5383 NWChem DFT Module 5384 ----------------- 5385 5386 5387 mep test 5388 5389 5390 5391 Caching 1-el integrals 5392 Time after variat. SCF: 33.1 5393 Time prior to 1st pass: 33.1 5394 5395 5396 Total DFT energy = -92.625318435675 5397 One electron energy = -172.224033814183 5398 Coulomb energy = 67.658050122132 5399 Exchange-Corr. energy = -11.712224403810 5400 Nuclear repulsion energy = 23.652889660186 5401 5402 Numeric. integr. density = 13.999999978328 5403 5404 Total iterative time = 0.5s 5405 5406 5407 5408 5409 DFT ENERGY GRADIENTS 5410 5411 atom coordinates gradient 5412 x y z x y z 5413 1 C -0.400503 0.478519 0.000000 -0.009607 -0.009499 0.000000 5414 2 N 1.217605 -1.016536 -0.000000 0.002445 0.007060 -0.000000 5415 3 H -1.493976 2.211517 -0.000000 0.007162 0.002439 -0.000000 5416 5417 5418 -------- 5419 Step 2 5420 -------- 5421 5422 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5423 ---- ---------------- -------- -------- -------- -------- -------- -------- 5424@ 2 -92.62531844 -2.2D-06 0.00120 0.00066 0.00075 0.00132 33.7 5425 ok ok 5426 5427lambda for step: 0.342 5428step magnitude : 0.121E-02 5429 5430 NWChem DFT Module 5431 ----------------- 5432 5433 5434 mep test 5435 5436 5437 5438 Caching 1-el integrals 5439 Time after variat. SCF: 33.7 5440 Time prior to 1st pass: 33.7 5441 5442 5443 Total DFT energy = -92.625318974864 5444 One electron energy = -172.213149019108 5445 Coulomb energy = 67.652157674154 5446 Exchange-Corr. energy = -11.712003867281 5447 Nuclear repulsion energy = 23.647676237370 5448 5449 Numeric. integr. density = 13.999999974191 5450 5451 Total iterative time = 0.3s 5452 5453 5454 5455 5456 DFT ENERGY GRADIENTS 5457 5458 atom coordinates gradient 5459 x y z x y z 5460 1 C -0.400968 0.479276 -0.000000 -0.010801 -0.008142 -0.000000 5461 2 N 1.217638 -1.016595 0.000000 0.003281 0.006273 0.000000 5462 3 H -1.493543 2.210820 0.000000 0.007520 0.001869 0.000000 5463 5464 5465 Convergence reached over gradient and energy 5466 Energy change = 5.391887043515453E-007 5467 Energy precision = 4.999999873689376E-006 5468 Convergence reached over gradient and energy 5469 Energy change = 5.391887043515453E-007 5470 Energy precision = 4.999999873689376E-006 5471 -------- 5472 Step 3 5473 -------- 5474 5475 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5476 ---- ---------------- -------- -------- -------- -------- -------- -------- 5477@ 3 -92.62531897 -5.4D-07 0.00043 0.00023 0.00040 0.00076 34.2 5478 ok ok ok ok 5479 5480 Convergence reached over gradient and energy 5481 Energy change = 5.391887043515453E-007 5482 Energy precision = 4.999999873689376E-006 5483 5484 ---------------------- 5485 Optimization converged 5486 ---------------------- 5487 5488 5489 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5490 ---- ---------------- -------- -------- -------- -------- -------- -------- 5491@ 3 -92.62531897 -5.4D-07 0.00043 0.00023 0.00040 0.00076 34.2 5492 ok ok ok ok 5493 5494 5495 5496 Geometry "geometry" -> "geometry" 5497 --------------------------------- 5498 5499 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5500 5501 No. Tag Charge X Y Z 5502 ---- ---------------- ---------- -------------- -------------- -------------- 5503 1 C 6.0000 -0.21218329 0.25362170 -0.00000000 5504 2 N 7.0000 0.64434625 -0.53795909 0.00000000 5505 3 H 1.0000 -0.79034906 1.16991555 0.00000000 5506 5507 Atomic Mass 5508 ----------- 5509 5510 C 12.000000 5511 N 14.003070 5512 H 1.007825 5513 5514 5515 Effective nuclear repulsion energy (a.u.) 23.6476762374 5516 5517 Nuclear Dipole moment (a.u.) 5518 ---------------------------- 5519 X Y Z 5520 ---------------- ---------------- ---------------- 5521 4.6241121639 -2.0296939826 0.0000000000 5522 5523 5524 5525 Z-matrix (autoz) 5526 -------- 5527 5528 Units are Angstrom for bonds and degrees for angles 5529 5530 Type Name I J K L M Value 5531 ----------- -------- ----- ----- ----- ----- ----- ---------- 5532 1 Stretch 1 2 1.16629 5533 2 Stretch 1 3 1.08345 5534 3 Bend 2 1 3 164.99448 5535 5536 5537& Point Energy svalue stotal 5538& ------- ------------ -------- -------- 5539& 16 -92.62531897 0.09993 1.69879 5540 5541 5542 ----------- 5543 GS Step 17 5544 ----------- 5545 5546 NWChem DFT Module 5547 ----------------- 5548 5549 5550 mep test 5551 5552 5553 5554 Caching 1-el integrals 5555 Time after variat. SCF: 34.3 5556 Time prior to 1st pass: 34.3 5557 5558 5559 Total DFT energy = -92.626650511176 5560 One electron energy = -172.162081501057 5561 Coulomb energy = 67.626611529298 5562 Exchange-Corr. energy = -11.709933907857 5563 Nuclear repulsion energy = 23.618753368439 5564 5565 Numeric. integr. density = 13.999999979868 5566 