1 argument 1 = tddft_h2o_mxvc20.nw 2 3 4 5============================== echo of input deck ============================== 6# $Id$ 7# 8# This tests CIS, TDHF, TDDFT functionality at once 9# by using a hybrid GGA functional for 10# spin restricted reference with symmetry on. 11# In particular we test the TDDFT Davidson restart capability. 12# The reference results are simply the ones obtained by setting 13# maxvecs large enough to avoid any restarts. 14 15start tddft_h2o_dat 16 17echo 18 19title "TDDFT H2O B3LYP/6-31G** QA TEST" 20 21geometry 22O 0.00000000 0.00000000 0.12982363 23H 0.75933475 0.00000000 -0.46621158 24H -0.75933475 0.00000000 -0.46621158 25end 26 27basis 28O library 6-31G** 29H library 6-31G** 30end 31 32dft 33xc b3lyp 34end 35 36tddft 37cis 38nroots 10 39#print convergence 40#maxvecs 20 41end 42 43task tddft energy 44 45tddft 46cis 47algorithm 3 48nroots 10 49#print convergence 50#maxvecs 20 51end 52 53task tddft energy 54 55tddft 56nroots 9 57#print convergence 58#maxvecs 36 59end 60 61task tddft energy 62 63tddft 64algorithm 3 65nroots 9 66#print convergence 67#maxvecs 36 68end 69 70task tddft energy 71================================================================================ 72 73 74 75 76 77 78 Northwest Computational Chemistry Package (NWChem) 6.6 79 ------------------------------------------------------ 80 81 82 Environmental Molecular Sciences Laboratory 83 Pacific Northwest National Laboratory 84 Richland, WA 99352 85 86 Copyright (c) 1994-2015 87 Pacific Northwest National Laboratory 88 Battelle Memorial Institute 89 90 NWChem is an open-source computational chemistry package 91 distributed under the terms of the 92 Educational Community License (ECL) 2.0 93 A copy of the license is included with this distribution 94 in the LICENSE.TXT file 95 96 ACKNOWLEDGMENT 97 -------------- 98 99 This software and its documentation were developed at the 100 EMSL at Pacific Northwest National Laboratory, a multiprogram 101 national laboratory, operated for the U.S. Department of Energy 102 by Battelle under Contract Number DE-AC05-76RL01830. Support 103 for this work was provided by the Department of Energy Office 104 of Biological and Environmental Research, Office of Basic 105 Energy Sciences, and the Office of Advanced Scientific Computing. 106 107 108 Job information 109 --------------- 110 111 hostname = moser 112 program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem 113 date = Tue Oct 20 12:50:57 2015 114 115 compiled = Tue_Oct_20_12:33:43_2015 116 source = /home/edo/nwchem-6.6 117 nwchem branch = 6.6 118 nwchem revision = 27746 119 ga revision = 10594 120 input = tddft_h2o_mxvc20.nw 121 prefix = tddft_h2o_dat. 122 data base = ./tddft_h2o_dat.db 123 status = startup 124 nproc = 1 125 time left = -1s 126 127 128 129 Memory information 130 ------------------ 131 132 heap = 13107194 doubles = 100.0 Mbytes 133 stack = 13107199 doubles = 100.0 Mbytes 134 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 135 total = 52428793 doubles = 400.0 Mbytes 136 verify = yes 137 hardfail = no 138 139 140 Directory information 141 --------------------- 142 143 0 permanent = . 144 0 scratch = . 145 146 147 148 149 NWChem Input Module 150 ------------------- 151 152 153 TDDFT H2O B3LYP/6-31G** QA TEST 154 ------------------------------- 155 156 Scaling coordinates for geometry "geometry" by 1.889725989 157 (inverse scale = 0.529177249) 158 159 C2V symmetry detected 160 161 ------ 162 auto-z 163 ------ 164 165 166 Geometry "geometry" -> "" 167 ------------------------- 168 169 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 170 171 No. Tag Charge X Y Z 172 ---- ---------------- ---------- -------------- -------------- -------------- 173 1 O 8.0000 0.00000000 0.00000000 0.11920704 174 2 H 1.0000 0.75933475 0.00000000 -0.47682817 175 3 H 1.0000 -0.75933475 0.00000000 -0.47682817 176 177 Atomic Mass 178 ----------- 179 180 O 15.994910 181 H 1.007825 182 183 184 Effective nuclear repulsion energy (a.u.) 9.1194413826 185 186 Nuclear Dipole moment (a.u.) 187 ---------------------------- 188 X Y Z 189 ---------------- ---------------- ---------------- 190 0.0000000000 0.0000000000 0.0000000000 191 192 Symmetry information 193 -------------------- 194 195 Group name C2v 196 Group number 16 197 Group order 4 198 No. of unique centers 2 199 200 Symmetry unique atoms 201 202 1 2 203 204 205 206 Z-matrix (autoz) 207 -------- 208 209 Units are Angstrom for bonds and degrees for angles 210 211 Type Name I J K L M Value 212 ----------- -------- ----- ----- ----- ----- ----- ---------- 213 1 Stretch 1 2 0.96532 214 2 Stretch 1 3 0.96532 215 3 Bend 2 1 3 103.74015 216 217 218 XYZ format geometry 219 ------------------- 220 3 221 geometry 222 O 0.00000000 0.00000000 0.11920704 223 H 0.75933475 0.00000000 -0.47682817 224 H -0.75933475 0.00000000 -0.47682817 225 226 ============================================================================== 227 internuclear distances 228 ------------------------------------------------------------------------------ 229 center one | center two | atomic units | angstroms 230 ------------------------------------------------------------------------------ 231 2 H | 1 O | 1.82419 | 0.96532 232 3 H | 1 O | 1.82419 | 0.96532 233 ------------------------------------------------------------------------------ 234 number of included internuclear distances: 2 235 ============================================================================== 236 237 238 239 ============================================================================== 240 internuclear angles 241 ------------------------------------------------------------------------------ 242 center 1 | center 2 | center 3 | degrees 243 ------------------------------------------------------------------------------ 244 2 H | 1 O | 3 H | 103.74 245 ------------------------------------------------------------------------------ 246 number of included internuclear angles: 1 247 ============================================================================== 248 249 250 251 Basis "ao basis" -> "" (cartesian) 252 ----- 253 O (Oxygen) 254 ---------- 255 Exponent Coefficients 256 -------------- --------------------------------------------------------- 257 1 S 5.48467170E+03 0.001831 258 1 S 8.25234950E+02 0.013950 259 1 S 1.88046960E+02 0.068445 260 1 S 5.29645000E+01 0.232714 261 1 S 1.68975700E+01 0.470193 262 1 S 5.79963530E+00 0.358521 263 264 2 S 1.55396160E+01 -0.110778 265 2 S 3.59993360E+00 -0.148026 266 2 S 1.01376180E+00 1.130767 267 268 3 P 1.55396160E+01 0.070874 269 3 P 3.59993360E+00 0.339753 270 3 P 1.01376180E+00 0.727159 271 272 4 S 2.70005800E-01 1.000000 273 274 5 P 2.70005800E-01 1.000000 275 276 6 D 8.00000000E-01 1.000000 277 278 H (Hydrogen) 279 ------------ 280 Exponent Coefficients 281 -------------- --------------------------------------------------------- 282 1 S 1.87311370E+01 0.033495 283 1 S 2.82539370E+00 0.234727 284 1 S 6.40121700E-01 0.813757 285 286 2 S 1.61277800E-01 1.000000 287 288 3 P 1.10000000E+00 1.000000 289 290 291 292 Summary of "ao basis" -> "" (cartesian) 293 ------------------------------------------------------------------------------ 294 Tag Description Shells Functions and Types 295 ---------------- ------------------------------ ------ --------------------- 296 O 6-31G** 6 15 3s2p1d 297 H 6-31G** 3 5 2s1p 298 299 300 301 NWChem DFT Module 302 ----------------- 303 304 305 TDDFT H2O B3LYP/6-31G** QA TEST 306 307 308 309 310 Summary of "ao basis" -> "ao basis" (cartesian) 311 ------------------------------------------------------------------------------ 312 Tag Description Shells Functions and Types 313 ---------------- ------------------------------ ------ --------------------- 314 O 6-31G** 6 15 3s2p1d 315 H 6-31G** 3 5 2s1p 316 317 318 Symmetry analysis of basis 319 -------------------------- 320 321 a1 12 322 a2 2 323 b1 7 324 b2 4 325 326 Caching 1-el integrals 327 328 General Information 329 ------------------- 330 SCF calculation type: DFT 331 Wavefunction type: closed shell. 332 No. of atoms : 3 333 No. of electrons : 10 334 Alpha electrons : 5 335 Beta electrons : 5 336 Charge : 0 337 Spin multiplicity: 1 338 Use of symmetry is: off; symmetry adaption is: on 339 Maximum number of iterations: 30 340 AO basis - number of functions: 25 341 number of shells: 12 342 Convergence on energy requested: 1.00D-06 343 Convergence on density requested: 1.00D-05 344 Convergence on gradient requested: 5.00D-04 345 346 XC Information 347 -------------- 348 B3LYP Method XC Potential 349 Hartree-Fock (Exact) Exchange 0.200 350 Slater Exchange Functional 0.800 local 351 Becke 1988 Exchange Functional 0.720 non-local 352 Lee-Yang-Parr Correlation Functional 0.810 353 VWN I RPA Correlation Functional 0.190 local 354 355 Grid Information 356 ---------------- 357 Grid used for XC integration: medium 358 Radial quadrature: Mura-Knowles 359 Angular quadrature: Lebedev. 360 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 361 --- ---------- --------- --------- --------- 362 O 0.60 49 5.0 434 363 H 0.35 45 6.0 434 364 Grid pruning is: on 365 Number of quadrature shells: 139 366 Spatial weights used: Erf1 367 368 Convergence Information 369 ----------------------- 370 Convergence aids based upon iterative change in 371 total energy or number of iterations. 372 Levelshifting, if invoked, occurs when the 373 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 374 DIIS, if invoked, will attempt to extrapolate 375 using up to (NFOCK): 10 stored Fock matrices. 376 377 Damping( 0%) Levelshifting(0.5) DIIS 378 --------------- ------------------- --------------- 379 dE on: start ASAP start 380 dE off: 2 iters 30 iters 30 iters 381 382 383 Screening Tolerance Information 384 ------------------------------- 385 Density screening/tol_rho: 1.00D-10 386 AO Gaussian exp screening on grid/accAOfunc: 14 387 CD Gaussian exp screening on grid/accCDfunc: 20 388 XC Gaussian exp screening on grid/accXCfunc: 20 389 Schwarz screening/accCoul: 1.00D-08 390 391 392 Superposition of Atomic Density Guess 393 ------------------------------------- 394 395 Sum of atomic energies: -75.75081731 396 397 Non-variational initial energy 398 ------------------------------ 399 400 Total energy = -75.904518 401 1-e energy = -121.613649 402 2-e energy = 36.589689 403 HOMO = -0.469134 404 LUMO = 0.112377 405 406 407 Symmetry analysis of molecular orbitals - initial 408 ------------------------------------------------- 409 410 Numbering of irreducible representations: 411 412 1 a1 2 a2 3 b1 4 b2 413 414 Orbital symmetries: 415 416 1 a1 2 a1 3 b1 4 a1 5 b2 417 6 a1 7 b1 8 b1 9 a1 10 a1 418 11 b2 12 b1 13 a1 14 a1 15 a2 419 420 Time after variat. SCF: 0.1 421 Time prior to 1st pass: 0.1 422 423 #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% 424 425 426 Integral file = ./tddft_h2o_dat.aoints.0 427 Record size in doubles = 65536 No. of integs per rec = 43688 428 Max. records in memory = 2 Max. records in file = 17699 429 No. of bits per label = 8 No. of bits per value = 64 430 431 432 Grid_pts file = ./tddft_h2o_dat.gridpts.0 433 Record size in doubles = 12289 No. of grid_pts per rec = 3070 434 Max. records in memory = 23 Max. recs in file = 94394 435 436 437 Memory utilization after 1st SCF pass: 438 Heap Space remaining (MW): 12.69 12691738 439 Stack Space remaining (MW): 13.11 