1 argument 1 = tddft_h2o_uhf.nw 2 3 4 5============================== echo of input deck ============================== 6# This tests CIS, TDHF, TDDFT functionality at once 7# by using a hybrid LDA, GGA, HF functional for 8# spin restricted reference with symmetry on. 9 10start tddft_h2o 11 12echo 13 14title "TDDFT H2O B3LYP/6-31G** QA TEST" 15 16geometry 17O 0.00000000 0.00000000 0.12982363 18H 0.75933475 0.00000000 -0.46621158 19H -0.75933475 0.00000000 -0.46621158 20end 21 22basis 23O library 6-31G** 24H library 6-31G** 25end 26 27dft 28xc b3lyp 29odft 30end 31 32tddft 33 nroots 10 34end 35 36task tddft energy 37================================================================================ 38 39 40 41 42 43 44 Northwest Computational Chemistry Package (NWChem) 6.5 45 ------------------------------------------------------ 46 47 48 Environmental Molecular Sciences Laboratory 49 Pacific Northwest National Laboratory 50 Richland, WA 99352 51 52 Copyright (c) 1994-2014 53 Pacific Northwest National Laboratory 54 Battelle Memorial Institute 55 56 NWChem is an open-source computational chemistry package 57 distributed under the terms of the 58 Educational Community License (ECL) 2.0 59 A copy of the license is included with this distribution 60 in the LICENSE.TXT file 61 62 ACKNOWLEDGMENT 63 -------------- 64 65 This software and its documentation were developed at the 66 EMSL at Pacific Northwest National Laboratory, a multiprogram 67 national laboratory, operated for the U.S. Department of Energy 68 by Battelle under Contract Number DE-AC05-76RL01830. Support 69 for this work was provided by the Department of Energy Office 70 of Biological and Environmental Research, Office of Basic 71 Energy Sciences, and the Office of Advanced Scientific Computing. 72 73 74 Job information 75 --------------- 76 77 hostname = orion 78 program = ../../../bin/LINUX64/nwchem 79 date = Tue Sep 2 15:35:31 2014 80 81 compiled = Sat_Aug_30_06:49:11_2014 82 source = /home/niri/nwchem/nwchem-6.5 83 nwchem branch = 6.5 84 nwchem revision = 26025 85 ga revision = 10501 86 input = tddft_h2o_uhf.nw 87 prefix = tddft_h2o. 88 data base = ./tddft_h2o.db 89 status = startup 90 nproc = 4 91 time left = -1s 92 93 94 95 Memory information 96 ------------------ 97 98 heap = 13107196 doubles = 100.0 Mbytes 99 stack = 13107201 doubles = 100.0 Mbytes 100 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 101 total = 52428797 doubles = 400.0 Mbytes 102 verify = yes 103 hardfail = no 104 105 106 Directory information 107 --------------------- 108 109 0 permanent = . 110 0 scratch = . 111 112 113 114 115 NWChem Input Module 116 ------------------- 117 118 119 TDDFT H2O B3LYP/6-31G** QA TEST 120 ------------------------------- 121 122 Scaling coordinates for geometry "geometry" by 1.889725989 123 (inverse scale = 0.529177249) 124 125 C2V symmetry detected 126 127 ------ 128 auto-z 129 ------ 130 131 132 Geometry "geometry" -> "" 133 ------------------------- 134 135 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 136 137 No. Tag Charge X Y Z 138 ---- ---------------- ---------- -------------- -------------- -------------- 139 1 O 8.0000 0.00000000 0.00000000 0.11920704 140 2 H 1.0000 0.75933475 0.00000000 -0.47682817 141 3 H 1.0000 -0.75933475 0.00000000 -0.47682817 142 143 Atomic Mass 144 ----------- 145 146 O 15.994910 147 H 1.007825 148 149 150 Effective nuclear repulsion energy (a.u.) 9.1194413826 151 152 Nuclear Dipole moment (a.u.) 153 ---------------------------- 154 X Y Z 155 ---------------- ---------------- ---------------- 156 0.0000000000 0.0000000000 0.0000000000 157 158 Symmetry information 159 -------------------- 160 161 Group name C2v 162 Group number 16 163 Group order 4 164 No. of unique centers 2 165 166 Symmetry unique atoms 167 168 1 2 169 170 171 172 Z-matrix (autoz) 173 -------- 174 175 Units are Angstrom for bonds and degrees for angles 176 177 Type Name I J K L M Value 178 ----------- -------- ----- ----- ----- ----- ----- ---------- 179 1 Stretch 1 2 0.96532 180 2 Stretch 1 3 0.96532 181 3 Bend 2 1 3 103.74015 182 183 184 XYZ format geometry 185 ------------------- 186 3 187 geometry 188 O 0.00000000 0.00000000 0.11920704 189 H 0.75933475 0.00000000 -0.47682817 190 H -0.75933475 0.00000000 -0.47682817 191 192 ============================================================================== 193 internuclear distances 194 ------------------------------------------------------------------------------ 195 center one | center two | atomic units | angstroms 196 ------------------------------------------------------------------------------ 197 2 H | 1 O | 1.82419 | 0.96532 198 3 H | 1 