5567 Total iterative time = 0.3s 5568 5569 5570 5571 5572 DFT ENERGY GRADIENTS 5573 5574 atom coordinates gradient 5575 x y z x y z 5576 1 C -0.337881 0.526833 0.000000 -0.004414 -0.007391 0.000000 5577 2 N 1.198472 -1.053237 0.000000 0.002243 0.003273 -0.000000 5578 3 H -1.537465 2.199904 0.000000 0.002171 0.004119 -0.000000 5579 5580 5581 5582 mep test 5583 5584 5585 maximum gradient threshold (gmax) = 0.000450 5586 rms gradient threshold (grms) = 0.000300 5587 maximum cartesian step threshold (xmax) = 0.001800 5588 rms cartesian step threshold (xrms) = 0.001200 5589 energy precision (eprec) = 5.0D-06 5590 maximum number of steps (nptopt) = 20 5591 initial hessian option (inhess) = 0 5592 hessian update option (modupd) = 1 5593 5594 5595 ------------------- 5596 Energy Minimization 5597 ------------------- 5598 5599 5600 Using old Hessian from previous optimization 5601 5602 -------- 5603 Step 0 5604 -------- 5605 5606@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5607@ ---- ---------------- -------- -------- -------- -------- -------- -------- 5608@ 0 -92.62665051 0.0D+00 0.00310 0.00165 0.00000 0.00000 34.8 5609 ok ok 5610 5611lambda for step: 0.199 5612step magnitude : 0.854E-02 5613 5614 NWChem DFT Module 5615 ----------------- 5616 5617 5618 mep test 5619 5620 5621 5622 Caching 1-el integrals 5623 Time after variat. SCF: 34.8 5624 Time prior to 1st pass: 34.8 5625 5626 5627 Total DFT energy = -92.626643966110 5628 One electron energy = -172.116430443125 5629 Coulomb energy = 67.601508944119 5630 Exchange-Corr. energy = -11.709387273950 5631 Nuclear repulsion energy = 23.597664806846 5632 5633 Numeric. integr. density = 13.999999968822 5634 5635 Total iterative time = 0.3s 5636 5637 5638 5639 5640 DFT ENERGY GRADIENTS 5641 5642 atom coordinates gradient 5643 x y z x y z 5644 1 C -0.340903 0.531587 -0.000000 -0.011208 0.000662 0.000000 5645 2 N 1.197864 -1.052751 0.000000 0.006337 -0.000998 -0.000000 5646 3 H -1.533835 2.194664 -0.000000 0.004871 0.000336 -0.000000 5647 5648 5649 -------- 5650 Step 1 5651 -------- 5652 5653 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5654 ---- ---------------- -------- -------- -------- -------- -------- -------- 5655@ 1 -92.62664397 6.5D-06 0.00618 0.00355 0.00285 0.00524 35.3 5656 5657 5658lambda for step: 0.191 5659step magnitude : 0.408E-02 5660 5661 NWChem DFT Module 5662 ----------------- 5663 5664 5665 mep test 5666 5667 5668 5669 Caching 1-el integrals 5670 Time after variat. SCF: 35.3 5671 Time prior to 1st pass: 35.3 5672 5673 5674 Total DFT energy = -92.626663385273 5675 One electron energy = -172.168314554788 5676 Coulomb energy = 67.629471298095 5677 Exchange-Corr. energy = -11.710657706719 5678 Nuclear repulsion energy = 23.622837578138 5679 5680 Numeric. integr. density = 13.999999971676 5681 5682 Total iterative time = 0.3s 5683 5684 5685 5686 5687 DFT ENERGY GRADIENTS 5688 5689 atom coordinates gradient 5690 x y z x y z 5691 1 C -0.338860 0.529140 0.000000 -0.006567 -0.004614 -0.000000 5692 2 N 1.197359 -1.052201 -0.000000 0.002991 0.002471 0.000000 5693 3 H -1.535372 2.196560 0.000000 0.003576 0.002143 0.000000 5694 5695 5696 -------- 5697 Step 2 5698 -------- 5699 5700 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5701 ---- ---------------- -------- -------- -------- -------- -------- -------- 5702@ 2 -92.62666339 -1.9D-05 0.00091 0.00053 0.00136 0.00245 35.8 5703 5704 5705lambda for step: 0.194 5706step magnitude : 0.804E-03 5707 5708 NWChem DFT Module 5709 ----------------- 5710 5711 5712 mep test 5713 5714 5715 5716 Caching 1-el integrals 5717 Time after variat. SCF: 35.8 5718 Time prior to 1st pass: 35.8 5719 5720 5721 Total DFT energy = -92.626664105227 5722 One electron energy = -172.180999461298 5723 Coulomb energy = 67.635638667147 5724 Exchange-Corr. energy = -11.711032908318 5725 Nuclear repulsion energy = 23.629729597243 5726 5727 Numeric. integr. density = 13.999999970955 5728 5729 Total iterative time = 0.3s 5730 5731 5732 5733 5734 DFT ENERGY GRADIENTS 5735 5736 atom coordinates gradient 5737 x y z x y z 5738 1 C -0.338732 0.529159 -0.000000 -0.006105 -0.005059 -0.000000 5739 2 N 1.196902 -1.051815 0.000000 0.002435 0.003045 0.000000 5740 3 H -1.535044 2.196156 0.000000 0.003670 0.002014 0.000000 5741 5742 5743 Convergence reached over gradient and energy 5744 Energy change = 7.199533627044730E-007 5745 Energy precision = 4.999999873689376E-006 5746 Convergence reached over gradient and energy 5747 Energy change = 7.199533627044730E-007 5748 Energy precision = 4.999999873689376E-006 5749 -------- 5750 Step 3 5751 -------- 5752 5753 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5754 ---- ---------------- -------- -------- -------- -------- -------- -------- 5755@ 3 -92.62666411 -7.2D-07 0.00026 0.00015 0.00027 0.00046 36.3 5756 ok ok ok ok 5757 5758 Convergence reached over gradient and energy 5759 Energy change = 7.199533627044730E-007 5760 Energy precision = 4.999999873689376E-006 5761 5762 ---------------------- 5763 Optimization converged 5764 ---------------------- 5765 5766 5767 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5768 ---- ---------------- -------- -------- -------- -------- -------- -------- 5769@ 3 -92.62666411 -7.2D-07 0.00026 0.00015 0.00027 0.00046 36.3 5770 ok ok ok ok 5771 5772 5773 5774 Geometry "geometry" -> "geometry" 5775 --------------------------------- 5776 5777 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5778 5779 No. Tag Charge X Y Z 5780 ---- ---------------- ---------- -------------- -------------- -------------- 5781 1 C 6.0000 -0.17924912 0.28001883 -0.00000000 5782 2 N 7.0000 0.63337338 -0.55659651 0.00000000 5783 3 H 1.0000 -0.81231037 1.16215583 0.00000000 5784 5785 Atomic Mass 5786 ----------- 5787 5788 C 12.000000 5789 N 14.003070 5790 H 1.007825 5791 5792 5793 Effective nuclear repulsion energy (a.u.) 23.6297295972 5794 5795 Nuclear Dipole moment (a.u.) 5796 ---------------------------- 5797 X Y Z 5798 ---------------- ---------------- ---------------- 5799 4.8108806809 -1.9915949066 -0.0000000000 5800 5801 5802 5803 Z-matrix (autoz) 5804 -------- 5805 5806 Units are Angstrom for bonds and degrees for angles 5807 5808 Type Name I J K L M Value 5809 ----------- -------- ----- ----- ----- ----- ----- ---------- 5810 1 Stretch 1 2 1.16631 5811 2 Stretch 1 3 1.08579 5812 3 Bend 2 1 3 171.49840 5813 5814 5815& Point Energy svalue stotal 5816& ------- ------------ -------- -------- 5817& 17 -92.62666411 0.09982 1.79861 5818 5819 5820 ----------- 5821 GS Step 18 5822 ----------- 5823 5824 NWChem DFT Module 5825 ----------------- 5826 5827 5828 mep test 5829 5830 5831 5832 Caching 1-el integrals 5833 Time after variat. SCF: 36.3 5834 Time prior to 1st pass: 36.3 5835 5836 5837 Total DFT energy = -92.627261121095 5838 One electron energy = -172.130086341233 5839 Coulomb energy = 67.609680647034 5840 Exchange-Corr. energy = -11.709397778065 5841 Nuclear repulsion energy = 23.602542351169 5842 5843 Numeric. integr. density = 14.000000021991 5844 5845 Total iterative time = 0.3s 5846 5847 5848 5849 5850 DFT ENERGY GRADIENTS 5851 5852 atom coordinates gradient 5853 x y z x y z 5854 1 C -0.276290 0.580902 -0.000000 -0.002450 0.000011 0.000000 5855 2 N 1.171996 -1.082963 0.000000 0.002217 -0.001214 -0.000000 5856 3 H -1.572579 2.175561 0.000000 0.000232 0.001204 -0.000000 5857 5858 5859 5860 mep test 5861 5862 5863 maximum gradient threshold (gmax) = 0.000450 5864 rms gradient threshold (grms) = 0.000300 5865 maximum cartesian step threshold (xmax) = 0.001800 5866 rms cartesian step threshold (xrms) = 0.001200 5867 energy precision (eprec) = 5.0D-06 5868 maximum number of steps (nptopt) = 20 5869 initial hessian option (inhess) = 0 5870 hessian update option (modupd) = 1 5871 5872 5873 ------------------- 5874 Energy Minimization 5875 ------------------- 5876 5877 5878 Using old Hessian from previous optimization 5879 5880 -------- 5881 Step 0 5882 -------- 5883 5884@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5885@ ---- ---------------- -------- -------- -------- -------- -------- -------- 5886@ 0 -92.62726112 0.0D+00 0.00185 0.00104 0.00000 0.00000 36.8 5887 ok ok 5888 5889lambda for step: 0.417E-01 5890step magnitude : 0.158E-02 5891 5892 NWChem DFT Module 5893 ----------------- 5894 5895 5896 mep test 5897 5898 5899 5900 Caching 1-el integrals 5901 Time after variat. SCF: 36.9 5902 Time prior to 1st pass: 36.9 5903 5904 5905 Total DFT energy = -92.627263104590 5906 One electron energy = -172.166156213084 5907 Coulomb energy = 67.628501741303 5908 Exchange-Corr. energy = -11.710495723930 5909 Nuclear repulsion energy = 23.620887091120 5910 5911 Numeric. integr. density = 14.000000022018 5912 5913 Total iterative time = 0.3s 5914 5915 5916 5917 5918 DFT ENERGY GRADIENTS 5919 5920 atom coordinates gradient 5921 x y z x y z 5922 1 C -0.275652 0.580267 0.000000 -0.000585 -0.002142 0.000000 5923 2 N 1.171159 -1.082041 -0.000000 0.000504 0.000755 -0.000000 5924 3 H -1.572381 2.175274 -0.000000 0.000082 0.001387 -0.000000 5925 5926 5927 -------- 5928 Step 1 5929 -------- 5930 5931 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5932 ---- ---------------- -------- -------- -------- -------- -------- -------- 5933@ 1 -92.62726310 -2.0D-06 0.00107 0.00059 0.00053 0.00092 37.3 5934 ok ok 5935 5936lambda for step: 0.430E-01 5937step magnitude : 0.386E-02 5938 5939 NWChem DFT Module 5940 ----------------- 5941 5942 5943 mep test 5944 5945 5946 5947 Caching 1-el integrals 5948 Time after variat. SCF: 37.3 5949 Time prior to 1st pass: 37.3 5950 5951 5952 Total DFT energy = -92.627264099097 5953 One electron energy = -172.182066543232 5954 Coulomb energy = 67.636399206436 5955 Exchange-Corr. energy = -11.711367004154 5956 Nuclear repulsion energy = 23.629770241853 5957 5958 Numeric. integr. density = 13.999999969552 5959 5960 Total iterative time = 0.3s 5961 5962 5963 5964 5965 DFT ENERGY GRADIENTS 5966 5967 atom coordinates gradient 5968 x y z x y z 5969 1 C -0.276516 0.581569 -0.000000 -0.001720 -0.000734 0.000000 5970 2 N 1.170070 -1.080880 0.000000 0.000511 0.000738 -0.000000 5971 3 H -1.570427 2.172811 0.000000 0.001209 -0.000004 -0.000000 5972 5973 5974 -------- 5975 Step 2 5976 -------- 5977 5978 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5979 ---- ---------------- -------- -------- -------- -------- -------- -------- 5980@ 2 -92.62726410 -9.9D-07 0.00058 0.00032 0.00129 0.00246 37.8 5981 5982 5983lambda for step: 0.443E-01 5984step magnitude : 0.156E-02 5985 5986 NWChem DFT Module 5987 ----------------- 5988 5989 5990 mep test 5991 5992 5993 5994 Caching 1-el integrals 5995 Time after variat. SCF: 37.8 5996 Time prior to 1st pass: 37.8 5997 5998 5999 Total DFT energy = -92.627264817265 6000 One electron energy = -172.173325978105 6001 Coulomb energy = 67.631925140999 6002 Exchange-Corr. energy = -11.710938066803 6003 Nuclear repulsion energy = 23.625074086643 6004 6005 Numeric. integr. density = 14.000000022738 6006 6007 Total iterative time = 0.3s 6008 6009 6010 6011 6012 DFT ENERGY GRADIENTS 6013 6014 atom coordinates gradient 6015 x y z x y z 6016 1 C -0.276191 0.581114 0.000000 -0.001386 -0.001156 0.000000 6017 2 N 1.170558 -1.081397 -0.000000 0.000617 0.000618 -0.000000 6018 3 H -1.571240 2.173783 -0.000000 0.000769 0.000537 -0.000000 6019 6020 6021 Convergence reached over gradient and energy 6022 Energy change = 7.181682093460040E-007 6023 Energy precision = 4.999999873689376E-006 6024 -------- 6025 Step 3 6026 Convergence reached over gradient and energy 6027 Energy change = 7.181682093460040E-007 6028 Energy precision = 4.999999873689376E-006 6029 -------- 6030 6031 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 6032 ---- ---------------- -------- -------- -------- -------- -------- -------- 6033@ 3 -92.62726482 -7.2D-07 0.00000 0.00000 0.00052 0.00097 38.4 6034 ok ok ok ok 6035 6036 Convergence reached over gradient and energy 6037 Energy change = 7.181682093460040E-007 6038 Energy precision = 4.999999873689376E-006 6039 6040 ---------------------- 6041 Optimization converged 6042 ---------------------- 6043 6044 6045 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 6046 ---- ---------------- -------- -------- -------- -------- -------- -------- 6047@ 3 -92.62726482 -7.2D-07 0.00000 0.00000 0.00052 0.00097 38.4 6048 ok ok ok ok 6049 6050 6051 6052 Geometry "geometry" -> "geometry" 6053 --------------------------------- 6054 6055 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6056 6057 No. Tag Charge X Y Z 6058 ---- ---------------- ---------- -------------- -------------- -------------- 6059 1 C 6.0000 -0.14615413 0.30751228 0.00000000 6060 2 N 7.0000 0.61943243 -0.57225067 -0.00000000 6061 3 H 1.0000 -0.83146440 1.15031654 -0.00000000 6062 6063 Atomic Mass 6064 ----------- 6065 6066 C 12.000000 6067 N 14.003070 6068 H 1.007825 6069 6070 6071 Effective nuclear repulsion energy (a.u.) 23.6250740866 6072 6073 Nuclear Dipole moment (a.u.) 6074 ---------------------------- 6075 X Y Z 6076 ---------------- ---------------- ---------------- 6077 4.9655154203 -1.9093119616 0.0000000000 6078 6079 6080 6081 Z-matrix (autoz) 6082 -------- 6083 6084 Units are Angstrom for bonds and degrees for angles 6085 6086 Type Name I J K L M Value 6087 ----------- -------- ----- ----- ----- ----- ----- ---------- 6088 1 Stretch 1 2 1.16624 6089 2 Stretch 1 3 1.08626 6090 3 Bend 2 1 3 178.08521 6091 6092 6093& Point Energy svalue stotal 6094& ------- ------------ -------- -------- 6095& 18 -92.62726482 0.09997 1.89857 6096 6097 6098 ----------- 6099 GS Step 19 6100 ----------- 6101 6102 NWChem DFT Module 6103 ----------------- 6104 6105 6106 mep test 6107 6108 6109 6110 Caching 1-el integrals 6111 Time after variat. SCF: 38.5 6112 Time prior to 1st pass: 38.5 6113 6114 6115 Total DFT energy = -92.627089899934 6116 One electron energy = -172.079924715265 6117 Coulomb energy = 67.584041169370 6118 Exchange-Corr. energy = -11.707518934557 6119 Nuclear repulsion energy = 23.576312580518 6120 6121 Numeric. integr. density = 14.000000036229 6122 6123 Total iterative time = 0.3s 6124 6125 6126 6127 6128 DFT ENERGY GRADIENTS 6129 6130 atom coordinates gradient 6131 x y z x y z 6132 1 C -0.213575 0.633322 -0.000000 0.001658 0.005248 -0.000000 6133 2 N 1.142685 -1.109338 0.000000 0.001392 -0.005223 0.000000 6134 3 H -1.605983 2.149516 0.000000 -0.003050 -0.000025 0.000000 6135 6136 Rejecting the proposed Point 6137 6138 NWChem DFT Module 6139 ----------------- 6140 6141 6142 mep test 6143 6144 6145 6146 Caching 1-el integrals 6147 Time after variat. SCF: 39.0 6148 Time prior to 1st pass: 39.0 6149 6150 6151 Total DFT energy = -92.627278555450 6152 One electron energy = -172.142597796846 6153 Coulomb energy = 67.615990678006 6154 Exchange-Corr. energy = -11.709800519587 6155 Nuclear repulsion energy = 23.609129082977 6156 6157 Numeric. integr. density = 14.000000018918 6158 6159 Total iterative time = 0.3s 6160 6161 6162 6163 6164 DFT ENERGY GRADIENTS 6165 6166 atom coordinates gradient 6167 x y z x y z 6168 1 C -0.244883 0.607218 -0.000000 0.000427 0.001552 0.000000 6169 2 N 1.156621 -1.095368 0.000000 0.000518 -0.001616 -0.000000 6170 3 H -1.588612 2.161650 0.000000 -0.000945 0.000064 -0.000000 6171 6172 6173 6174 mep test 6175 6176 6177 maximum gradient threshold (gmax) = 0.000450 6178 rms gradient threshold (grms) = 0.000300 6179 maximum cartesian step threshold (xmax) = 0.001800 6180 rms cartesian step threshold (xrms) = 0.001200 6181 energy precision (eprec) = 5.0D-06 6182 maximum number of steps (nptopt) = 20 6183 initial hessian option (inhess) = 0 6184 hessian update option (modupd) = 1 6185 6186 6187 ------------------- 6188 Energy Minimization 6189 ------------------- 6190 6191 6192 Using old Hessian from previous optimization 6193 6194 -------- 6195 Step 0 6196 -------- 6197 6198@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 6199@ ---- ---------------- -------- -------- -------- -------- -------- -------- 6200@ 0 -92.62727856 0.0D+00 0.00114 0.00062 0.00000 0.00000 39.5 6201 ok ok 6202 6203lambda for step: -0.663E-01 6204step magnitude : 0.110E-02 6205 6206 NWChem DFT Module 6207 ----------------- 6208 6209 6210 mep test 6211 6212 6213 6214 Caching 1-el integrals 6215 Time after variat. SCF: 39.6 6216 Time prior to 1st pass: 39.6 6217 6218 6219 Total DFT energy = -92.627279353330 6220 One electron energy = -172.167670590972 6221 Coulomb energy = 67.629218601019 6222 Exchange-Corr. energy = -11.710597090041 6223 Nuclear repulsion energy = 23.621769726663 6224 6225 Numeric. integr. density = 14.000000015954 6226 6227 Total iterative time = 0.3s 6228 6229 6230 6231 6232 DFT ENERGY GRADIENTS 6233 6234 atom coordinates gradient 6235 x y z x y z 6236 1 C -0.244510 0.606795 -0.000000 0.001626 0.000107 -0.000000 6237 2 N 1.156049 -1.094692 0.000000 -0.000605 -0.000255 0.000000 6238 3 H -1.588412 2.161397 0.000000 -0.001020 0.000148 0.000000 6239 6240 6241 -------- 6242 Step 1 6243 -------- 6244 6245 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 6246 ---- ---------------- -------- -------- -------- -------- -------- -------- 6247@ 1 -92.62727935 -8.0D-07 0.00073 0.00040 0.00037 0.00068 40.0 6248 ok ok 6249 6250lambda for step: -0.656E-01 6251step magnitude : 0.394E-02 6252 6253 NWChem DFT Module 6254 ----------------- 6255 6256 6257 mep test 6258 6259 6260 6261 Caching 1-el integrals 6262 Time after variat. SCF: 40.1 6263 Time prior to 1st pass: 40.1 6264 6265 6266 Total DFT energy = -92.627278954130 6267 One electron energy = -172.185004877952 6268 Coulomb energy = 67.637862575215 6269 Exchange-Corr. energy = -11.711520835218 6270 Nuclear repulsion energy = 23.631384183825 6271 6272 Numeric. integr. density = 13.999999962365 6273 6274 Total iterative time = 0.3s 6275 6276 6277 6278 6279 DFT ENERGY GRADIENTS 6280 6281 atom coordinates gradient 6282 x y z x y z 6283 1 C -0.245629 0.607884 -0.000000 0.000469 0.001431 -0.000000 6284 2 N 1.155026 -1.093384 0.000000 -0.000641 -0.000204 0.000000 6285 3 H -1.586270 2.159000 0.000000 0.000173 -0.001227 0.000000 6286 6287 6288 -------- 6289 Step 2 6290 -------- 6291 6292 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 6293 ---- ---------------- -------- -------- -------- -------- -------- -------- 6294@ 2 -92.62727895 4.0D-07 0.00063 0.00039 0.00131 0.00240 40.5 6295 6296 6297lambda for step: -0.640E-01 6298step magnitude : 0.224E-02 6299 6300 NWChem DFT Module 6301 ----------------- 6302 6303 6304 mep test 6305 6306 6307 6308 Caching 1-el integrals 6309 Time after variat. SCF: 40.6 6310 Time prior to 1st pass: 40.6 6311 6312 6313 Total DFT energy = -92.627280150606 6314 One electron energy = -172.172696673023 6315 Coulomb energy = 67.631594291482 6316 