13106924 440 441 convergence iter energy DeltaE RMS-Dens Diis-err time 442 ---------------- ----- ----------------- --------- --------- --------- ------ 443 d= 0,ls=0.0,diis 1 -76.3831043482 -8.55D+01 2.99D-02 3.76D-01 0.3 444 d= 0,ls=0.0,diis 2 -76.3778001074 5.30D-03 1.50D-02 4.71D-01 0.5 445 d= 0,ls=0.0,diis 3 -76.4187590321 -4.10D-02 1.91D-03 1.12D-02 0.6 446 d= 0,ls=0.0,diis 4 -76.4197294136 -9.70D-04 1.79D-04 8.76D-05 0.8 447 d= 0,ls=0.0,diis 5 -76.4197379182 -8.50D-06 8.11D-06 7.61D-08 0.9 448 d= 0,ls=0.0,diis 6 -76.4197379267 -8.52D-09 1.37D-06 1.22D-09 1.0 449 450 451 Total DFT energy = -76.419737926699 452 One electron energy = -123.023412060652 453 Coulomb energy = 46.835755655491 454 Exchange-Corr. energy = -9.351522904089 455 Nuclear repulsion energy = 9.119441382552 456 457 Numeric. integr. density = 10.000001105930 458 459 Total iterative time = 0.9s 460 461 462 463 Occupations of the irreducible representations 464 ---------------------------------------------- 465 466 irrep alpha beta 467 -------- -------- -------- 468 a1 3.0 3.0 469 a2 0.0 0.0 470 b1 1.0 1.0 471 b2 1.0 1.0 472 473 474 DFT Final Molecular Orbital Analysis 475 ------------------------------------ 476 477 Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 478 MO Center= -2.2D-13, -2.5D-15, 1.2D-01, r^2= 1.5D-02 479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 480 ----- ------------ --------------- ----- ------------ --------------- 481 1 0.992881 1 O s 482 483 Vector 2 Occ=2.000000D+00 E=-9.973144D-01 Symmetry=a1 484 MO Center= -4.8D-11, -1.9D-12, -8.7D-02, r^2= 5.0D-01 485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 486 ----- ------------ --------------- ----- ------------ --------------- 487 2 0.467607 1 O s 6 0.422149 1 O s 488 1 -0.210485 1 O s 16 0.151985 2 H s 489 21 0.151985 3 H s 490 491 Vector 3 Occ=2.000000D+00 E=-5.149842D-01 Symmetry=b1 492 MO Center= 7.5D-11, -4.0D-13, -1.1D-01, r^2= 7.9D-01 493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 494 ----- ------------ --------------- ----- ------------ --------------- 495 3 0.513997 1 O px 7 0.247229 1 O px 496 16 0.244124 2 H s 21 -0.244124 3 H s 497 17 0.157240 2 H s 22 -0.157240 3 H s 498 499 Vector 4 Occ=2.000000D+00 E=-3.710239D-01 Symmetry=a1 500 MO Center= -1.3D-13, -1.9D-12, 1.9D-01, r^2= 7.0D-01 501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 502 ----- ------------ --------------- ----- ------------ --------------- 503 5 0.552652 1 O pz 6 0.416361 1 O s 504 9 0.364042 1 O pz 2 0.174171 1 O s 505 506 Vector 5 Occ=2.000000D+00 E=-2.919627D-01 Symmetry=b2 507 MO Center= -1.6D-25, 3.6D-12, 9.4D-02, r^2= 5.9D-01 508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 509 ----- ------------ --------------- ----- ------------ --------------- 510 4 0.643967 1 O py 8 0.494567 1 O py 511 512 Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 513 MO Center= -1.8D-11, -6.2D-25, -6.2D-01, r^2= 2.4D+00 514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 515 ----- ------------ --------------- ----- ------------ --------------- 516 6 1.261194 1 O s 17 -0.969306 2 H s 517 22 -0.969306 3 H s 9 -0.469997 1 O pz 518 5 -0.275960 1 O pz 519 520 Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 521 MO Center= -4.6D-12, -2.5D-14, -5.7D-01, r^2= 2.5D+00 522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 523 ----- ------------ --------------- ----- ------------ --------------- 524 17 1.286510 2 H s 22 -1.286510 3 H s 525 7 -0.758485 1 O px 3 -0.410623 1 O px 526 527 Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 528 MO Center= 3.9D-10, 1.5D-13, -2.6D-01, r^2= 1.7D+00 529 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 530 ----- ------------ --------------- ----- ------------ --------------- 531 17 -0.795376 2 H s 22 0.795376 3 H s 532 16 0.770846 2 H s 21 -0.770846 3 H s 533 12 -0.460025 1 O dxz 3 -0.202259 1 O px 534 7 -0.166493 1 O px 535 536 Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 537 MO Center= -3.7D-10, -4.7D-13, -1.7D-01, r^2= 1.5D+00 538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 539 ----- ------------ --------------- ----- ------------ --------------- 540 5 0.647808 1 O pz 17 -0.601436 2 H s 541 22 -0.601436 3 H s 16 0.566893 2 H s 542 21 0.566893 3 H s 9 -0.558050 1 O pz 543 10 0.262150 1 O dxx 6 0.238810 1 O s 544 18 0.164396 2 H px 23 -0.164396 3 H px 545 546 Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 547 MO Center= -2.5D-13, -5.7D-11, 1.1D-01, r^2= 1.1D+00 548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 549 ----- ------------ --------------- ----- ------------ --------------- 550 8 -1.037304 1 O py 4 0.959670 1 O py 551 552 Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 553 MO Center= -7.9D-12, 5.6D-11, 2.6D-01, r^2= 1.5D+00 554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 555 ----- ------------ --------------- ----- ------------ --------------- 556 6 1.350168 1 O s 2 -0.816729 1 O s 557 9 0.807031 1 O pz 5 -0.529853 1 O pz 558 16 0.502430 2 H s 21 0.502430 3 H s 559 17 -0.381526 2 H s 22 -0.381526 3 H s 560 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz 561 562 Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 563 MO Center= -1.3D-11, 1.3D-23, 1.2D-01, r^2= 1.6D+00 564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 565 ----- ------------ --------------- ----- ------------ --------------- 566 7 1.795569 1 O px 17 -0.963662 2 H s 567 22 0.963662 3 H s 3 -0.864461 1 O px 568 12 -0.157552 1 O dxz 16 -0.152362 2 H s 569 21 0.152362 3 H s 570 571 Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 572 MO Center= 1.3D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00 573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 574 ----- ------------ --------------- ----- ------------ --------------- 575 6 3.527322 1 O s 2 -1.425462 1 O s 576 9 -0.990461 1 O pz 17 -0.770199 2 H s 577 22 -0.770199 3 H s 10 -0.625764 1 O dxx 578 5 0.351436 1 O pz 15 -0.333460 1 O dzz 579 16 -0.326676 2 H s 21 -0.326676 3 H s 580 581 Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 582 MO Center= 2.8D-13, 4.1D-13, -1.3D-01, r^2= 7.7D-01 583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 584 ----- ------------ --------------- ----- ------------ --------------- 585 11 1.177966 1 O dxy 19 0.350698 2 H py 586 24 -0.350698 3 H py 587 588 Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 589 MO Center= -6.3D-12, -5.2D-14, 2.5D-02, r^2= 8.4D-01 590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 591 ----- ------------ --------------- ----- ------------ --------------- 592 6 0.901910 1 O s 15 -0.788597 1 O dzz 593 9 -0.519667 1 O pz 2 -0.323895 1 O s 594 10 0.255740 1 O dxx 20 0.248205 2 H pz 595 25 0.248205 3 H pz 13 0.245550 1 O dyy 596 16 -0.237555 2 H s 21 -0.237555 3 H s 597 598 599 center of mass 600 -------------- 601 x = 0.00000000 y = 0.00000000 z = 0.09921406 602 603 moments of inertia (a.u.) 604 ------------------ 605 2.270969023714 0.000000000000 0.000000000000 606 0.000000000000 6.421267634361 0.000000000000 607 0.000000000000 0.000000000000 4.150298610647 608 609 Multipole analysis of the density 610 --------------------------------- 611 612 L x y z total alpha beta nuclear 613 - - - - ----- ----- ---- ------- 614 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 615 616 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 617 1 0 1 0 0.000000 0.000000 0.000000 0.000000 618 1 0 0 1 -0.803751 -0.401875 -0.401875 0.000000 619 620 2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075 621 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 622 2 1 0 1 0.000000 0.000000 0.000000 0.000000 623 2 0 2 0 -5.306780 -2.653390 -2.653390 0.000000 624 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 625 2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839 626 627 628 Parallel integral file used 1 records with 0 large values 629 630 NWChem TDDFT Module 631 ------------------- 632 633 634 TDDFT H2O B3LYP/6-31G** QA TEST 635 636 637 General Information 638 ------------------- 639 No. of orbitals : 50 640 Alpha orbitals : 25 641 Beta orbitals : 25 642 Alpha frozen cores : 0 643 Beta frozen cores : 0 644 Alpha frozen virtuals : 0 645 Beta frozen virtuals : 0 646 Spin multiplicity : 1 647 Number of AO functions : 25 648 Use of symmetry is : off 649 Symmetry adaption is : on 650 Schwarz screening : 0.10D-07 651 652 XC Information 653 -------------- 654 B3LYP Method XC Potential 655 Hartree-Fock (Exact) Exchange 0.20 656 Slater Exchange Functional 0.80 local 657 Becke 1988 Exchange Functional 0.72 non-local 658 Lee-Yang-Parr Correlation Functional 0.81 659 VWN I RPA Correlation Functional 0.19 local 660 661 TDDFT Information 662 ----------------- 663 Calculation type : Tamm-Dancoff TDDFT 664 Wavefunction type : Restricted singlets & triplets 665 No. of electrons : 10 666 Alpha electrons : 5 667 Beta electrons : 5 668 No. of roots : 10 669 Max subspacesize : 6000 670 Max iterations : 100 671 Target root : 1 672 Target symmetry : none 673 Symmetry restriction : off 674 Algorithm : Optimal 675 Davidson threshold : 0.10D-03 676 677 Memory Information 678 ------------------ 679 Available GA space size is 26213775 doubles 680 Available MA space size is 26212684 doubles 681 Length of a trial vector is 100 682 Algorithm : Incore multiple tensor contraction 683 Estimated peak GA usage is 1852875 doubles 684 Estimated peak MA usage is 51000 doubles 685 686 10 smallest eigenvalue differences (eV) 687-------------------------------------------------------- 688 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 689-------------------------------------------------------- 690 1 1 5 6 b2 -0.292 0.065 9.723 691 2 1 4 6 a1 -0.371 0.065 11.874 692 3 1 5 7 a2 -0.292 0.151 12.060 693 4 1 4 7 b1 -0.371 0.151 14.211 694 5 1 3 6 b1 -0.515 0.065 15.792 695 6 1 3 7 a1 -0.515 0.151 18.129 696 7 1 5 8 a2 -0.292 0.757 28.540 697 8 1 2 6 a1 -0.997 0.065 28.916 698 9 1 5 9 b2 -0.292 0.806 29.864 699 10 1 4 8 b1 -0.371 0.757 30.691 700-------------------------------------------------------- 701 702 Entering Davidson iterations 703 Restricted singlet excited states 704 705 Iter NTrls NConv DeltaV DeltaE Time 706 ---- ------ ------ --------- --------- --------- 707 1 10 0 0.24E+00 0.10+100 1.9 708 2 20 0 0.30E-01 0.62E-01 2.0 709 3 30 3 0.61E-02 0.11E-02 1.9 710 4 37 7 0.13E-02 0.42E-04 1.5 711 5 40 10 0.66E-04 0.29E-06 0.8 712 ---- ------ ------ --------- --------- --------- 713 Convergence criterion met 714 715 Ground state a1 -76.419737926699 a.u. 716 717 ---------------------------------------------------------------------------- 718 Root 1 singlet b2 0.295377097 a.u. 8.0376 eV 719 ---------------------------------------------------------------------------- 720 Transition Moments X 0.00000 Y -0.26343 Z -0.00000 721 Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 722 Transition Moments YY 0.00000 YZ 0.07629 ZZ 0.00000 723 Dipole Oscillator Strength 0.01366 724 725 Occ. 5 b2 --- Virt. 6 a1 -0.99951 726 ---------------------------------------------------------------------------- 727 Root 2 singlet a2 0.369342122 a.u. 10.0503 eV 728 ---------------------------------------------------------------------------- 729 Transition Moments X -0.00000 Y -0.00000 Z -0.00000 730 Transition Moments XX -0.00000 XY 0.24181 XZ 0.00000 731 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 732 Dipole Oscillator