O | 1.82419 | 0.96532 199 ------------------------------------------------------------------------------ 200 number of included internuclear distances: 2 201 ============================================================================== 202 203 204 205 ============================================================================== 206 internuclear angles 207 ------------------------------------------------------------------------------ 208 center 1 | center 2 | center 3 | degrees 209 ------------------------------------------------------------------------------ 210 2 H | 1 O | 3 H | 103.74 211 ------------------------------------------------------------------------------ 212 number of included internuclear angles: 1 213 ============================================================================== 214 215 216 217 library name resolved from: environment 218 library file name is: </home/niri/nwchem/nwchem-6.5/src/basis/libraries/> 219 220 Basis "ao basis" -> "" (cartesian) 221 ----- 222 O (Oxygen) 223 ---------- 224 Exponent Coefficients 225 -------------- --------------------------------------------------------- 226 1 S 5.48467170E+03 0.001831 227 1 S 8.25234950E+02 0.013950 228 1 S 1.88046960E+02 0.068445 229 1 S 5.29645000E+01 0.232714 230 1 S 1.68975700E+01 0.470193 231 1 S 5.79963530E+00 0.358521 232 233 2 S 1.55396160E+01 -0.110778 234 2 S 3.59993360E+00 -0.148026 235 2 S 1.01376180E+00 1.130767 236 237 3 P 1.55396160E+01 0.070874 238 3 P 3.59993360E+00 0.339753 239 3 P 1.01376180E+00 0.727159 240 241 4 S 2.70005800E-01 1.000000 242 243 5 P 2.70005800E-01 1.000000 244 245 6 D 8.00000000E-01 1.000000 246 247 H (Hydrogen) 248 ------------ 249 Exponent Coefficients 250 -------------- --------------------------------------------------------- 251 1 S 1.87311370E+01 0.033495 252 1 S 2.82539370E+00 0.234727 253 1 S 6.40121700E-01 0.813757 254 255 2 S 1.61277800E-01 1.000000 256 257 3 P 1.10000000E+00 1.000000 258 259 260 261 Summary of "ao basis" -> "" (cartesian) 262 ------------------------------------------------------------------------------ 263 Tag Description Shells Functions and Types 264 ---------------- ------------------------------ ------ --------------------- 265 O 6-31G** 6 15 3s2p1d 266 H 6-31G** 3 5 2s1p 267 268 269 270 NWChem DFT Module 271 ----------------- 272 273 274 TDDFT H2O B3LYP/6-31G** QA TEST 275 276 277 278 279 Summary of "ao basis" -> "ao basis" (cartesian) 280 ------------------------------------------------------------------------------ 281 Tag Description Shells Functions and Types 282 ---------------- ------------------------------ ------ --------------------- 283 O 6-31G** 6 15 3s2p1d 284 H 6-31G** 3 5 2s1p 285 286 287 Symmetry analysis of basis 288 -------------------------- 289 290 a1 12 291 a2 2 292 b1 7 293 b2 4 294 295 Caching 1-el integrals 296 297 General Information 298 ------------------- 299 SCF calculation type: DFT 300 Wavefunction type: spin polarized. 301 No. of atoms : 3 302 No. of electrons : 10 303 Alpha electrons : 5 304 Beta electrons : 5 305 Charge : 0 306 Spin multiplicity: 1 307 Use of symmetry is: off; symmetry adaption is: on 308 Maximum number of iterations: 30 309 AO basis - number of functions: 25 310 number of shells: 12 311 Convergence on energy requested: 1.00D-06 312 Convergence on density requested: 1.00D-05 313 Convergence on gradient requested: 5.00D-04 314 315 XC Information 316 -------------- 317 B3LYP Method XC Potential 318 Hartree-Fock (Exact) Exchange 0.200 319 Slater Exchange Functional 0.800 local 320 Becke 1988 Exchange Functional 0.720 non-local 321 Lee-Yang-Parr Correlation Functional 0.810 322 VWN I RPA Correlation Functional 0.190 local 323 324 Grid Information 325 ---------------- 326 Grid used for XC integration: medium 327 Radial quadrature: Mura-Knowles 328 Angular quadrature: Lebedev. 329 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 330 --- ---------- --------- --------- --------- 331 O 0.60 49 5.0 434 332 H 0.35 45 6.0 434 333 Grid pruning is: on 334 Number of quadrature shells: 139 335 Spatial weights used: Erf1 336 337 Convergence Information 338 ----------------------- 339 Convergence aids based upon iterative change in 340 total energy or number of iterations. 341 Levelshifting, if invoked, occurs when the 342 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 343 DIIS, if invoked, will attempt to extrapolate 344 using up to (NFOCK): 10 stored Fock matrices. 