Exchange-Corr. energy = -11.710915613989 6317 Nuclear repulsion energy = 23.624737844925 6318 6319 Numeric. integr. density = 14.000000017010 6320 6321 Total iterative time = 0.5s 6322 6323 6324 6325 6326 DFT ENERGY GRADIENTS 6327 6328 atom coordinates gradient 6329 x y z x y z 6330 1 C -0.244994 0.607364 -0.000000 0.000996 0.000842 -0.000000 6331 2 N 1.155635 -1.094195 0.000000 -0.000509 -0.000373 0.000000 6332 3 H -1.587515 2.160331 0.000000 -0.000488 -0.000469 0.000000 6333 6334 6335 Convergence reached over gradient and energy 6336 Energy change = 1.196475736264802E-006 6337 Energy precision = 4.999999873689376E-006 6338 Convergence reached over gradient and energy 6339 Energy change = 1.196475736264802E-006 6340 Energy precision = 4.999999873689376E-006 6341 -------- 6342 Step 3 6343 -------- 6344 6345 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 6346 ---- ---------------- -------- -------- -------- -------- -------- -------- 6347@ 3 -92.62728015 -1.2D-06 0.00000 0.00000 0.00075 0.00133 41.2 6348 ok ok ok ok 6349 6350 Convergence reached over gradient and energy 6351 Energy change = 1.196475736264802E-006 6352 Energy precision = 4.999999873689376E-006 6353 6354 ---------------------- 6355 Optimization converged 6356 ---------------------- 6357 6358 6359 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 6360 ---- ---------------- -------- -------- -------- -------- -------- -------- 6361@ 3 -92.62728015 -1.2D-06 0.00000 0.00000 0.00075 0.00133 41.2 6362 ok ok ok ok 6363 6364 6365 6366 Geometry "geometry" -> "geometry" 6367 --------------------------------- 6368 6369 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6370 6371 No. Tag Charge X Y Z 6372 ---- ---------------- ---------- -------------- -------------- -------------- 6373 1 C 6.0000 -0.12964515 0.32140340 -0.00000000 6374 2 N 7.0000 0.61153594 -0.57902305 0.00000000 6375 3 H 1.0000 -0.84007690 1.14319781 0.00000000 6376 6377 Atomic Mass 6378 ----------- 6379 6380 C 12.000000 6381 N 14.003070 6382 H 1.007825 6383 6384 6385 Effective nuclear repulsion energy (a.u.) 23.6247378449 6386 6387 Nuclear Dipole moment (a.u.) 6388 ---------------------------- 6389 X Y Z 6390 ---------------- ---------------- ---------------- 6391 5.0319695618 -1.8548476406 -0.0000000000 6392 6393 6394 6395 Z-matrix (autoz) 6396 -------- 6397 6398 Units are Angstrom for bonds and degrees for angles 6399 6400 Type Name I J K L M Value 6401 ----------- -------- ----- ----- ----- ----- ----- ---------- 6402 1 Stretch 1 2 1.16624 6403 2 Stretch 1 3 1.08631 6404 3 Bend 2 1 3 178.61628 6405 6406 Rejecting the optimized Point 6407 6408 NWChem DFT Module 6409 ----------------- 6410 6411 6412 mep test 6413 6414 6415 6416 Caching 1-el integrals 6417 Time after variat. SCF: 41.3 6418 Time prior to 1st pass: 41.3 6419 6420 6421 Total DFT energy = -92.627296105989 6422 One electron energy = -172.162252622555 6423 Coulomb energy = 67.626283112599 6424 Exchange-Corr. energy = -11.710546256911 6425 Nuclear repulsion energy = 23.619219660879 6426 6427 Numeric. integr. density = 14.000000014776 6428 6429 Total iterative time = 0.3s 6430 6431 6432 6433 6434 DFT ENERGY GRADIENTS 6435 6436 atom coordinates gradient 6437 x y z x y z 6438 1 C -0.260537 0.594166 -0.000000 -0.000397 0.000079 0.000000 6439 2 N 1.163589 -1.088382 0.000000 0.000437 -0.000330 -0.000000 6440 3 H -1.579926 2.167716 -0.000000 -0.000041 0.000251 -0.000000 6441 6442 6443 6444 mep test 6445 6446 6447 maximum gradient threshold (gmax) = 0.000450 6448 rms gradient threshold (grms) = 0.000300 6449 maximum cartesian step threshold (xmax) = 0.001800 6450 rms cartesian step threshold (xrms) = 0.001200 6451 energy precision (eprec) = 5.0D-06 6452 maximum number of steps (nptopt) = 20 6453 initial hessian option (inhess) = 0 6454 hessian update option (modupd) = 1 6455 6456 6457 ------------------- 6458 Energy Minimization 6459 ------------------- 6460 6461 6462 Using old Hessian from previous optimization 6463 6464 -------- 6465 Step 0 6466 -------- 6467 6468@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 6469@ ---- ---------------- -------- -------- -------- -------- -------- -------- 6470@ 0 -92.62729611 0.0D+00 0.00041 0.00022 0.00000 0.00000 41.7 6471 ok ok ok ok 6472 6473 6474 ---------------------- 6475 Optimization converged 6476 ---------------------- 6477 6478 6479@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 6480@ ---- ---------------- -------- -------- -------- -------- -------- -------- 6481@ 0 -92.62729611 0.0D+00 0.00041 0.00022 0.00000 0.00000 41.7 6482 ok ok ok ok 6483 6484 6485 6486 Geometry "geometry" -> "geometry" 6487 --------------------------------- 6488 6489 