Strength 0.00000 733 734 Occ. 5 b2 --- Virt. 7 b1 -0.99928 735 ---------------------------------------------------------------------------- 736 Root 3 singlet a1 0.390030664 a.u. 10.6133 eV 737 ---------------------------------------------------------------------------- 738 Transition Moments X 0.00000 Y -0.00000 Z 0.63051 739 Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000 740 Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960 741 Dipole Oscillator Strength 0.10337 742 743 Occ. 3 b1 --- Virt. 7 b1 -0.14371 744 Occ. 4 a1 --- Virt. 6 a1 0.98714 745 ---------------------------------------------------------------------------- 746 Root 4 singlet b1 0.469576735 a.u. 12.7778 eV 747 ---------------------------------------------------------------------------- 748 Transition Moments X 0.49420 Y -0.00000 Z 0.00000 749 Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166 750 Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 751 Dipole Oscillator Strength 0.07646 752 753 Occ. 3 b1 --- Virt. 6 a1 -0.21504 754 Occ. 4 a1 --- Virt. 7 b1 0.97435 755 ---------------------------------------------------------------------------- 756 Root 5 singlet b1 0.535612365 a.u. 14.5748 eV 757 ---------------------------------------------------------------------------- 758 Transition Moments X -1.12071 Y 0.00000 Z 0.00000 759 Transition Moments XX -0.00000 XY -0.00000 XZ 1.01277 760 Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 761 Dipole Oscillator Strength 0.44848 762 763 Occ. 3 b1 --- Virt. 6 a1 -0.97526 764 Occ. 4 a1 --- Virt. 7 b1 -0.21256 765 ---------------------------------------------------------------------------- 766 Root 6 singlet a1 0.663605983 a.u. 18.0576 eV 767 ---------------------------------------------------------------------------- 768 Transition Moments X 0.00000 Y -0.00000 Z 0.75398 769 Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000 770 Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306 771 Dipole Oscillator Strength 0.25150 772 773 Occ. 2 a1 --- Virt. 6 a1 0.09486 774 Occ. 3 b1 --- Virt. 7 b1 0.96292 775 Occ. 4 a1 --- Virt. 6 a1 0.12508 776 Occ. 4 a1 --- Virt. 9 a1 0.10386 777 Occ. 4 a1 --- Virt. 11 a1 -0.08161 778 Occ. 5 b2 --- Virt. 10 b2 0.15800 779 ---------------------------------------------------------------------------- 780 Root 7 singlet a2 0.962306522 a.u. 26.1857 eV 781 ---------------------------------------------------------------------------- 782 Transition Moments X -0.00000 Y -0.00000 Z 0.00000 783 Transition Moments XX 0.00000 XY -0.42398 XZ -0.00000 784 Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 785 Dipole Oscillator Strength 0.00000 786 787 Occ. 5 b2 --- Virt. 8 b1 -0.99956 788 ---------------------------------------------------------------------------- 789 Root 8 singlet b2 1.010100767 a.u. 27.4863 eV 790 ---------------------------------------------------------------------------- 791 Transition Moments X 0.00000 Y 0.40833 Z 0.00000 792 Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 793 Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000 794 Dipole Oscillator Strength 0.11228 795 796 Occ. 5 b2 --- Virt. 9 a1 0.97219 797 Occ. 5 b2 --- Virt. 11 a1 -0.22508 798 ---------------------------------------------------------------------------- 799 Root 9 singlet a1 1.020958429 a.u. 27.7817 eV 800 ---------------------------------------------------------------------------- 801 Transition Moments X 0.00000 Y 0.00000 Z 0.22976 802 Transition Moments XX -0.83086 XY -0.00000 XZ -0.00000 803 Transition Moments YY 0.20565 YZ -0.00000 ZZ -0.50113 804 Dipole Oscillator Strength 0.03593 805 806 Occ. 2 a1 --- Virt. 6 a1 -0.93893 807 Occ. 4 a1 --- Virt. 9 a1 0.13755 808 Occ. 5 b2 --- Virt. 10 b2 0.30541 809 ---------------------------------------------------------------------------- 810 Root 10 singlet b1 1.076371786 a.u. 29.2896 eV 811 ---------------------------------------------------------------------------- 812 Transition Moments X 0.47819 Y 0.00000 Z 0.00000 813 Transition Moments XX 0.00000 XY -0.00000 XZ -0.13747 814 Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 815 Dipole Oscillator Strength 0.16409 816 817 Occ. 2 a1 --- Virt. 7 b1 -0.58185 818 Occ. 3 b1 --- Virt. 9 a1 0.17115 819 Occ. 3 b1 --- Virt. 11 a1 0.07118 820 Occ. 4 a1 --- Virt. 8 b1 0.78998 821 822 Target root = 1 823 Target symmetry = none 824 Ground state energy = -76.419737926699 825 Excitation energy = 0.295377096520 826 Excited state energy = -76.124360830179 827 828 829 10 smallest eigenvalue differences (eV) 830-------------------------------------------------------- 831 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 832-------------------------------------------------------- 833 1 1 5 6 b2 -0.292 0.065 9.723 834 2 1 4 6 a1 -0.371 0.065 11.874 835 3 1 5 7 a2 -0.292 0.151 12.060 836 4 1 4 7 b1 -0.371 0.151 14.211 837 5 1 3 6 b1 -0.515 0.065 15.792 838 6 1 3 7 a1 -0.515 0.151 18.129 839 7 1 5 8 a2 -0.292 0.757 28.540 840 8 1 2 6 a1 -0.997 0.065 28.916 841 9 1 5 9 b2 -0.292 0.806 29.864 842 10 1 4 8 b1 -0.371 0.757 30.691 843-------------------------------------------------------- 844 845 Entering Davidson iterations 846 Restricted triplet excited states 847 848 Iter NTrls NConv DeltaV DeltaE Time 849 ---- ------ ------ --------- --------- --------- 850 1 10 0 0.73E-01 0.10+100 1.9 851 2 20 0 0.32E-01 0.11E-01 1.9 852 3 30 3 0.16E-01 0.31E-02 1.9 853 4 37 7 0.22E-01 0.22E-02 1.5 854 5 40 8 0.53E-02 0.57E-03 0.8 855 6 42 9 0.63E-03 0.19E-04 0.7 856 7 43 10 0.54E-04 0.11E-06 0.5 857 ---- ------ ------ --------- --------- --------- 858 Convergence criterion met 859 860 Ground state a1 -76.419737926699 a.u. 861 862 ---------------------------------------------------------------------------- 863 Root 1 triplet b2 0.267147390 a.u. 7.2695 eV 864 ---------------------------------------------------------------------------- 865 Transition Moments Spin forbidden 866 Oscillator Strength Spin forbidden 867 868 Occ. 5 b2 --- Virt. 6 a1 0.99846 869 ---------------------------------------------------------------------------- 870 Root 2 triplet a1 0.344563422 a.u. 9.3761 eV 871 ---------------------------------------------------------------------------- 872 Transition Moments Spin forbidden 873 Oscillator Strength Spin forbidden 874 875 Occ. 3 b1 --- Virt. 7 b1 0.06686 876 Occ. 4 a1 --- Virt. 6 a1 0.99542 877 Occ. 4 a1 --- Virt. 9 a1 -0.05058 878 ---------------------------------------------------------------------------- 879 Root 3 triplet a2 0.349308062 a.u. 9.5052 eV 880 ---------------------------------------------------------------------------- 881 Transition Moments Spin forbidden 882 Oscillator Strength Spin forbidden 883 884 Occ. 5 b2 --- Virt. 7 b1 -0.99797 885 ---------------------------------------------------------------------------- 886 Root 4 triplet b1 0.418901619 a.u. 11.3989 eV 887 ---------------------------------------------------------------------------- 888 Transition Moments Spin forbidden 889 Oscillator Strength Spin forbidden 890 891 Occ. 3 b1 --- Virt. 6 a1 -0.24097 892 Occ. 4 a1 --- Virt. 7 b1 -0.96674 893 Occ. 4 a1 --- Virt. 8 b1 -0.06489 894 ---------------------------------------------------------------------------- 895 Root 5 triplet b1 0.482245459 a.u. 13.1226 eV 896 ---------------------------------------------------------------------------- 897 Transition Moments Spin forbidden 898 Oscillator Strength Spin forbidden 899 900 Occ. 3 b1 --- Virt. 6 a1 -0.96696 901 Occ. 3 b1 --- Virt. 9 a1 0.05175 902 Occ. 4 a1 --- Virt. 7 b1 0.24346 903 ---------------------------------------------------------------------------- 904 Root 6 triplet a1 0.547157984 a.u. 14.8889 eV 905 ---------------------------------------------------------------------------- 906 Transition Moments Spin forbidden 907 Oscillator Strength Spin forbidden 908 909 Occ. 2 a1 --- Virt. 6 a1 0.05763 910 Occ. 3 b1 --- Virt. 7 b1 -0.99063 911 Occ. 3 b1 --- Virt. 8 b1 -0.07149 912 Occ. 3 b1 --- Virt. 12 b1 -0.05439 913 Occ. 4 a1 --- Virt. 6 a1 0.07162 914 ---------------------------------------------------------------------------- 915 Root 7 triplet a1 0.946721265 a.u. 25.7616 eV 916 ---------------------------------------------------------------------------- 917 Transition Moments Spin forbidden 918 Oscillator Strength Spin forbidden 919 920 Occ. 2 a1 --- Virt. 6 a1 0.87385 921 Occ. 2 a1 --- Virt. 9 a1 -0.06323 922 Occ. 3 b1 --- Virt. 7 b1 0.07834 923 Occ. 3 b1 --- Virt. 8 b1 -0.05758 924 Occ. 3 b1 --- Virt. 12 b1 -0.05417 925 Occ. 4 a1 --- Virt. 9 a1 0.23540 926 Occ. 4 a1 --- Virt. 11 a1 -0.08491 927 Occ. 5 b2 --- Virt. 10 b2 0.39142 928 ---------------------------------------------------------------------------- 929 Root 8 triplet a2 0.949755044 a.u. 25.8442 eV 930 ---------------------------------------------------------------------------- 931 Transition Moments Spin forbidden 932 Oscillator Strength Spin forbidden 933 934 Occ. 5 b2 --- Virt. 8 b1 -0.99852 935 ---------------------------------------------------------------------------- 936 Root 9 triplet b2 0.971912592 a.u. 26.4471 eV 937 ---------------------------------------------------------------------------- 938 Transition Moments Spin forbidden 939 Oscillator Strength Spin forbidden 940 941 Occ. 4 a1 --- Virt. 10 b2 0.12215 942 Occ. 5 b2 --- Virt. 9 a1 0.97740 943 Occ. 5 b2 --- Virt. 11 a1 -0.16502 944 ---------------------------------------------------------------------------- 945 Root 10 triplet a1 0.999273171 a.u. 27.1916 eV 946 ---------------------------------------------------------------------------- 947 Transition Moments Spin forbidden 948 Oscillator Strength Spin forbidden 949 950 Occ. 2 a1 --- Virt. 6 a1 -0.45129 951 Occ. 4 a1 --- Virt. 9 a1 0.18917 952 Occ. 4 a1 --- Virt. 11 a1 -0.18125 953 Occ. 5 b2 --- Virt. 10 b2 0.85139 954 955 Target root = 1 956 Target symmetry = none 957 Ground state energy = -76.419737926699 958 Excitation energy = 0.267147389620 959 Excited state energy = -76.152590537079 960 961 962 Task times cpu: 18.5s wall: 18.6s 963 964 965 NWChem Input Module 966 ------------------- 967 968 969 970 NWChem DFT Module 971 ----------------- 972 973 974 TDDFT H2O B3LYP/6-31G** QA TEST 975 976 977 978 979 Summary of "ao basis" -> "ao basis" (cartesian) 980 ------------------------------------------------------------------------------ 981 Tag Description Shells Functions and Types 982 ---------------- ------------------------------ ------ --------------------- 983 O 6-31G** 6 15 3s2p1d 984 H 6-31G** 3 5 2s1p 985 986 987 Symmetry analysis of basis 988 -------------------------- 989 990 a1 12 991 a2 2 992 b1 7 993 b2 4 994 995 Caching 1-el integrals 996 997 General Information 998 ------------------- 999 SCF calculation type: DFT 1000 Wavefunction type: closed shell. 1001 No. of atoms : 3 1002 No. of electrons : 10 1003 Alpha electrons : 5 1004 Beta electrons : 5 1005 Charge : 0 1006 Spin multiplicity: 1 1007 Use of symmetry is: off; symmetry adaption is: on 1008 Maximum number of iterations: 30 1009 AO basis - number of functions: 25 1010 number of shells: 12 1011 Convergence on energy requested: 1.00D-06 1012 Convergence on density requested: 1.00D-05 1013 Convergence on gradient requested: 5.00D-04 1014 1015 XC Information 1016 -------------- 1017 B3LYP Method XC Potential 1018 Hartree-Fock (Exact) Exchange 0.200 1019 Slater Exchange Functional 0.800 local 1020 Becke 1988 Exchange Functional 0.720 non-local 1021 Lee-Yang-Parr Correlation Functional 0.810 1022 VWN I RPA Correlation Functional 0.190 local 1023 1024 Grid Information 1025 ---------------- 1026 Grid used for XC integration: medium 1027 Radial quadrature: Mura-Knowles 1028 Angular quadrature: Lebedev. 