345 346 Damping( 0%) Levelshifting(0.5) DIIS 347 --------------- ------------------- --------------- 348 dE on: start ASAP start 349 dE off: 2 iters 30 iters 30 iters 350 351 352 Screening Tolerance Information 353 ------------------------------- 354 Density screening/tol_rho: 1.00D-10 355 AO Gaussian exp screening on grid/accAOfunc: 14 356 CD Gaussian exp screening on grid/accCDfunc: 20 357 XC Gaussian exp screening on grid/accXCfunc: 20 358 Schwarz screening/accCoul: 1.00D-08 359 360 361 Superposition of Atomic Density Guess 362 ------------------------------------- 363 364 Sum of atomic energies: -75.75081731 365 366 Non-variational initial energy 367 ------------------------------ 368 369 Total energy = -75.904518 370 1-e energy = -121.613649 371 2-e energy = 36.589689 372 HOMO = -0.469134 373 LUMO = 0.112377 374 375 376 Symmetry analysis of molecular orbitals - initial alpha 377 ------------------------------------------------------- 378 379 Numbering of irreducible representations: 380 381 1 a1 2 a2 3 b1 4 b2 382 383 Orbital symmetries: 384 385 1 a1 2 a1 3 b1 4 a1 5 b2 386 6 a1 7 b1 8 b1 9 a1 10 a1 387 11 b2 12 b1 13 a1 14 a1 15 a2 388 389 390 Symmetry analysis of molecular orbitals - initial beta 391 ------------------------------------------------------ 392 393 Numbering of irreducible representations: 394 395 1 a1 2 a2 3 b1 4 b2 396 397 Orbital symmetries: 398 399 1 a1 2 a1 3 b1 4 a1 5 b2 400 6 a1 7 b1 8 b1 9 a1 10 a1 401 11 b2 12 b1 13 a1 14 a1 15 a2 402 403 Time after variat. SCF: 0.1 404 Time prior to 1st pass: 0.1 405 406 #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% 407 408 409 Integral file = ./tddft_h2o.aoints.0 410 Record size in doubles = 65536 No. of integs per rec = 43688 411 Max. records in memory = 2 Max. records in file = 16991 412 No. of bits per label = 8 No. of bits per value = 64 413 414 415File balance: exchanges= 0 moved= 0 time= 0.0 416 417 418 Grid_pts file = ./tddft_h2o.gridpts.0 419 Record size in doubles = 12289 No. of grid_pts per rec = 3070 420 Max. records in memory = 7 Max. recs in file = 90615 421 422 423 Memory utilization after 1st SCF pass: 424 Heap Space remaining (MW): 12.89 12888332 425 Stack Space remaining (MW): 13.11 13106852 426 427 convergence iter energy DeltaE RMS-Dens Diis-err time 428 ---------------- ----- ----------------- --------- --------- --------- ------ 429 d= 0,ls=0.0,diis 1 -76.3831021012 -8.55D+01 1.50D-02 9.41D-02 0.3 430 1.50D-02 9.41D-02 431 d= 0,ls=0.0,diis 2 -76.3778069940 5.30D-03 7.49D-03 1.18D-01 0.4 432 7.49D-03 1.18D-01 433 d= 0,ls=0.0,diis 3 -76.4187589581 -4.10D-02 9.56D-04 2.80D-03 0.5 434 9.56D-04 2.80D-03 435 d= 0,ls=0.0,diis 4 -76.4197294106 -9.70D-04 8.93D-05 2.19D-05 0.6 436 8.93D-05 2.19D-05 437 d= 0,ls=0.0,diis 5 -76.4197379179 -8.51D-06 4.06D-06 1.93D-08 0.8 438 4.06D-06 1.93D-08 439 d= 0,ls=0.0,diis 6 -76.4197379265 -8.59D-09 6.85D-07 3.05D-10 0.9 440 6.85D-07 3.05D-10 441 442 443 Total DFT energy = -76.419737926505 444 One electron energy = -123.023412158539 445 Coulomb energy = 46.835755765627 446 Exchange-Corr. energy = -9.351522916144 447 Nuclear repulsion energy = 9.119441382552 448 449 Numeric. integr. density = 10.000001105832 450 451 Total iterative time = 0.8s 452 453 454 455 Occupations of the irreducible representations 456 ---------------------------------------------- 457 458 irrep alpha beta 459 -------- -------- -------- 460 a1 3.0 3.0 461 a2 0.0 0.0 462 b1 1.0 1.0 463 b2 1.0 1.0 464 465 466 DFT Final Alpha Molecular Orbital Analysis 467 ------------------------------------------ 468 469 Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 470 MO Center= 1.5D-14, 1.0D-15, 1.2D-01, r^2= 1.5D-02 471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 472 ----- ------------ --------------- ----- ------------ --------------- 473 1 0.992881 1 O s 474 475 Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1 476 MO Center= 2.7D-11, 2.0D-13, -8.7D-02, r^2= 5.0D-01 477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 478 ----- ------------ --------------- ----- ------------ --------------- 479 2 0.467607 1 O s 6 0.422149 1 O s 480 1 -0.210485 1 O s 16 0.151985 2 H s 481 21 0.151985 3 H s 482 483 Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1 484 MO Center= -2.1D-11, -3.4D-14, -1.1D-01, r^2= 7.9D-01 485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 486 ----- ------------ --------------- ----- ------------ --------------- 487 3 0.513997 1 O px 7 0.247229 1 O px 488 16 0.244124 2 H s 21 -0.244124 3 H s 489 17 0.157240 2 H s 22 -0.157240 3 H s 490 491 Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1 492 MO Center= -1.9D-12, 1.5D-24, 1.9D-01, r^2= 7.0D-01 493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 494 ----- ------------ --------------- ----- ------------ --------------- 495 5 0.552652 1 O pz 6 0.416361 1 O s 496 9 0.364042 1 O pz 2 0.174171 