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6490 6491 No. Tag Charge X Y Z 6492 ---- ---------------- ---------- -------------- -------------- -------------- 6493 1 C 6.0000 -0.13787040 0.31441909 -0.00000000 6494 2 N 7.0000 0.61574507 -0.57594711 0.00000000 6495 3 H 1.0000 -0.83606078 1.14710618 -0.00000000 6496 6497 Atomic Mass 6498 ----------- 6499 6500 C 12.000000 6501 N 14.003070 6502 H 1.007825 6503 6504 6505 Effective nuclear repulsion energy (a.u.) 23.6192196609 6506 6507 Nuclear Dipole moment (a.u.) 6508 ---------------------------- 6509 X Y Z 6510 ---------------- ---------------- ---------------- 6511 5.0019768289 -1.8859636459 0.0000000000 6512 6513 6514 6515 Z-matrix (autoz) 6516 -------- 6517 6518 Units are Angstrom for bonds and degrees for angles 6519 6520 Type Name I J K L M Value 6521 ----------- -------- ----- ----- ----- ----- ----- ---------- 6522 1 Stretch 1 2 1.16649 6523 2 Stretch 1 3 1.08666 6524 3 Bend 2 1 3 179.73418 6525 6526 6527& Point Energy svalue stotal 6528& ------- ------------ -------- -------- 6529& 19 -92.62729611 0.02208 1.92065 6530 6531 6532 ----------- 6533 GS Step 20 6534 ----------- 6535 6536 NWChem DFT Module 6537 ----------------- 6538 6539 6540 mep test 6541 6542 6543 6544 Caching 1-el integrals 6545 Time after variat. SCF: 41.7 6546 Time prior to 1st pass: 41.7 6547 6548 6549 Total DFT energy = -92.626768606233 6550 One electron energy = -172.673571300420 6551 Coulomb energy = 67.892749902686 6552 Exchange-Corr. energy = -11.726520062843 6553 Nuclear repulsion energy = 23.880572854344 6554 6555 Numeric. integr. density = 13.999999958897 6556 6557 Total iterative time = 0.3s 6558 6559 6560 6561 6562 DFT ENERGY GRADIENTS 6563 6564 atom coordinates gradient 6565 x y z x y z 6566 1 C -0.246892 0.591441 0.000000 0.025255 -0.029506 0.000000 6567 2 N 1.148541 -1.077038 -0.000000 -0.023840 0.028181 -0.000000 6568 3 H -1.578523 2.159098 -0.000000 -0.001414 0.001325 -0.000000 6569 6570 Rejecting the proposed Point 6571 6572 NWChem DFT Module 6573 ----------------- 6574 6575 6576 mep test 6577 6578 6579 6580 Caching 1-el integrals 6581 Time after variat. SCF: 42.3 6582 Time prior to 1st pass: 42.3 6583 6584 6585 Total DFT energy = -92.627170855313 6586 One electron energy = -172.416679439301 6587 Coulomb energy = 67.758860606249 6588 Exchange-Corr. energy = -11.718474139890 6589 Nuclear repulsion energy = 23.749122117629 6590 6591 Numeric. integr. density = 13.999999959431 6592 6593 Total iterative time = 0.3s 6594 6595 6596 6597 6598 DFT ENERGY GRADIENTS 6599 6600 atom coordinates gradient 6601 x y z x y z 6602 1 C -0.253715 0.592803 0.000000 0.012171 -0.014335 -0.000000 6603 2 N 1.156065 -1.082710 -0.000000 -0.011449 0.013545 0.000000 6604 3 H -1.579224 2.163407 -0.000000 -0.000722 0.000790 0.000000 6605 6606 Rejecting the proposed Point 6607 6608 NWChem DFT Module 6609 ----------------- 6610 6611 6612 mep test 6613 6614 6615 6616 Caching 1-el integrals 6617 Time after variat. SCF: 42.8 6618 Time prior to 1st pass: 42.8 6619 6620 6621 Total DFT energy = -92.627267309653 6622 One electron energy = -172.289129119129 6623 Coulomb energy = 67.692374975656 6624 Exchange-Corr. energy = -11.714492063864 6625 Nuclear repulsion energy = 23.683978897684 6626 6627 Numeric. integr. density = 13.999999960174 6628 6629 Total iterative time = 0.5s 6630 6631 6632 6633 6634 DFT ENERGY GRADIENTS 6635 6636 atom coordinates gradient 6637 x y z x y z 6638 1 C -0.257126 0.593485 0.000000 0.005823 -0.007035 -0.000000 6639 2 N 1.159827 -1.085546 -0.000000 -0.005443 0.006514 0.000000 6640 3 H -1.579575 2.165562 -0.000000 -0.000380 0.000521 0.000000 6641 6642 Rejecting the proposed Point 6643 6644 NWChem DFT Module 6645 ----------------- 6646 6647 6648 mep test 6649 6650 6651 6652 Caching 1-el integrals 6653 Time after variat. SCF: 43.5 6654 Time prior to 1st pass: 43.5 6655 6656 6657 Total DFT energy = -92.627290060638 6658 One electron energy = -172.225475431263 6659 Coulomb energy = 67.659133052235 6660 Exchange-Corr. energy = -11.712499154568 6661 Nuclear repulsion energy = 23.651551472958 6662 6663 Numeric. integr. density = 13.999999963456 6664 6665 Total iterative time = 0.3s 6666 6667 6668 6669 6670 DFT ENERGY GRADIENTS 6671 6672 atom coordinates gradient 6673 x y z x y z 6674 1 C -0.258832 0.593825 0.000000 0.002697 -0.003454 0.000000 6675 2 N 1.161708 -1.086964 -0.000000 -0.002487 0.003069 -0.000000 6676 3 H -1.579750 2.166639 -0.000000 -0.000210 0.000385 -0.000000 6677 6678 Rejecting the proposed Point 6679 6680 NWChem DFT Module 6681 ----------------- 6682 6683 6684 mep test 6685 6686 6687 6688 Caching 1-el integrals 6689 Time after variat. SCF: 44.0 6690 Time prior to 1st