1029 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1030 --- ---------- --------- --------- --------- 1031 O 0.60 49 5.0 434 1032 H 0.35 45 6.0 434 1033 Grid pruning is: on 1034 Number of quadrature shells: 139 1035 Spatial weights used: Erf1 1036 1037 Convergence Information 1038 ----------------------- 1039 Convergence aids based upon iterative change in 1040 total energy or number of iterations. 1041 Levelshifting, if invoked, occurs when the 1042 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1043 DIIS, if invoked, will attempt to extrapolate 1044 using up to (NFOCK): 10 stored Fock matrices. 1045 1046 Damping( 0%) Levelshifting(0.5) DIIS 1047 --------------- ------------------- --------------- 1048 dE on: start ASAP start 1049 dE off: 2 iters 30 iters 30 iters 1050 1051 1052 Screening Tolerance Information 1053 ------------------------------- 1054 Density screening/tol_rho: 1.00D-10 1055 AO Gaussian exp screening on grid/accAOfunc: 14 1056 CD Gaussian exp screening on grid/accCDfunc: 20 1057 XC Gaussian exp screening on grid/accXCfunc: 20 1058 Schwarz screening/accCoul: 1.00D-08 1059 1060 1061 Loading old vectors from job with title : 1062 1063TDDFT H2O B3LYP/6-31G** QA TEST 1064 1065 1066 Symmetry analysis of molecular orbitals - initial 1067 ------------------------------------------------- 1068 1069 Numbering of irreducible representations: 1070 1071 1 a1 2 a2 3 b1 4 b2 1072 1073 Orbital symmetries: 1074 1075 1 a1 2 a1 3 b1 4 a1 5 b2 1076 6 a1 7 b1 8 b1 9 a1 10 b2 1077 11 a1 12 b1 13 a1 14 a2 15 a1 1078 1079 Time after variat. SCF: 18.6 1080 Time prior to 1st pass: 18.6 1081 1082 #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% 1083 1084 1085 Integral file = ./tddft_h2o_dat.aoints.0 1086 Record size in doubles = 65536 No. of integs per rec = 43688 1087 Max. records in memory = 2 Max. records in file = 17697 1088 No. of bits per label = 8 No. of bits per value = 64 1089 1090 1091 Grid_pts file = ./tddft_h2o_dat.gridpts.0 1092 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1093 Max. records in memory = 23 Max. recs in file = 94384 1094 1095 1096 Memory utilization after 1st SCF pass: 1097 Heap Space remaining (MW): 12.69 12691738 1098 Stack Space remaining (MW): 13.11 13106924 1099 1100 convergence iter energy DeltaE RMS-Dens Diis-err time 1101 ---------------- ----- ----------------- --------- --------- --------- ------ 1102 d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.06D-07 7.64D-12 18.8 1103 d= 0,ls=0.0,diis 2 -76.4197379269 1.42D-14 6.71D-08 1.13D-11 19.0 1104 1105 1106 Total DFT energy = -76.419737926854 1107 One electron energy = -123.023468265924 1108 Coulomb energy = 46.835818761085 1109 Exchange-Corr. energy = -9.351529804566 1110 Nuclear repulsion energy = 9.119441382552 1111 1112 Numeric. integr. density = 10.000001105934 1113 1114 Total iterative time = 0.4s 1115 1116 1117 1118 Occupations of the irreducible representations 1119 ---------------------------------------------- 1120 1121 irrep alpha beta 1122 -------- -------- -------- 1123 a1 3.0 3.0 1124 a2 0.0 0.0 1125 b1 1.0 1.0 1126 b2 1.0 1.0 1127 1128 1129 DFT Final Molecular Orbital Analysis 1130 ------------------------------------ 1131 1132 Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 1133 MO Center= -8.5D-22, 1.4D-31, 1.2D-01, r^2= 1.5D-02 1134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1135 ----- ------------ --------------- ----- ------------ --------------- 1136 1 0.992881 1 O s 1137 1138 Vector 2 Occ=2.000000D+00 E=-9.973141D-01 Symmetry=a1 1139 MO Center= -5.4D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01 1140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1141 ----- ------------ --------------- ----- ------------ --------------- 1142 2 0.467607 1 O s 6 0.422148 1 O s 1143 1 -0.210485 1 O s 16 0.151985 2 H s 1144 21 0.151985 3 H s 1145 1146 Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 1147 MO Center= 5.2D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01 1148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1149 ----- ------------ --------------- ----- ------------ --------------- 1150 3 0.513996 1 O px 7 0.247229 1 O px 1151 16 0.244124 2 H s 21 -0.244124 3 H s 1152 17 0.157240 2 H s 22 -0.157240 3 H s 1153 1154 Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 1155 MO Center= -1.1D-18, -1.1D-28, 1.9D-01, r^2= 7.0D-01 1156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1157 ----- ------------ --------------- ----- ------------ --------------- 1158 5 0.552652 1 O pz 6 0.416361 1 O s 1159 9 0.364042 1 O pz 2 0.174171 1 O s 1160 1161 Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 1162 MO Center= -6.5D-13, 7.1D-13, 9.4D-02, r^2= 5.9D-01 1163 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1164 ----- ------------ --------------- ----- ------------ --------------- 1165 4 0.643967 1 O py 8 0.494567 1 O py 1166 1167 Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 1168 MO Center= 1.7D-11, 1.1D-13, -6.2D-01, r^2= 2.4D+00 1169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1170 ----- ------------ --------------- ----- ------------ --------------- 1171 6 1.261195 1 O s 17 -0.969306 2 H s 1172 22 -0.969306 3 H s 9 -0.469996 1 O pz 1173 5 -0.275960 1 O pz 1174 1175 Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 1176 MO Center= -4.2D-11, 7.6D-14, -5.7D-01, r^2= 2.5D+00 1177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1178 ----- ------------ --------------- ----- ------------ --------------- 1179 17 1.286510 2 H s 22 -1.286510 3 H s 1180 7 -0.758485 1 O px 3 -0.410623 1 O px 1181 1182 Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 1183 MO Center= 4.1D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00 1184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1185 ----- ------------ --------------- ----- ------------ --------------- 1186 17 -0.795376 2 H s 22 0.795376 3 H s 1187 16 0.770846 2 H s 21 -0.770846 3 H s 1188 12 -0.460025 1 O dxz 3 -0.202259 1 O px 1189 7 -0.166493 1 O px 1190 1191 Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 1192 MO Center= -3.6D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 1193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1194 ----- ------------ --------------- ----- ------------ --------------- 1195 5 0.647807 1 O pz 17 -0.601436 2 H s 1196 22 -0.601436 3 H s 16 0.566894 2 H s 1197 21 0.566894 3 H s 9 -0.558049 1 O pz 1198 10 0.262150 1 O dxx 6 0.238812 1 O s 1199 18 0.164396 2 H px 23 -0.164396 3 H px 1200 1201 Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 1202 MO Center= -3.2D-13, 1.2D-11, 1.1D-01, r^2= 1.1D+00 1203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1204 ----- ------------ --------------- ----- ------------ --------------- 1205 8 -1.037304 1 O py 4 0.959670 1 O py 1206 1207 Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 1208 MO Center= -1.8D-11, -1.1D-11, 2.6D-01, r^2= 1.5D+00 1209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1210 ----- ------------ --------------- ----- ------------ --------------- 1211 6 1.350166 1 O s 2 -0.816728 1 O s 1212 9 0.807033 1 O pz 5 -0.529854 1 O pz 1213 16 0.502429 2 H s 21 0.502429 3 H s 1214 17 -0.381525 2 H s 22 -0.381525 3 H s 1215 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz 1216 1217 Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 1218 MO Center= -2.6D-12, 1.3D-23, 1.2D-01, r^2= 1.6D+00 1219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1220 ----- ------------ --------------- ----- ------------ --------------- 1221 7 1.795569 1 O px 17 -0.963662 2 H s 1222 22 0.963662 3 H s 3 -0.864461 1 O px 1223 12 -0.157552 1 O dxz 16 -0.152363 2 H s 1224 21 0.152363 3 H s 1225 1226 Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 1227 MO Center= 1.4D-11, 3.0D-13, -3.7D-01, r^2= 1.4D+00 1228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1229 ----- ------------ --------------- ----- ------------ --------------- 1230 6 3.527323 1 O s 2 -1.425462 1 O s 1231 9 -0.990461 1 O pz 17 -0.770199 2 H s 1232 22 -0.770199 3 H s 10 -0.625764 1 O dxx 1233 5 0.351436 1 O pz 15 -0.333460 1 O dzz 1234 16 -0.326676 2 H s 21 -0.326676 3 H s 1235 1236 Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 1237 MO Center= -1.9D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 1238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1239 ----- ------------ --------------- ----- ------------ --------------- 1240 11 1.177966 1 O dxy 19 0.350698 2 H py 1241 24 -0.350698 3 H py 1242 1243 Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 1244 MO Center= -1.6D-12, 4.2D-14, 2.5D-02, r^2= 8.4D-01 1245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1246 ----- ------------ --------------- ----- ------------ --------------- 1247 6 0.901910 1 O s 15 -0.788597 1 O dzz 1248 9 -0.519667 1 O pz 2 -0.323896 1 O s 1249 10 0.255739 1 O dxx 20 0.248206 2 H pz 1250 25 0.248206 3 H pz 13 0.245549 1 O dyy 1251 16 -0.237555 2 H s 21 -0.237555 3 H s 1252 1253 1254 center of mass 1255 -------------- 1256 x = 0.00000000 y = 0.00000000 z = 0.09921406 1257 1258 moments of inertia (a.u.) 1259 ------------------ 1260 2.270969023714 0.000000000000 0.000000000000 1261 0.000000000000 6.421267634361 0.000000000000 1262 0.000000000000 0.000000000000 4.150298610647 1263 1264 Multipole analysis of the density 1265 --------------------------------- 1266 1267 L x y z total alpha beta nuclear 1268 - - - - ----- ----- ---- ------- 1269 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1270 1271 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1272 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1273 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 1274 1275 2 2 0 0 -3.194728 -3.656402 -3.656402 4.118075 1276 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 1277 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 1278 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 1279 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 1280 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 1281 1282 1283 Parallel integral file used 1 records with 0 large values 1284 1285 NWChem TDDFT Module 1286 ------------------- 1287 1288 1289 TDDFT H2O B3LYP/6-31G** QA TEST 1290 1291 1292 General Information 1293 ------------------- 1294 No. of orbitals : 50 1295 Alpha orbitals : 25 1296 Beta orbitals : 25 1297 Alpha frozen cores : 0 1298 Beta frozen cores : 0 1299 Alpha frozen virtuals : 0 1300 Beta frozen virtuals : 0 1301 Spin multiplicity : 1 1302 Number of AO functions : 25 1303 Use of symmetry is : off 1304 Symmetry adaption is : on 1305 Schwarz screening : 0.10D-07 1306 1307 XC Information 1308 -------------- 1309 B3LYP Method XC Potential 1310 Hartree-Fock (Exact) Exchange 0.20 1311 Slater Exchange Functional 0.80 local 1312 Becke 1988 Exchange Functional 0.72 non-local 1313 Lee-Yang-Parr Correlation Functional 0.81 1314 VWN I RPA Correlation Functional 0.19 local 1315 1316 TDDFT Information 1317 ----------------- 1318 Calculation type : Tamm-Dancoff TDDFT 1319 Wavefunction type : Restricted singlets & triplets 