1 O s 497 498 Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2 499 MO Center= 3.4D-12, -4.2D-13, 9.4D-02, r^2= 5.9D-01 500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 501 ----- ------------ --------------- ----- ------------ --------------- 502 4 0.643967 1 O py 8 0.494567 1 O py 503 504 Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 505 MO Center= 2.4D-10, 3.3D-13, -6.2D-01, r^2= 2.4D+00 506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 507 ----- ------------ --------------- ----- ------------ --------------- 508 6 1.261194 1 O s 17 -0.969306 2 H s 509 22 -0.969306 3 H s 9 -0.469997 1 O pz 510 5 -0.275960 1 O pz 511 512 Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 513 MO Center= -2.4D-10, -6.5D-24, -5.7D-01, r^2= 2.5D+00 514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 515 ----- ------------ --------------- ----- ------------ --------------- 516 17 1.286510 2 H s 22 -1.286510 3 H s 517 7 -0.758485 1 O px 3 -0.410623 1 O px 518 519 Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 520 MO Center= 2.8D-10, -9.6D-15, -2.6D-01, r^2= 1.7D+00 521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 522 ----- ------------ --------------- ----- ------------ --------------- 523 17 -0.795376 2 H s 22 0.795376 3 H s 524 16 0.770846 2 H s 21 -0.770846 3 H s 525 12 -0.460025 1 O dxz 3 -0.202259 1 O px 526 7 -0.166493 1 O px 527 528 Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 529 MO Center= -2.6D-10, -1.5D-12, -1.7D-01, r^2= 1.5D+00 530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 531 ----- ------------ --------------- ----- ------------ --------------- 532 5 0.647808 1 O pz 17 -0.601436 2 H s 533 22 -0.601436 3 H s 16 0.566893 2 H s 534 21 0.566893 3 H s 9 -0.558050 1 O pz 535 10 0.262150 1 O dxx 6 0.238810 1 O s 536 18 0.164396 2 H px 23 -0.164396 3 H px 537 538 Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 539 MO Center= 1.4D-12, 1.3D-11, 1.1D-01, r^2= 1.1D+00 540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 541 ----- ------------ --------------- ----- ------------ --------------- 542 8 -1.037304 1 O py 4 0.959670 1 O py 543 544 Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 545 MO Center= 5.5D-11, -1.1D-11, 2.6D-01, r^2= 1.5D+00 546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 547 ----- ------------ --------------- ----- ------------ --------------- 548 6 1.350168 1 O s 2 -0.816729 1 O s 549 9 0.807031 1 O pz 5 -0.529853 1 O pz 550 16 0.502430 2 H s 21 0.502430 3 H s 551 17 -0.381526 2 H s 22 -0.381526 3 H s 552 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz 553 554 Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 555 MO Center= -3.5D-11, -4.5D-14, 1.2D-01, r^2= 1.6D+00 556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 557 ----- ------------ --------------- ----- ------------ --------------- 558 7 1.795569 1 O px 17 -0.963662 2 H s 559 22 0.963662 3 H s 3 -0.864461 1 O px 560 12 -0.157552 1 O dxz 16 -0.152362 2 H s 561 21 0.152362 3 H s 562 563 Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 564 MO Center= -3.2D-11, -5.4D-13, -3.7D-01, r^2= 1.4D+00 565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 566 ----- ------------ --------------- ----- ------------ --------------- 567 6 3.527322 1 O s 2 -1.425462 1 O s 568 9 -0.990461 1 O pz 17 -0.770199 2 H s 569 22 -0.770199 3 H s 10 -0.625764 1 O dxx 570 5 0.351436 1 O pz 15 -0.333460 1 O dzz 571 16 -0.326676 2 H s 21 -0.326676 3 H s 572 573 Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 574 MO Center= 2.7D-11, 8.4D-14, -1.3D-01, r^2= 7.7D-01 575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 576 ----- ------------ --------------- ----- ------------ --------------- 577 11 1.177966 1 O dxy 19 0.350698 2 H py 578 24 -0.350698 3 H py 579 580 Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 581 MO Center= -4.2D-12, -7.5D-15, 2.5D-02, r^2= 8.4D-01 582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 583 ----- ------------ --------------- ----- ------------ --------------- 584 6 0.901910 1 O s 15 -0.788597 1 O dzz 585 9 -0.519667 1 O pz 2 -0.323895 1 O s 586 10 0.255740 1 O dxx 20 0.248205 2 H pz 587 25 0.248205 3 H pz 13 0.245550 1 O dyy 588 16 -0.237555 2 H s 21 -0.237555 3 H s 589 590 591 DFT Final Beta Molecular Orbital Analysis 592 ----------------------------------------- 593 594 Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 595 MO Center= 1.4D-14, 5.5D-16, 1.2D-01, r^2= 1.5D-02 596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 597 ----- ------------ --------------- ----- ------------ --------------- 598 1 0.992881 1 O s 599 600 Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1 