pass: 44.0 6691 6692 6693 Total DFT energy = -92.627294166996 6694 One electron energy = -172.202704367609 6695 Coulomb energy = 67.647305372368 6696 Exchange-Corr. energy = -11.711796197729 6697 Nuclear repulsion energy = 23.639901025973 6698 6699 Numeric. integr. density = 14.000000014883 6700 6701 Total iterative time = 0.3s 6702 6703 6704 6705 6706 DFT ENERGY GRADIENTS 6707 6708 atom coordinates gradient 6709 x y z x y z 6710 1 C -0.259446 0.593948 0.000000 0.001579 -0.002177 0.000000 6711 2 N 1.162386 -1.087475 -0.000000 -0.001431 0.001840 -0.000000 6712 3 H -1.579814 2.167027 -0.000000 -0.000149 0.000337 -0.000000 6713 6714 Rejecting the proposed Point 6715 6716 ---------------------- 6717 IRC Optimization converged 6718 ---------------------- 6719 6720 6721 6722 Geometry "geometry" -> "geometry" 6723 --------------------------------- 6724 6725 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6726 6727 No. Tag Charge X Y Z 6728 ---- ---------------- ---------- -------------- -------------- -------------- 6729 1 C 6.0000 -0.13729273 0.31430372 0.00000000 6730 2 N 7.0000 0.61510802 -0.57546688 -0.00000000 6731 3 H 1.0000 -0.83600140 1.14674132 -0.00000000 6732 6733 Atomic Mass 6734 ----------- 6735 6736 C 12.000000 6737 N 14.003070 6738 H 1.007825 6739 6740 6741 Effective nuclear repulsion energy (a.u.) 23.6192196609 6742 6743 Nuclear Dipole moment (a.u.) 6744 ---------------------------- 6745 X Y Z 6746 ---------------- ---------------- ---------------- 6747 5.0019768289 -1.8859636459 0.0000000000 6748 6749 6750 6751 Z-matrix (autoz) 6752 -------- 6753 6754 Units are Angstrom for bonds and degrees for angles 6755 6756 Type Name I J K L M Value 6757 ----------- -------- ----- ----- ----- ----- ----- ---------- 6758 1 Stretch 1 2 1.16525 6759 2 Stretch 1 3 1.08681 6760 3 Bend 2 1 3 179.79024 6761 6762 6763 Task times cpu: 37.1s wall: 41.8s 6764 6765 6766 NWChem Input Module 6767 ------------------- 6768 6769 6770 Summary of allocated global arrays 6771----------------------------------- 6772 No active global arrays 6773 6774 6775 6776 GA Statistics for process 0 6777 ------------------------------ 6778 6779 create destroy get put acc scatter gather read&inc 6780calls: 9609 9609 5.62e+05 2.22e+04 9.07e+04 227 0 2.49e+04 6781number of processes/call -6.71e+12 -1.85e+13 1.09e+13 0.00e+00 0.00e+00 6782bytes total: 2.51e+08 5.11e+07 1.09e+08 0.00e+00 0.00e+00 1.99e+05 6783bytes remote: 5.66e+06 1.23e+06 1.81e+07 -1.40e+03 0.00e+00 0.00e+00 6784Max memory consumed for GA by this process: 349936 bytes 6785 6786MA_summarize_allocated_blocks: starting scan ... 6787MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 6788MA usage statistics: 6789 6790 allocation statistics: 6791 heap stack 6792 ---- ----- 6793 current number of blocks 0 0 6794 maximum number of blocks 25 51 6795 current total bytes 0 0 6796 maximum total bytes 668974320 70529560 6797 maximum total K-bytes 668975 70530 6798 maximum total M-bytes 669 71 6799 6800 6801 CITATION 6802 -------- 6803 Please cite the following reference when publishing 6804 results obtained with NWChem: 6805 6806 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 6807 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 6808 E. Apra, T.L. Windus, W.A. de Jong 6809 "NWChem: a comprehensive and scalable open-source 6810 solution for large scale molecular simulations" 6811 Comput. Phys. Commun. 181, 1477 (2010) 6812 doi:10.1016/j.cpc.2010.04.018 6813 6814 AUTHORS 6815 ------- 6816 E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, 6817 T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, 6818 A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, 6819 K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, 6820 O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 6821 Eric Hermes, L. Janssen, J. E. Moore, J. C. Becca, V. Konjkov, 6822 D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, 6823 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 6824 P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, 6825 M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, 6826 M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 6827 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 6828 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, 6829 J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, 6830 P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, 6831 D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, 6832 J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 6833 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, 6834 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. 6835 6836 Total times cpu: 39.5s wall: 44.5s 6837