1320 No. of electrons : 10 1321 Alpha electrons : 5 1322 Beta electrons : 5 1323 No. of roots : 10 1324 Max subspacesize : 6000 1325 Max iterations : 100 1326 Target root : 1 1327 Target symmetry : none 1328 Symmetry restriction : off 1329 Algorithm : Disk-based multiple tensor contraction 1330 Davidson threshold : 0.10D-03 1331 1332 Memory Information 1333 ------------------ 1334 Available GA space size is 26213775 doubles 1335 Available MA space size is 26212684 doubles 1336 Length of a trial vector is 100 1337 Estimated peak GA usage is 53075 doubles 1338 Estimated peak MA usage is 1301000 doubles 1339 Estimated peak DRA usage is 1800000 doubles 1340 1341 10 smallest eigenvalue differences (eV) 1342-------------------------------------------------------- 1343 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1344-------------------------------------------------------- 1345 1 1 5 6 b2 -0.292 0.065 9.723 1346 2 1 4 6 a1 -0.371 0.065 11.874 1347 3 1 5 7 a2 -0.292 0.151 12.060 1348 4 1 4 7 b1 -0.371 0.151 14.211 1349 5 1 3 6 b1 -0.515 0.065 15.792 1350 6 1 3 7 a1 -0.515 0.151 18.129 1351 7 1 5 8 a2 -0.292 0.757 28.540 1352 8 1 2 6 a1 -0.997 0.065 28.916 1353 9 1 5 9 b2 -0.292 0.806 29.864 1354 10 1 4 8 b1 -0.371 0.757 30.691 1355-------------------------------------------------------- 1356 1357 Entering Davidson iterations 1358 Restricted singlet excited states 1359 1360 Iter NTrls NConv DeltaV DeltaE Time 1361 ---- ------ ------ --------- --------- --------- 1362 1 10 0 0.24E+00 0.10+100 2.0 1363 2 20 0 0.30E-01 0.62E-01 2.0 1364 3 30 3 0.61E-02 0.11E-02 2.0 1365 4 37 7 0.13E-02 0.42E-04 1.5 1366 5 40 10 0.66E-04 0.29E-06 0.9 1367 ---- ------ ------ --------- --------- --------- 1368 Convergence criterion met 1369 1370 Ground state a1 -76.419737926854 a.u. 1371 1372 ---------------------------------------------------------------------------- 1373 Root 1 singlet b2 0.295376754 a.u. 8.0376 eV 1374 ---------------------------------------------------------------------------- 1375 Transition Moments X 0.00000 Y -0.26343 Z 0.00000 1376 Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 1377 Transition Moments YY 0.00000 YZ 0.07629 ZZ -0.00000 1378 Dipole Oscillator Strength 0.01366 1379 1380 Occ. 5 b2 --- Virt. 6 a1 -0.99951 1381 ---------------------------------------------------------------------------- 1382 Root 2 singlet a2 0.369341847 a.u. 10.0503 eV 1383 ---------------------------------------------------------------------------- 1384 Transition Moments X 0.00000 Y -0.00000 Z -0.00000 1385 Transition Moments XX -0.00000 XY 0.24180 XZ -0.00000 1386 Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 1387 Dipole Oscillator Strength 0.00000 1388 1389 Occ. 5 b2 --- Virt. 7 b1 -0.99928 1390 ---------------------------------------------------------------------------- 1391 Root 3 singlet a1 0.390030371 a.u. 10.6133 eV 1392 ---------------------------------------------------------------------------- 1393 Transition Moments X -0.00000 Y -0.00000 Z 0.63051 1394 Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000 1395 Transition Moments YY -0.11256 YZ -0.00000 ZZ -0.47960 1396 Dipole Oscillator Strength 0.10337 1397 1398 Occ. 3 b1 --- Virt. 7 b1 -0.14371 1399 Occ. 4 a1 --- Virt. 6 a1 0.98714 1400 ---------------------------------------------------------------------------- 1401 Root 4 singlet b1 0.469576539 a.u. 12.7778 eV 1402 ---------------------------------------------------------------------------- 1403 Transition Moments X 0.49420 Y 0.00000 Z 0.00000 1404 Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166 1405 Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 1406 Dipole Oscillator Strength 0.07646 1407 1408 Occ. 3 b1 --- Virt. 6 a1 -0.21504 1409 Occ. 4 a1 --- Virt. 7 b1 0.97435 1410 ---------------------------------------------------------------------------- 1411 Root 5 singlet b1 0.535612101 a.u. 14.5748 eV 1412 ---------------------------------------------------------------------------- 1413 Transition Moments X 1.12071 Y -0.00000 Z -0.00000 1414 Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 1415 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 1416 Dipole Oscillator Strength 0.44848 1417 1418 Occ. 3 b1 --- Virt. 6 a1 0.97526 1419 Occ. 4 a1 --- Virt. 7 b1 0.21256 1420 ---------------------------------------------------------------------------- 1421 Root 6 singlet a1 0.663605774 a.u. 18.0576 eV 1422 ---------------------------------------------------------------------------- 1423 Transition Moments X 0.00000 Y -0.00000 Z 0.75398 1424 Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000 1425 Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306 1426 Dipole Oscillator Strength 0.25150 1427 1428 Occ. 2 a1 --- Virt. 6 a1 0.09486 1429 Occ. 3 b1 --- Virt. 7 b1 0.96292 1430 Occ. 4 a1 --- Virt. 6 a1 0.12508 1431 Occ. 4 a1 --- Virt. 9 a1 0.10386 1432 Occ. 4 a1 --- Virt. 11 a1 -0.08161 1433 Occ. 5 b2 --- Virt. 10 b2 0.15800 1434 ---------------------------------------------------------------------------- 1435 Root 7 singlet a2 0.962306208 a.u. 26.1857 eV 1436 ---------------------------------------------------------------------------- 1437 Transition Moments X -0.00000 Y -0.00000 Z -0.00000 1438 Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000 1439 Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 1440 Dipole Oscillator Strength 0.00000 1441 1442 Occ. 5 b2 --- Virt. 8 b1 -0.99956 1443 ---------------------------------------------------------------------------- 1444 Root 8 singlet b2 1.010100569 a.u. 27.4862 eV 1445 ---------------------------------------------------------------------------- 1446 Transition Moments X 0.00000 Y 0.40833 Z -0.00000 1447 Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 1448 Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000 1449 Dipole Oscillator Strength 0.11228 1450 1451 Occ. 5 b2 --- Virt. 9 a1 0.97219 1452 Occ. 5 b2 --- Virt. 11 a1 -0.22508 1453 ---------------------------------------------------------------------------- 1454 Root 9 singlet a1 1.020958106 a.u. 27.7817 eV 1455 ---------------------------------------------------------------------------- 1456 Transition Moments X -0.00000 Y -0.00000 Z -0.22976 1457 Transition Moments XX 0.83086 XY 0.00000 XZ -0.00000 1458 Transition Moments YY -0.20565 YZ -0.00000 ZZ 0.50113 1459 Dipole Oscillator Strength 0.03593 1460 1461 Occ. 2 a1 --- Virt. 6 a1 0.93893 1462 Occ. 4 a1 --- Virt. 9 a1 -0.13755 1463 Occ. 5 b2 --- Virt. 10 b2 -0.30541 1464 ---------------------------------------------------------------------------- 1465 Root 10 singlet b1 1.076371535 a.u. 29.2896 eV 1466 ---------------------------------------------------------------------------- 1467 Transition Moments X 0.47819 Y 0.00000 Z 0.00000 1468 Transition Moments XX 0.00000 XY -0.00000 XZ -0.13748 1469 Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 1470 Dipole Oscillator Strength 0.16409 1471 1472 Occ. 2 a1 --- Virt. 7 b1 -0.58185 1473 Occ. 3 b1 --- Virt. 9 a1 0.17115 1474 Occ. 3 b1 --- Virt. 11 a1 0.07118 1475 Occ. 4 a1 --- Virt. 8 b1 0.78998 1476 1477 Target root = 1 1478 Target symmetry = none 1479 Ground state energy = -76.419737926854 1480 Excitation energy = 0.295376754474 1481 Excited state energy = -76.124361172379 1482 1483 1484 10 smallest eigenvalue differences (eV) 1485-------------------------------------------------------- 1486 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1487-------------------------------------------------------- 1488 1 1 5 6 b2 -0.292 0.065 9.723 1489 2 1 4 6 a1 -0.371 0.065 11.874 1490 3 1 5 7 a2 -0.292 0.151 12.060 1491 4 1 4 7 b1 -0.371 0.151 14.211 1492 5 1 3 6 b1 -0.515 0.065 15.792 1493 6 1 3 7 a1 -0.515 0.151 18.129 1494 7 1 5 8 a2 -0.292 0.757 28.540 1495 8 1 2 6 a1 -0.997 0.065 28.916 1496 9 1 5 9 b2 -0.292 0.806 29.864 1497 10 1 4 8 b1 -0.371 0.757 30.691 1498-------------------------------------------------------- 1499 1500 Entering Davidson iterations 1501 Restricted triplet excited states 1502 1503 Iter NTrls NConv DeltaV DeltaE Time 1504 ---- ------ ------ --------- --------- --------- 1505 1 10 0 0.73E-01 0.10+100 2.0 1506 2 20 0 0.32E-01 0.11E-01 2.0 1507 3 30 3 0.16E-01 0.31E-02 2.0 1508 4 37 7 0.22E-01 0.22E-02 1.5 1509 5 40 8 0.53E-02 0.57E-03 0.9 1510 6 42 9 0.63E-03 0.19E-04 0.7 1511 7 43 10 0.54E-04 0.11E-06 0.6 1512 ---- ------ ------ --------- --------- --------- 1513 Convergence criterion met 1514 1515 Ground state a1 -76.419737926854 a.u. 1516 1517 ---------------------------------------------------------------------------- 1518 Root 1 triplet b2 0.267147049 a.u. 7.2694 eV 1519 ---------------------------------------------------------------------------- 1520 Transition Moments Spin forbidden 1521 Oscillator Strength Spin forbidden 1522 1523 Occ. 5 b2 --- Virt. 6 a1 -0.99846 1524 ---------------------------------------------------------------------------- 1525 Root 2 triplet a1 0.344563209 a.u. 9.3760 eV 1526 ---------------------------------------------------------------------------- 1527 Transition Moments Spin forbidden 1528 Oscillator Strength Spin forbidden 1529 1530 Occ. 3 b1 --- Virt. 7 b1 -0.06686 1531 Occ. 4 a1 --- Virt. 6 a1 -0.99542 1532 Occ. 4 a1 --- Virt. 9 a1 0.05058 1533 ---------------------------------------------------------------------------- 1534 Root 3 triplet a2 0.349307772 a.u. 9.5052 eV 1535 ---------------------------------------------------------------------------- 1536 Transition Moments Spin forbidden 1537 Oscillator Strength Spin forbidden 1538 1539 Occ. 5 b2 --- Virt. 7 b1 0.99797 1540 ---------------------------------------------------------------------------- 1541 Root 4 triplet b1 0.418901449 a.u. 11.3989 eV 1542 ---------------------------------------------------------------------------- 1543 Transition Moments Spin forbidden 1544 Oscillator Strength Spin forbidden 1545 1546 Occ. 3 b1 --- Virt. 6 a1 -0.24097 1547 Occ. 4 a1 --- Virt. 7 b1 -0.96674 1548 Occ. 4 a1 --- Virt. 8 b1 -0.06489 1549 ---------------------------------------------------------------------------- 1550 Root 5 triplet b1 0.482245154 a.u. 13.1226 eV 1551 ---------------------------------------------------------------------------- 1552 Transition Moments Spin forbidden 1553 Oscillator Strength Spin forbidden 1554 1555 Occ. 3 b1 --- Virt. 6 a1 -0.96696 1556 Occ. 3 b1 --- Virt. 9 a1 0.05175 1557 Occ. 4 a1 --- Virt. 7 b1 0.24346 1558 ---------------------------------------------------------------------------- 1559 Root 6 triplet a1 0.547157754 a.u. 14.8889 eV 1560 ---------------------------------------------------------------------------- 1561 Transition Moments Spin forbidden 1562 Oscillator Strength Spin forbidden 1563 1564 Occ. 2 a1 --- Virt. 6 a1 -0.05763 1565 Occ. 3 b1 --- Virt. 7 b1 0.99063 1566 Occ. 3 b1 --- Virt. 8 b1 0.07149 1567 Occ. 3 b1 --- Virt. 12 b1 0.05439 1568 Occ. 4 a1 --- Virt. 6 a1 -0.07162 1569 ---------------------------------------------------------------------------- 1570 Root 7 triplet a1 0.946720987 a.u. 25.7616 eV 1571 ---------------------------------------------------------------------------- 1572 Transition Moments Spin forbidden 1573 Oscillator Strength Spin forbidden 1574 1575 Occ. 2 a1 --- Virt. 6 a1 0.87385 1576 Occ. 2 a1 --- Virt. 9 a1 -0.06323 1577 Occ. 3 b1 --- Virt. 7 b1 0.07834 1578 Occ. 3 b1 --- Virt. 8 b1 -0.05758 1579 Occ. 3 b1 --- Virt. 12 b1 -0.05417 1580 Occ. 4 a1 --- Virt. 9 a1 0.23540 1581 Occ. 4 a1 --- Virt. 11 a1 -0.08491 1582 Occ. 5 b2 --- Virt. 10 b2 0.39142 1583 ---------------------------------------------------------------------------- 1584 Root 8 triplet a2 0.949754726 a.u. 25.8442 eV 1585 ---------------------------------------------------------------------------- 1586 Transition Moments Spin forbidden 1587 Oscillator Strength Spin forbidden 1588 1589 Occ. 5 b2 --- Virt. 8 b1 0.99852 1590 ---------------------------------------------------------------------------- 1591 Root 9 triplet b2 0.971912378 a.u. 26.4471 eV 1592 ---------------------------------------------------------------------------- 1593 Transition Moments Spin forbidden 1594 Oscillator Strength Spin forbidden 1595 1596 Occ. 4 a1 --- Virt. 10 b2 -0.12215 1597 Occ. 5 b2 --- Virt. 9 a1 -0.97740 1598 Occ. 5 b2 --- Virt. 11 a1 0.16502 1599 ---------------------------------------------------------------------------- 1600 Root 10 triplet a1 0.999273022 a.u. 27.1916 eV 1601 ---------------------------------------------------------------------------- 1602 Transition Moments Spin forbidden 1603 Oscillator Strength Spin forbidden 1604 1605 Occ. 2 a1 --- Virt. 6 a1 0.45129 1606 Occ. 4 a1 --- Virt. 9 a1 -0.18917 1607 Occ. 4 a1 --- Virt. 11 a1 0.18125 1608 Occ. 5 b2 --- Virt. 10 b2 -0.85139 1609 1610 Target root = 1 1611 Target symmetry = none 1612 Ground state energy = -76.419737926854 1613 Excitation energy = 0.267147048686 1614 Excited state energy = -76.152590878168 1615 1616 1617 Task times cpu: 18.4s wall: 18.5s 1618 1619 1620 NWChem Input Module 1621 ------------------- 1622 1623 1624 1625 NWChem DFT Module 1626 ----------------- 1627 1628 1629 TDDFT H2O B3LYP/6-31G** QA TEST 1630 1631 1632 1633 1634 Summary of "ao basis" -> "ao basis" (cartesian) 1635 ------------------------------------------------------------------------------ 1636 Tag Description Shells Functions and Types 1637 ---------------- ------------------------------ ------ --------------------- 1638 O 6-31G** 6 15 3s2p1d 1639 H 6-31G** 3 5 2s1p 1640 1641 1642 Symmetry analysis of basis 1643 -------------------------- 1644 1645 a1 12 1646 a2 2 1647 b1 7 1648 b2 4 1649 1650 Caching 1-el integrals 1651 1652 General Information 1653 ------------------- 1654 SCF calculation type: DFT 1655 Wavefunction type: closed shell. 1656 No. of atoms : 3 1657 No. of electrons : 10 1658 Alpha electrons : 5 1659 Beta electrons : 5 1660 Charge : 0 1661 Spin multiplicity: 1 1662 Use of symmetry is: off; symmetry adaption is: on 1663 Maximum number of iterations: 30 1664 AO basis - number of functions: 25 1665 number of shells: 12 1666 Convergence on energy requested: 1.00D-06 1667 Convergence on density requested: 1.00D-05 1668 Convergence on gradient requested: 5.00D-04 1669 1670 XC Information 1671 -------------- 1672 B3LYP Method XC Potential 1673 Hartree-Fock (Exact) Exchange 0.200 1674 Slater Exchange Functional 0.800 local 1675 Becke 1988 Exchange Functional 0.720 non-local 1676 Lee-Yang-Parr Correlation Functional 0.810 1677 VWN I RPA Correlation Functional 0.190 local 1678 1679 Grid Information 1680 ---------------- 1681 Grid used for XC integration: medium 1682 Radial quadrature: Mura-Knowles 1683 Angular quadrature: Lebedev. 1684 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1685 --- ---------- --------- --------- --------- 1686 O 0.60 49 5.0 434 1687 H 0.35 45 6.0 434 1688 Grid pruning is: on 1689 Number of quadrature shells: 139 1690 Spatial weights used: Erf1 1691 1692 Convergence Information 1693 ----------------------- 1694 Convergence aids based upon iterative change in 1695 total energy or number of iterations. 1696 Levelshifting, if invoked, occurs when the 1697 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1698 DIIS, if invoked, will attempt to extrapolate 1699 using up to (NFOCK): 10 stored Fock matrices. 1700 1701 Damping( 0%) Levelshifting(0.5) DIIS 1702 --------------- ------------------- --------------- 1703 dE on: start ASAP start 1704 dE off: 2 iters 30 iters 30 iters 1705 1706 1707 Screening Tolerance Information 1708 ------------------------------- 1709 Density screening/tol_rho: 1.00D-10 1710 AO Gaussian exp screening on grid/accAOfunc: 14 1711 CD Gaussian exp screening on grid/accCDfunc: 20 1712 XC Gaussian exp screening on grid/accXCfunc: 20 1713 Schwarz screening/accCoul: 1.00D-08 1714 1715 1716 Loading old vectors from job with title : 1717 1718TDDFT H2O B3LYP/6-31G** QA TEST 1719 1720 1721 Symmetry analysis of molecular orbitals - initial 1722 ------------------------------------------------- 1723 1724 Numbering of irreducible representations: 1725 1726 1 a1 2 a2 3 b1 4 b2 1727 1728 Orbital symmetries: 1729 1730 1 a1 2 a1 3 b1 4 a1 5 b2 1731 6 a1 7 b1 8 b1 9 a1 10 b2 1732 11 a1 12 b1 13 a1 14 a2 15 a1 1733 1734 Time after variat. SCF: 37.0 1735 Time prior to 1st pass: 37.0 1736 1737 #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% 1738 1739 1740 Integral file = ./tddft_h2o_dat.aoints.0 1741 Record size in doubles = 65536 No. of integs per rec = 43688 1742 Max. records in memory = 2 Max. records in file = 17697 1743 No. of bits per label = 8 No. of bits per value = 64 1744 1745 1746 Grid_pts file = ./tddft_h2o_dat.gridpts.0 1747 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1748 Max. records in memory = 23 Max. recs in file = 94384 1749 1750 1751 Memory utilization after 1st SCF pass: 1752 Heap Space remaining (MW): 12.69 12691738 1753 Stack Space remaining (MW): 13.11 13106924 1754 1755 convergence iter energy DeltaE RMS-Dens Diis-err time 1756 ---------------- ----- ----------------- --------- --------- --------- ------ 1757 d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.17D-08 9.42D-14 37.2 1758 d= 0,ls=0.0,diis 2 -76.4197379269 -2.98D-13 7.62D-09 1.60D-13 37.4 1759 1760 1761 Total DFT energy = -76.419737926855 1762 One electron energy = -123.023474430511 1763 Coulomb energy = 46.835825760308 1764 Exchange-Corr. energy = -9.351530639204 1765 Nuclear repulsion energy = 9.119441382552 1766 1767 Numeric. integr. density = 10.000001105934 1768 1769 Total iterative time = 0.4s 1770 1771 1772 1773 Occupations of the irreducible representations 1774 ---------------------------------------------- 1775 1776 irrep alpha beta 1777 -------- -------- -------- 1778 a1 3.0 3.0 1779 a2 0.0 0.0 1780 b1 1.0 1.0 1781 b2 1.0 1.0 1782 1783 1784 DFT Final Molecular Orbital Analysis 1785 ------------------------------------ 1786 1787 Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 1788 MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02 1789 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1790 ----- ------------ --------------- ----- ------------ --------------- 1791 1 0.992881 1 O s 1792 1793 Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1 1794 MO Center= -5.2D-11, -8.3D-13, -8.7D-02, r^2= 5.0D-01 1795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1796 ----- ------------ --------------- ----- ------------ --------------- 1797 2 0.467607 1 O s 6 0.422148 1 O s 1798 1 -0.210485 1 O s 16 0.151985 2 H s 1799 21 0.151985 3 H s 1800 1801 Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 1802 MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 1803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1804 ----- ------------ --------------- ----- ------------ --------------- 1805 3 0.513996 1 O px 7 0.247229 1 O px 1806 16 0.244124 2 H s 21 -0.244124 3 H s 1807 17 0.157241 2 H s 22 -0.157241 3 H s 1808 1809 Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 1810 MO Center= -2.2D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01 1811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1812 ----- ------------ --------------- ----- ------------ --------------- 1813 5 0.552652 1 O pz 6 0.416361 1 O s 1814 9 0.364042 1 O pz 2 0.174171 1 O s 1815 1816 Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 1817 MO Center= -3.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 1818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1819 ----- ------------ --------------- ----- ------------ --------------- 1820 4 0.643967 1 O py 8 0.494567 1 O py 1821 1822 Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 1823 MO Center= 2.1D-11, 6.2D-14, -6.2D-01, r^2= 2.4D+00 1824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1825 ----- ------------ --------------- ----- ------------ --------------- 1826 6 1.261195 1 O s 17 -0.969306 2 H s 1827 22 -0.969306 3 H s 9 -0.469996 1 O pz 1828 5 -0.275960 1 O pz 1829 1830 Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 1831 MO Center= -6.5D-11, 3.0D-23, -5.7D-01, r^2= 2.5D+00 1832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1833 ----- ------------ --------------- ----- ------------ --------------- 1834 17 1.286510 2 H s 22 -1.286510 3 H s 1835 7 -0.758485 1 O px 3 -0.410623 1 O px 1836 1837 Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 1838 MO Center= 1.9D-11, 3.4D-23, -2.6D-01, r^2= 1.7D+00 1839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1840 ----- ------------ --------------- ----- ------------ --------------- 1841 17 -0.795376 2 H s 22 0.795376 3 H s 1842 16 0.770846 2 H s 21 -0.770846 3 H s 1843 12 -0.460025 1 O dxz 3 -0.202259 1 O px 1844 7 -0.166493 1 O px 1845 1846 Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 1847 MO Center= -1.6D-12, 6.5D-16, -1.7D-01, r^2= 1.5D+00 1848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1849 ----- ------------ --------------- ----- ------------ --------------- 1850 5 0.647807 1 O pz 17 -0.601436 2 H s 1851 22 -0.601436 3 H s 16 0.566894 2 H s 1852 21 0.566894 3 H s 9 -0.558049 1 O pz 1853 10 0.262150 1 O dxx 6 0.238812 1 O s 1854 18 0.164396 2 H px 23 -0.164396 3 H px 1855 1856 Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 1857 MO Center= -7.2D-14, 6.5D-12, 1.1D-01, r^2= 1.1D+00 1858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1859 ----- ------------ --------------- ----- ------------ --------------- 1860 8 -1.037304 1 O py 4 0.959670 1 O py 1861 1862 Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 1863 MO Center= 6.2D-12, -6.9D-12, 2.6D-01, r^2= 1.5D+00 1864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1865 ----- ------------ --------------- ----- ------------ --------------- 1866 6 1.350166 1 O s 2 -0.816728 1 O s 1867 9 0.807033 1 O pz 5 -0.529854 1 O pz 1868 16 0.502429 2 H s 21 0.502429 3 H s 1869 17 -0.381525 2 H s 22 -0.381525 3 H s 1870 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz 1871 1872 Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 1873 MO Center= -5.1D-12, -2.6D-24, 1.2D-01, r^2= 1.6D+00 1874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1875 ----- ------------ --------------- ----- ------------ --------------- 1876 7 1.795569 1 O px 17 -0.963662 2 H s 1877 22 0.963662 3 H s 3 -0.864461 1 O px 1878 12 -0.157552 1 O dxz 16 -0.152363 2 H s 1879 21 0.152363 3 H s 1880 1881 Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 1882 MO Center= 4.0D-12, 4.5D-13, -3.7D-01, r^2= 1.4D+00 1883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1884 ----- ------------ --------------- ----- ------------ --------------- 1885 6 3.527323 1 O s 2 -1.425462 1 O s 1886 9 -0.990461 1 O pz 17 -0.770199 2 H s 1887 22 -0.770199 3 H s 10 -0.625764 1 O dxx 1888 5 0.351436 1 O pz 15 -0.333460 1 O dzz 1889 16 -0.326676 2 H s 21 -0.326676 3 H