601 MO Center= 2.8D-11, -2.0D-13, -8.7D-02, r^2= 5.0D-01 602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 603 ----- ------------ --------------- ----- ------------ --------------- 604 2 0.467607 1 O s 6 0.422149 1 O s 605 1 -0.210485 1 O s 16 0.151985 2 H s 606 21 0.151985 3 H s 607 608 Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1 609 MO Center= -1.5D-11, 2.7D-14, -1.1D-01, r^2= 7.9D-01 610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 611 ----- ------------ --------------- ----- ------------ --------------- 612 3 0.513997 1 O px 7 0.247229 1 O px 613 16 0.244124 2 H s 21 -0.244124 3 H s 614 17 0.157240 2 H s 22 -0.157240 3 H s 615 616 Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1 617 MO Center= 8.8D-12, 1.4D-13, 1.9D-01, r^2= 7.0D-01 618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 619 ----- ------------ --------------- ----- ------------ --------------- 620 5 0.552652 1 O pz 6 0.416361 1 O s 621 9 0.364042 1 O pz 2 0.174171 1 O s 622 623 Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2 624 MO Center= 3.2D-12, 2.4D-13, 9.4D-02, r^2= 5.9D-01 625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 626 ----- ------------ --------------- ----- ------------ --------------- 627 4 0.643967 1 O py 8 0.494567 1 O py 628 629 Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 630 MO Center= -5.9D-12, -1.4D-13, -6.2D-01, r^2= 2.4D+00 631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 632 ----- ------------ --------------- ----- ------------ --------------- 633 6 1.261194 1 O s 17 -0.969306 2 H s 634 22 -0.969306 3 H s 9 -0.469997 1 O pz 635 5 -0.275960 1 O pz 636 637 Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 638 MO Center= -3.5D-12, 1.4D-14, -5.7D-01, r^2= 2.5D+00 639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 640 ----- ------------ --------------- ----- ------------ --------------- 641 17 1.286510 2 H s 22 -1.286510 3 H s 642 7 -0.758485 1 O px 3 -0.410623 1 O px 643 644 Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 645 MO Center= 3.6D-10, 2.1D-14, -2.6D-01, r^2= 1.7D+00 646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 647 ----- ------------ --------------- ----- ------------ --------------- 648 17 -0.795376 2 H s 22 0.795376 3 H s 649 16 0.770846 2 H s 21 -0.770846 3 H s 650 12 -0.460025 1 O dxz 3 -0.202259 1 O px 651 7 -0.166493 1 O px 652 653 Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 654 MO Center= -3.4D-10, 4.3D-13, -1.7D-01, r^2= 1.5D+00 655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 656 ----- ------------ --------------- ----- ------------ --------------- 657 5 0.647808 1 O pz 17 -0.601436 2 H s 658 22 -0.601436 3 H s 16 0.566893 2 H s 659 21 0.566893 3 H s 9 -0.558050 1 O pz 660 10 0.262150 1 O dxx 6 0.238810 1 O s 661 18 0.164396 2 H px 23 -0.164396 3 H px 662 663 Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 664 MO Center= 1.7D-12, 7.9D-12, 1.1D-01, r^2= 1.1D+00 665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 666 ----- ------------ --------------- ----- ------------ --------------- 667 8 -1.037304 1 O py 4 0.959670 1 O py 668 669 Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 670 MO Center= -1.8D-11, -7.9D-12, 2.6D-01, r^2= 1.5D+00 671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 672 ----- ------------ --------------- ----- ------------ --------------- 673 6 1.350168 1 O s 2 -0.816729 1 O s 674 9 0.807031 1 O pz 5 -0.529853 1 O pz 675 16 0.502430 2 H s 21 0.502430 3 H s 676 17 -0.381526 2 H s 22 -0.381526 3 H s 677 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz 678 679 Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 680 MO Center= 2.8D-11, 7.1D-14, 1.2D-01, r^2= 1.6D+00 681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 682 ----- ------------ --------------- ----- ------------ --------------- 683 7 1.795569 1 O px 17 -0.963662 2 H s 684 22 0.963662 3 H s 3 -0.864461 1 O px 685 12 -0.157552 1 O dxz 16 -0.152362 2 H s 686 21 0.152362 3 H s 687 688 Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 689 MO Center= -2.8D-11, -3.3D-13, -3.7D-01, r^2= 1.4D+00 690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 691 ----- ------------ --------------- ----- ------------ --------------- 692 6 3.527322 1 O s 2 -1.425462 1 O s 693 9 -0.990461 1 O pz 17 -0.770199 2 H s 694 22 -0.770199 3 H s 10 -0.625764 1 O dxx 695 5 0.351436 1 O pz 15 -0.333460 1 O dzz 696 16 -0.326676 2 H s 21 -0.326676 3 H s 697 698 Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 699 MO Center= 3.1D-11, -1.0D-13, -1.3D-01, r^2= 7.7D-01 700 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 701 ----- ------------ --------------- ----- ------------ --------------- 702 11 1.177966 1 O dxy 19 0.350698 2 H py 703 24 -0.350698 3 H py 704 705 Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 706 MO Center= -5.0D-12, -3.2D-14, 2.5D-02, r^2= 8.4D-01 707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 708 ----- ------------ --------------- ----- ------------ --------------- 709 6 0.901910 1 O s 15 -0.788597 1 O dzz 710 9 -0.519667 1 O pz 2 -0.323895 1 O s 711 10 0.255740 1 O dxx 20 0.248205 2 H pz 712 25 0.248205 3 H pz 13 0.245550 1 O dyy 713 16 -0.237555 2 H s 21 -0.237555 3 H s 714 715 716 alpha - beta orbital overlaps 717 ----------------------------- 718 719 720 alpha 1 2 3 4 5 6 7 8 9 10 721 beta 1 2 3 4 5 6 7 8 9 10 722 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 723 724 725 alpha 11 12 13 14 15 16 17 18 19 20 726 beta 11 12 13 14 15 16 17 18 19 20 727 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 728 729 730 alpha 21 22 23 24 25 731 beta 21 22 23 24 25 732 overlap 1.000 1.000 1.000 1.000 1.000 733 734 -------------------------- 735 Expectation value of S2: 736 -------------------------- 737 <S2> = 0.0000 (Exact = 0.0000) 738 739 740 center of mass 741 -------------- 742 x = 0.00000000 y = 0.00000000 z = 0.09921406 743 744 moments of inertia (a.u.) 745 ------------------ 746 2.270969023714 0.000000000000 0.000000000000 747 0.000000000000 6.421267634361 0.000000000000 748 0.000000000000 0.000000000000 4.150298610647 749 750 Multipole analysis of the density 751 --------------------------------- 752 753 L x y z total alpha beta nuclear 754 - - - - ----- ----- ---- ------- 755 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 756 757 1 1 0 0 0.000000 0.000000 0.000000 0.000000 758 1 0 1 0 0.000000 0.000000 0.000000 0.000000 759 1 0 0 1 -0.803751 -0.401875 -0.401875 0.000000 760 761 2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075 762 2 1 1 0 0.000000 0.000000 0.000000 0.000000 763 2 1 0 1 0.000000 0.000000 0.000000 0.000000 764 2 0 2 0 -5.306780 -2.653390 -2.653390 0.000000 765 2 0 1 1 0.000000 0.000000 0.000000 0.000000 766 2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839 767 768 769 Parallel integral file used 4 records with 0 large values 770 771 NWChem TDDFT Module 772 ------------------- 773 774 775 TDDFT H2O B3LYP/6-31G** QA TEST 776 777 778 General Information 779 ------------------- 780 No. of orbitals : 50 781 Alpha orbitals : 25 782 Beta orbitals : 25 783 Alpha frozen cores : 0 784 Beta frozen cores : 0 785 Alpha frozen virtuals : 0 786 Beta frozen virtuals : 0 787 Spin multiplicity : 1 788 Number of AO functions : 25 789 Use of symmetry is : off 790 Symmetry adaption is : on 791 Schwarz screening : 0.10D-07 792 793 XC Information 794 -------------- 795 B3LYP Method XC Potential 796 Hartree-Fock (Exact) Exchange 0.20 797 Slater Exchange Functional 0.80 local 798 Becke 1988 Exchange Functional 0.72 non-local 799 Lee-Yang-Parr Correlation Functional 0.81 800 VWN I RPA Correlation Functional 0.19 local 801 802 TDDFT Information 803 ----------------- 804 Calculation type : TDDFT 805 Wavefunction type : Unrestricted 806 No. of electrons : 10 807 Alpha electrons : 5 808 Beta electrons : 5 809 No. of roots : 10 810 Max subspacesize : 6000 811 Max iterations : 100 812 Target root : 1 813 Target symmetry : none 814 Symmetry restriction : off 815 Algorithm : Optimal 816 Davidson threshold : 0.10D-03 817 818 Memory Information 819 ------------------ 820 Available GA space size is 104856350 doubles 821 Available MA space size is 26212596 doubles 822 Length of a trial vector is 100 100 823 Algorithm : Incore multiple tensor contraction 824 Estimated peak GA usage is 5009000 doubles 825 Estimated peak MA usage is 71000 doubles 826 827 10 smallest eigenvalue differences (eV) 828-------------------------------------------------------- 829 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 830-------------------------------------------------------- 831 1 1 5 6 b2 -0.292 0.065 9.723 832 2 2 5 6 b2 -0.292 0.065 9.723 833 3 1 4 6 a1 -0.371 0.065 11.874 834 4 2 4 6 a1 -0.371 0.065 11.874 835 5 1 5 7 a2 -0.292 0.151 12.060 836 6 2 5 7 a2 -0.292 0.151 12.060 837 7 1 4 7 b1 -0.371 0.151 14.211 838 8 2 4 7 b1 -0.371 0.151 14.211 839 9 1 3 6 b1 -0.515 0.065 15.792 840 10 2 3 6 b1 -0.515 0.065 15.792 841-------------------------------------------------------- 842 843 Entering Davidson iterations 844 Unrestricted 845 846 Iter NTrls NConv DeltaV DeltaE Time 847 ---- ------ ------ --------- --------- --------- 848 1 10 0 0.29E+00 0.10+100 2.7 849 2 30 0 0.37E-01 0.19E-01 5.8 850 3 50 0 0.56E-02 0.60E-03 5.7 851 4 70 2 0.10E-02 0.10E-04 5.9 852 5 86 8 