s 1890 1891 Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 1892 MO Center= 1.8D-12, -2.0D-14, -1.3D-01, r^2= 7.7D-01 1893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1894 ----- ------------ --------------- ----- ------------ --------------- 1895 11 1.177966 1 O dxy 19 0.350698 2 H py 1896 24 -0.350698 3 H py 1897 1898 Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 1899 MO Center= -4.3D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01 1900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1901 ----- ------------ --------------- ----- ------------ --------------- 1902 6 0.901910 1 O s 15 -0.788597 1 O dzz 1903 9 -0.519667 1 O pz 2 -0.323896 1 O s 1904 10 0.255739 1 O dxx 20 0.248206 2 H pz 1905 25 0.248206 3 H pz 13 0.245549 1 O dyy 1906 16 -0.237555 2 H s 21 -0.237555 3 H s 1907 1908 1909 center of mass 1910 -------------- 1911 x = 0.00000000 y = 0.00000000 z = 0.09921406 1912 1913 moments of inertia (a.u.) 1914 ------------------ 1915 2.270969023714 0.000000000000 0.000000000000 1916 0.000000000000 6.421267634361 0.000000000000 1917 0.000000000000 0.000000000000 4.150298610647 1918 1919 Multipole analysis of the density 1920 --------------------------------- 1921 1922 L x y z total alpha beta nuclear 1923 - - - - ----- ----- ---- ------- 1924 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1925 1926 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1927 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1928 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 1929 1930 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 1931 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 1932 2 1 0 1 0.000000 0.000000 0.000000 0.000000 1933 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 1934 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 1935 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 1936 1937 1938 Parallel integral file used 1 records with 0 large values 1939 1940 NWChem TDDFT Module 1941 ------------------- 1942 1943 1944 TDDFT H2O B3LYP/6-31G** QA TEST 1945 1946 1947 General Information 1948 ------------------- 1949 No. of orbitals : 50 1950 Alpha orbitals : 25 1951 Beta orbitals : 25 1952 Alpha frozen cores : 0 1953 Beta frozen cores : 0 1954 Alpha frozen virtuals : 0 1955 Beta frozen virtuals : 0 1956 Spin multiplicity : 1 1957 Number of AO functions : 25 1958 Use of symmetry is : off 1959 Symmetry adaption is : on 1960 Schwarz screening : 0.10D-07 1961 1962 XC Information 1963 -------------- 1964 B3LYP Method XC Potential 1965 Hartree-Fock (Exact) Exchange 0.20 1966 Slater Exchange Functional 0.80 local 1967 Becke 1988 Exchange Functional 0.72 non-local 1968 Lee-Yang-Parr Correlation Functional 0.81 1969 VWN I RPA Correlation Functional 0.19 local 1970 1971 TDDFT Information 1972 ----------------- 1973 Calculation type : TDDFT 1974 Wavefunction type : Restricted singlets & triplets 1975 No. of electrons : 10 1976 Alpha electrons : 5 1977 Beta electrons : 5 1978 No. of roots : 9 1979 Max subspacesize : 5800 1980 Max iterations : 100 1981 Target root : 1 1982 Target symmetry : none 1983 Symmetry restriction : off 1984 Algorithm : Optimal 1985 Davidson threshold : 0.10D-03 1986 1987 Memory Information 1988 ------------------ 1989 Available GA space size is 26213775 doubles 1990 Available MA space size is 26212684 doubles 1991 Length of a trial vector is 100 1992 Algorithm : Incore multiple tensor contraction 1993 Estimated peak GA usage is 2369300 doubles 1994 Estimated peak MA usage is 57600 doubles 1995 1996 9 smallest eigenvalue differences (eV) 1997-------------------------------------------------------- 1998 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1999-------------------------------------------------------- 2000 1 1 5 6 b2 -0.292 0.065 9.723 2001 2 1 4 6 a1 -0.371 0.065 11.874 2002 3 1 5 7 a2 -0.292 0.151 12.060 2003 4 1 4 7 b1 -0.371 0.151 14.211 2004 5 1 3 6 b1 -0.515 0.065 15.792 2005 6 1 3 7 a1 -0.515 0.151 18.129 2006 7 1 5 8 a2 -0.292 0.757 28.540 2007 8 1 2 6 a1 -0.997 0.065 28.916 2008 9 1 5 9 b2 -0.292 0.806 29.864 2009-------------------------------------------------------- 2010 2011 Entering Davidson iterations 2012 Restricted singlet excited states 2013 2014 Iter NTrls NConv DeltaV DeltaE Time 2015 ---- ------ ------ --------- --------- --------- 2016 1 9 0 0.44E+00 0.10+100 1.8 2017 2 27 0 0.52E-01 0.53E-01 3.3 2018 3 45 1 0.12E-01 0.86E-03 3.2 2019 4 61 4 0.24E-02 0.19E-04 2.9 2020 5 71 7 0.40E-03 0.55E-06 2.0 2021 6 75 9 0.66E-04 0.13E-07 1.0 2022 ---- ------ ------ --------- --------- --------- 2023 Convergence criterion met 2024 2025 Ground state a1 -76.419737926855 a.u. 2026 2027 ---------------------------------------------------------------------------- 2028 Root 1 singlet b2 0.294221000 a.u. 8.0062 eV 2029 ---------------------------------------------------------------------------- 2030 Transition Moments X 0.00000 Y -0.26890 Z 0.00000 2031 Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 2032 Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000 2033 Dipole Oscillator Strength 0.01418 2034 2035 Occ. 5 b2 --- Virt. 6 a1 -1.00002 X 2036 ---------------------------------------------------------------------------- 2037 Root 2 singlet a2 0.369097182 a.u. 10.0436 eV 2038 ---------------------------------------------------------------------------- 2039 Transition Moments X -0.00000 Y 0.00000 Z 0.00000 2040 Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 2041 Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 2042 Dipole Oscillator Strength 0.00000 2043 2044 Occ. 5 b2 --- Virt. 7 b1 0.99936 X 2045 ---------------------------------------------------------------------------- 2046 Root 3 singlet a1 0.387064420 a.u. 10.5326 eV 2047 ---------------------------------------------------------------------------- 2048 Transition Moments X -0.00000 Y 0.00000 Z -0.60463 2049 Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000 2050 Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941 2051 Dipole Oscillator Strength 0.09433 2052 2053 Occ. 3 b1 --- Virt. 7 b1 0.11875 X 2054 Occ. 4 a1 --- Virt. 6 a1 -0.99241 X 2055 ---------------------------------------------------------------------------- 2056 Root 4 singlet b1 0.466992132 a.u. 12.7075 eV 2057 ---------------------------------------------------------------------------- 2058 Transition Moments X -0.47326 Y 0.00000 Z -0.00000 2059 Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528 2060 Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 2061 Dipole Oscillator Strength 0.06973 2062 2063 Occ. 3 b1 --- Virt. 6 a1 0.19330 X 2064 Occ. 4 a1 --- Virt. 7 b1 -0.98016 X 2065 ---------------------------------------------------------------------------- 2066 Root 5 singlet b1 0.533227391 a.u. 14.5099 eV 2067 ---------------------------------------------------------------------------- 2068 Transition Moments X 1.05196 Y -0.00000 Z -0.00000 2069 Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330 2070 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 2071 Dipole Oscillator Strength 0.39338 2072 2073 Occ. 3 b1 --- Virt. 6 a1 0.98069 X 2074 Occ. 4 a1 --- Virt. 7 b1 0.19253 X 2075 ---------------------------------------------------------------------------- 2076 Root 6 singlet a1 0.652737975 a.u. 17.7619 eV 2077 ---------------------------------------------------------------------------- 2078 Transition Moments X 0.00000 Y -0.00000 Z 0.68471 2079 Transition Moments XX -1.92244 XY 0.00000 XZ -0.00000 2080 Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365 2081 Dipole Oscillator Strength 0.20401 2082 2083 Occ. 2 a1 --- Virt. 6 a1 0.07438 X 2084 Occ. 3 b1 --- Virt. 7 b1 0.97814 X 2085 Occ. 4 a1 --- Virt. 6 a1 0.11134 X 2086 Occ. 4 a1 --- Virt. 9 a1 0.08439 X 2087 Occ. 4 a1 --- Virt. 11 a1 -0.06625 X 2088 Occ. 5 b2 --- Virt. 10 b2 0.12788 X 2089 ---------------------------------------------------------------------------- 2090 Root 7 singlet a2 0.962204477 a.u. 26.1829 eV 2091 ---------------------------------------------------------------------------- 2092 Transition Moments X -0.00000 Y -0.00000 Z 0.00000 2093 Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000 2094 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 2095 Dipole Oscillator Strength 0.00000 2096 2097 Occ. 5 b2 --- Virt. 8 b1 -0.99958 X 2098 ---------------------------------------------------------------------------- 2099 Root 8 singlet b2 1.009123499 a.u. 27.4597 eV 2100 ---------------------------------------------------------------------------- 2101 Transition Moments X 0.00000 Y 0.39330 Z 0.00000 2102 Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 2103 Transition Moments YY -0.00000 YZ 0.33633 ZZ 0.00000 2104 Dipole Oscillator Strength 0.10406 2105 2106 Occ. 5 b2 --- Virt. 9 a1 0.97515 X 2107 Occ. 5 b2 --- Virt. 11 a1 -0.21394 X 2108 ---------------------------------------------------------------------------- 2109 Root 9 singlet a1 1.018624616 a.u. 27.7182 eV 2110 ---------------------------------------------------------------------------- 2111 Transition Moments X -0.00000 Y -0.00000 Z -0.22039 2112 Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000 2113 Transition Moments YY -0.18701 YZ -0.00000 ZZ 0.47718 2114 Dipole Oscillator Strength 0.03298 2115 2116 Occ. 2 a1 --- Virt. 6 a1 0.94922 X 2117 Occ. 4 a1 --- Virt. 9 a1 -0.12842 X 2118 Occ. 5 b2 --- Virt. 10 b2 -0.27970 X 2119 2120 Target root = 1 2121 Target symmetry = none 2122 Ground state energy = -76.419737926855 2123 Excitation energy = 0.294221000398 2124 Excited state energy = -76.125516926457 2125 2126 2127 9 smallest eigenvalue differences (eV) 2128-------------------------------------------------------- 2129 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2130-------------------------------------------------------- 2131 1 1 5 6 b2 -0.292 0.065 9.723 2132 2 1 4 6 a1 -0.371 0.065 11.874 2133 3 1 5 7 a2 -0.292 0.151 12.060 2134 4 1 4 7 b1 -0.371 0.151 14.211 2135 5 1 3 6 b1 -0.515 0.065 15.792 2136 6 1 3 7 a1 -0.515 0.151 18.129 2137 7 1 5 8 a2 -0.292 0.757 28.540 2138 8 1 2 6 a1 -0.997 0.065 28.916 2139 9 1 5 9 b2 -0.292 0.806 29.864 2140-------------------------------------------------------- 2141 2142 Entering Davidson iterations 2143 Restricted triplet excited states 2144 2145 Iter NTrls NConv DeltaV DeltaE Time 2146 ---- ------ ------ --------- --------- --------- 2147 1 9 0 0.13E+00 0.10+100 1.8 2148 2 27 0 0.67E-01 0.14E-01 3.2 2149 3 45 0 0.26E-01 0.64E-02 3.2 2150 4 62 4 0.56E-02 0.24E-03 3.1 2151 5 72 7 0.65E-03 0.75E-05 2.0 2152 6 76 8 0.14E-03 0.32E-07 1.0 2153 7 78 9 0.43E-04 0.10E-08 0.7 2154 ---- ------ ------ --------- --------- --------- 2155 Convergence criterion met 2156 2157 Ground state a1 -76.419737926855 a.u. 2158 2159 ---------------------------------------------------------------------------- 2160 Root 1 triplet b2 0.265905120 a.u. 7.2356 eV 2161 ---------------------------------------------------------------------------- 2162 Transition Moments Spin forbidden 2163 Oscillator Strength Spin forbidden 2164 2165 Occ. 5 b2 --- Virt. 6 a1 -0.99896 X 2166 ---------------------------------------------------------------------------- 2167 Root 2 triplet a1 0.342027715 a.u. 9.3071 eV 2168 ---------------------------------------------------------------------------- 2169 Transition Moments Spin forbidden 2170 Oscillator Strength