0.22E-03 0.19E-06 4.6 853 6 89 10 0.49E-04 0.53E-08 1.2 854 ---- ------ ------ --------- --------- --------- 855 Convergence criterion met 856 857 Ground state a1 -76.419737926505 a.u. 858 <S2> = 0.0000 859 860 ---------------------------------------------------------------------------- 861 Root 1 b2 0.265905493 a.u. 7.2357 eV 862 <S2> = 2.0000 863 ---------------------------------------------------------------------------- 864 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 865 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 866 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 867 Dipole Oscillator Strength 0.00000 868 869 Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X 870 Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X 871 ---------------------------------------------------------------------------- 872 Root 2 b2 0.294221376 a.u. 8.0062 eV 873 <S2> = 0.0000 874 ---------------------------------------------------------------------------- 875 Transition Moments X 0.00000 Y -0.26890 Z 0.00000 876 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 877 Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 878 Dipole Oscillator Strength 0.01418 879 880 Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X 881 Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X 882 ---------------------------------------------------------------------------- 883 Root 3 a1 0.342027951 a.u. 9.3071 eV 884 <S2> = 2.0000 885 ---------------------------------------------------------------------------- 886 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 887 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 888 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 889 Dipole Oscillator Strength 0.00000 890 891 Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X 892 Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X 893 Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X 894 Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X 895 ---------------------------------------------------------------------------- 896 Root 4 a2 0.348121398 a.u. 9.4729 eV 897 <S2> = 2.0000 898 ---------------------------------------------------------------------------- 899 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 900 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 901 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 902 Dipole Oscillator Strength 0.00000 903 904 Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X 905 Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X 906 ---------------------------------------------------------------------------- 907 Root 5 a2 0.369097480 a.u. 10.0437 eV 908 <S2> = 0.0000 909 ---------------------------------------------------------------------------- 910 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 911 Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 912 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 913 Dipole Oscillator Strength 0.00000 914 915 Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X 916 Occ. 5 beta b2 --- Virt. 7 beta b1 0.70666 X 917 ---------------------------------------------------------------------------- 918 Root 6 a1 0.387064739 a.u. 10.5326 eV 919 <S2> = 0.0000 920 ---------------------------------------------------------------------------- 921 Transition Moments X 0.00000 Y 0.00000 Z -0.60463 922 Transition Moments XX 0.62351 XY 0.00000 XZ 0.00000 923 Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 924 Dipole Oscillator Strength 0.09433 925 926 Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.08397 X 927 Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X 928 Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X 929 Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X 930 ---------------------------------------------------------------------------- 931 Root 7 b1 0.415497757 a.u. 11.3063 eV 932 <S2> = 2.0000 933 ---------------------------------------------------------------------------- 934 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 935 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 936 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 937 Dipole Oscillator Strength 0.00000 938 939 Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X 940 Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X 941 Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X 942 Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X 943 ---------------------------------------------------------------------------- 944 Root 8 b1 0.466992346 a.u. 12.7075 eV 945 <S2> = 0.0000 946 ---------------------------------------------------------------------------- 947 Transition Moments X 0.47326 Y 0.00000 Z 0.00000 948 Transition Moments XX 0.00000 XY 0.00000 XZ -0.58528 949 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 950 Dipole Oscillator Strength 0.06973 951 952 Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.13669 X 953 Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.69308 X 954 Occ. 3 beta b1 --- Virt. 6 beta a1 -0.13669 X 955 Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X 956 ---------------------------------------------------------------------------- 957 Root 9 b1 0.480288420 a.u. 13.0693 eV 958 <S2> = 2.0000 959 ---------------------------------------------------------------------------- 960 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 961 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 962 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 963 Dipole Oscillator Strength 0.00000 964 965 Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X 966 Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X 967 Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X 968 Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X 969 ---------------------------------------------------------------------------- 970 Root 10 b1 0.533227689 a.u. 14.5099 eV 971 <S2> = 0.0000 972 ---------------------------------------------------------------------------- 973 Transition Moments X 1.05196 Y 0.00000 Z 0.00000 974 Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330 975 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 976 Dipole Oscillator Strength 0.39338 977 978 Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.69345 X 979 Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.13614 X 980 Occ. 3 beta b1 --- Virt. 6 beta a1 0.69345 X 981 Occ. 4 beta a1 --- Virt. 7 beta b1 0.13614 X 982 983 Target root = 1 984 Target symmetry = none 985 Ground state energy = -76.419737926505 986 Excitation energy = 0.265905493307 987 Excited state energy = -76.153832433198 988 989 990 Task times cpu: 26.9s wall: 35.4s 991 992 993 NWChem Input Module 994 ------------------- 995 996 997 Summary of allocated global arrays 998----------------------------------- 999 No active global arrays 1000 1001 1002 1003 GA Statistics for process 0 1004 ------------------------------ 1005 1006 create destroy get put acc scatter gather read&inc 1007calls: 2174 2174 2.54e+05 7.52e+04 6.89e+04 890 0 497 1008number of processes/call 1.26e+00 1.82e+00 1.76e+00 2.20e+00 0.00e+00 1009bytes total: 1.58e+08 2.23e+07 8.56e+07 7.48e+05 0.00e+00 3.98e+03 1010bytes remote: 3.67e+07 3.31e+06 2.29e+07 -5.70e+05 0.00e+00 0.00e+00 1011Max memory consumed for GA by this process: 8414408 bytes 1012 1013MA_summarize_allocated_blocks: starting scan ... 1014MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 1015MA usage statistics: 1016 1017 allocation statistics: 1018 heap stack 1019 ---- ----- 1020 current number of blocks 0 0 1021 maximum number of blocks 24 51 1022 current total bytes 0 0 1023 maximum total bytes 1750912 22511464 1024 maximum total K-bytes 1751 22512 1025 maximum total M-bytes 2 23 1026 1027 1028 CITATION 1029 -------- 1030 Please cite the following reference when publishing 1031 results obtained with NWChem: 1032 1033 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 1034 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 1035 E. Apra, T.L. Windus, W.A. de Jong 1036 "NWChem: a comprehensive and scalable open-source 1037 solution for large scale molecular simulations" 1038 Comput. Phys. Commun. 181, 1477 (2010) 1039 doi:10.1016/j.cpc.2010.04.018 1040 1041 AUTHORS & CONTRIBUTORS 1042 ---------------------- 1043 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 1044 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 1045 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, 1046 M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, 1047 M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, 1048 R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, 1049 M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, 1050 M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 1051 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 1052 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, 1053 J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, 1054 P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, 1055 D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, 1056 J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 1057 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, 1058 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. 1059 1060 Total times cpu: 26.9s wall: 35.6s 1061