Spin forbidden 2171 2172 Occ. 3 b1 --- Virt. 7 b1 0.07910 X 2173 Occ. 4 a1 --- Virt. 6 a1 0.99528 X 2174 Occ. 4 a1 --- Virt. 9 a1 -0.05540 X 2175 ---------------------------------------------------------------------------- 2176 Root 3 triplet a2 0.348121083 a.u. 9.4729 eV 2177 ---------------------------------------------------------------------------- 2178 Transition Moments Spin forbidden 2179 Oscillator Strength Spin forbidden 2180 2181 Occ. 5 b2 --- Virt. 7 b1 -0.99830 X 2182 ---------------------------------------------------------------------------- 2183 Root 4 triplet b1 0.415497570 a.u. 11.3063 eV 2184 ---------------------------------------------------------------------------- 2185 Transition Moments Spin forbidden 2186 Oscillator Strength Spin forbidden 2187 2188 Occ. 3 b1 --- Virt. 6 a1 0.26602 X 2189 Occ. 4 a1 --- Virt. 7 b1 0.96114 X 2190 Occ. 4 a1 --- Virt. 8 b1 0.06943 X 2191 ---------------------------------------------------------------------------- 2192 Root 5 triplet b1 0.480288082 a.u. 13.0693 eV 2193 ---------------------------------------------------------------------------- 2194 Transition Moments Spin forbidden 2195 Oscillator Strength Spin forbidden 2196 2197 Occ. 3 b1 --- Virt. 6 a1 0.96099 X 2198 Occ. 3 b1 --- Virt. 9 a1 -0.05448 X 2199 Occ. 4 a1 --- Virt. 7 b1 -0.26744 X 2200 ---------------------------------------------------------------------------- 2201 Root 6 triplet a1 0.542223017 a.u. 14.7546 eV 2202 ---------------------------------------------------------------------------- 2203 Transition Moments Spin forbidden 2204 Oscillator Strength Spin forbidden 2205 2206 Occ. 2 a1 --- Virt. 6 a1 0.06283 X 2207 Occ. 3 b1 --- Virt. 7 b1 -0.99025 X 2208 Occ. 3 b1 --- Virt. 8 b1 -0.07817 X 2209 Occ. 3 b1 --- Virt. 12 b1 -0.05866 X 2210 Occ. 4 a1 --- Virt. 6 a1 0.08307 X 2211 ---------------------------------------------------------------------------- 2212 Root 7 triplet a1 0.942023329 a.u. 25.6338 eV 2213 ---------------------------------------------------------------------------- 2214 Transition Moments Spin forbidden 2215 Oscillator Strength Spin forbidden 2216 2217 Occ. 2 a1 --- Virt. 6 a1 -0.84757 X 2218 Occ. 2 a1 --- Virt. 9 a1 0.06565 X 2219 Occ. 3 b1 --- Virt. 7 b1 -0.08711 X 2220 Occ. 3 b1 --- Virt. 8 b1 0.07050 X 2221 Occ. 3 b1 --- Virt. 12 b1 0.05956 X 2222 Occ. 4 a1 --- Virt. 9 a1 -0.26129 X 2223 Occ. 4 a1 --- Virt. 11 a1 0.09677 X 2224 Occ. 5 b2 --- Virt. 10 b2 -0.42574 X 2225 ---------------------------------------------------------------------------- 2226 Root 8 triplet a2 0.949236740 a.u. 25.8301 eV 2227 ---------------------------------------------------------------------------- 2228 Transition Moments Spin forbidden 2229 Oscillator Strength Spin forbidden 2230 2231 Occ. 5 b2 --- Virt. 8 b1 -0.99853 X 2232 ---------------------------------------------------------------------------- 2233 Root 9 triplet b2 0.970542370 a.u. 26.4098 eV 2234 ---------------------------------------------------------------------------- 2235 Transition Moments Spin forbidden 2236 Oscillator Strength Spin forbidden 2237 2238 Occ. 4 a1 --- Virt. 10 b2 -0.12892 X 2239 Occ. 5 b2 --- Virt. 9 a1 -0.97615 X 2240 Occ. 5 b2 --- Virt. 11 a1 0.16889 X 2241 2242 Target root = 1 2243 Target symmetry = none 2244 Ground state energy = -76.419737926855 2245 Excitation energy = 0.265905119664 2246 Excited state energy = -76.153832807191 2247 2248 2249 Task times cpu: 29.8s wall: 29.9s 2250 2251 2252 NWChem Input Module 2253 ------------------- 2254 2255 2256 2257 NWChem DFT Module 2258 ----------------- 2259 2260 2261 TDDFT H2O B3LYP/6-31G** QA TEST 2262 2263 2264 2265 2266 Summary of "ao basis" -> "ao basis" (cartesian) 2267 ------------------------------------------------------------------------------ 2268 Tag Description Shells Functions and Types 2269 ---------------- ------------------------------ ------ --------------------- 2270 O 6-31G** 6 15 3s2p1d 2271 H 6-31G** 3 5 2s1p 2272 2273 2274 Symmetry analysis of basis 2275 -------------------------- 2276 2277 a1 12 2278 a2 2 2279 b1 7 2280 b2 4 2281 2282 Caching 1-el integrals 2283 2284 General Information 2285 ------------------- 2286 SCF calculation type: DFT 2287 Wavefunction type: closed shell. 2288 No. of atoms : 3 2289 No. of electrons : 10 2290 Alpha electrons : 5 2291 Beta electrons : 5 2292 Charge : 0 2293 Spin multiplicity: 1 2294 Use of symmetry is: off; symmetry adaption is: on 2295 Maximum number of iterations: 30 2296 AO basis - number of functions: 25 2297 number of shells: 12 2298 Convergence on energy requested: 1.00D-06 2299 Convergence on density requested: 1.00D-05 2300 Convergence on gradient requested: 5.00D-04 2301 2302 XC Information 2303 -------------- 2304 B3LYP Method XC Potential 2305 Hartree-Fock (Exact) Exchange 0.200 2306 Slater Exchange Functional 0.800 local 2307 Becke 1988 Exchange Functional 0.720 non-local 2308 Lee-Yang-Parr Correlation Functional 0.810 2309 VWN I RPA Correlation Functional 0.190 local 2310 2311 Grid Information 2312 ---------------- 2313 Grid used for XC integration: medium 2314 Radial quadrature: Mura-Knowles 2315 Angular quadrature: Lebedev. 2316 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2317 --- ---------- --------- --------- --------- 2318 O 0.60 49 5.0 434 2319 H 0.35 45 6.0 434 2320 Grid pruning is: on 2321 Number of quadrature shells: 139 2322 Spatial weights used: Erf1 2323 2324 Convergence Information 2325 ----------------------- 2326 Convergence aids based upon iterative change in 2327 total energy or number of iterations. 2328 Levelshifting, if invoked, occurs when the 2329 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2330 DIIS, if invoked, will attempt to extrapolate 2331 using up to (NFOCK): 10 stored Fock matrices. 2332 2333 Damping( 0%) Levelshifting(0.5) DIIS 2334 --------------- ------------------- --------------- 2335 dE on: start ASAP start 2336 dE off: 2 iters 30 iters 30 iters 2337 2338 2339 Screening Tolerance Information 2340 ------------------------------- 2341 Density screening/tol_rho: 1.00D-10 2342 AO Gaussian exp screening on grid/accAOfunc: 14 2343 CD Gaussian exp screening on grid/accCDfunc: 20 2344 XC Gaussian exp screening on grid/accXCfunc: 20 2345 Schwarz screening/accCoul: 1.00D-08 2346 2347 2348 Loading old vectors from job with title : 2349 2350TDDFT H2O B3LYP/6-31G** QA TEST 2351 2352 2353 Symmetry analysis of molecular orbitals - initial 2354 ------------------------------------------------- 2355 2356 Numbering of irreducible representations: 2357 2358 1 a1 2 a2 3 b1 4 b2 2359 2360 Orbital symmetries: 2361 2362 1 a1 2 a1 3 b1 4 a1 5 b2 2363 6 a1 7 b1 8 b1 9 a1 10 b2 2364 11 a1 12 b1 13 a1 14 a2 15 a1 2365 2366 Time after variat. SCF: 66.8 2367 Time prior to 1st pass: 66.8 2368 2369 #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% 2370 2371 2372 Integral file = ./tddft_h2o_dat.aoints.0 2373 Record size in doubles = 65536 No. of integs per rec = 43688 2374 Max. records in memory = 2 Max. records in file = 17697 2375 No. of bits per label = 8 No. of bits per value = 64 2376 2377 2378 Grid_pts file = ./tddft_h2o_dat.gridpts.0 2379 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2380 Max. records in memory = 23 Max. recs in file = 94384 2381 2382 2383 Memory utilization after 1st SCF pass: 2384 Heap Space remaining (MW): 12.69 12691738 2385 Stack Space remaining (MW): 13.11 13106924 2386 2387 convergence iter energy DeltaE RMS-Dens Diis-err time 2388 ---------------- ----- ----------------- --------- --------- --------- ------ 2389 d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 8.23D-10 4.32D-16 67.0 2390 d= 0,ls=0.0,diis 2 -76.4197379269 -2.70D-13 5.10D-10 6.61D-16 67.2 2391 2392 2393 Total DFT energy = -76.419737926855 2394 One electron energy = -123.023475209758 2395 Coulomb energy = 46.835826645412 2396 Exchange-Corr. energy = -9.351530745061 2397 Nuclear repulsion energy = 9.119441382552 2398 2399 Numeric. integr. density = 10.000001105934 2400 2401 Total iterative time = 0.4s 2402 2403 2404 2405 Occupations of the irreducible representations 2406 ---------------------------------------------- 2407 2408 irrep alpha beta 2409 -------- -------- -------- 2410 a1 3.0 3.0 2411 a2 0.0 0.0 2412 b1 1.0 1.0 2413 b2 1.0 1.0 2414 2415 2416 DFT Final Molecular Orbital Analysis 2417 ------------------------------------ 2418 2419 Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 2420 MO Center= -2.2D-13, 1.8D-16, 1.2D-01, r^2= 1.5D-02 2421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2422 ----- ------------ --------------- ----- ------------ --------------- 2423 1 0.992881 1 O s 2424 2425 Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1 2426 MO Center= -5.3D-11, -8.0D-13, -8.7D-02, r^2= 5.0D-01 2427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2428 ----- ------------ --------------- ----- ------------ --------------- 2429 2 0.467607 1 O s 6 0.422148 1 O s 2430 1 -0.210485 1 O s 16 0.151985 2 H s 2431 21 0.151985 3 H s 2432 2433 Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 2434 MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 2435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2436 ----- ------------ --------------- ----- ------------ --------------- 2437 3 0.513996 1 O px 7 0.247229 1 O px 2438 16 0.244124 2 H s 21 -0.244124 3 H s 2439 17 0.157241 2 H s 22 -0.157241 3 H s 2440 2441 Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 2442 MO Center= -1.0D-11, 2.6D-24, 1.9D-01, r^2= 7.0D-01 2443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2444 ----- ------------ --------------- ----- ------------ --------------- 2445 5 0.552653 1 O pz 6 0.416361 1 O s 2446 9 0.364042 1 O pz 2 0.174171 1 O s 2447 2448 Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 2449 MO Center= -4.3D-13, 7.4D-13, 9.4D-02, r^2= 5.9D-01 2450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2451 ----- ------------ --------------- ----- ------------ --------------- 2452 4 0.643967 1 O py 8 0.494567 1 O py 2453 2454 Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 2455 MO Center= -4.9D-12, 7.2D-14, -6.2D-01, r^2= 2.4D+00 2456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2457 ----- ------------ --------------- ----- ------------ --------------- 2458 6 1.261195 1 O s 17 -0.969306 2 H s 2459 22 -0.969306 3 H s 9 -0.469996 1 O pz 2460 5 -0.275960 1 O pz 2461 2462 Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 2463 MO Center= -3.8D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00 2464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2465 ----- ------------ --------------- ----- ------------ --------------- 2466 17 1.286510 2 H s 22 -1.286510 3 H s 2467 7 -0.758485 1 O px 3 -0.410623 1 O px 2468 2469 Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 2470 MO Center= 4.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 2471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2472 ----- ------------ --------------- ----- ------------ --------------- 2473 17 -0.795376 2 H s 22 0.795376 3 H s 2474 16 0.770846 2 H s 21 -0.770846 3 H s 2475 12 -0.460025 1 O dxz 3 -0.202259 1 O px 2476 7 -0.166493 1 O px 2477 2478 Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 2479 MO Center= -3.5D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 2480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2481 ----- ------------ --------------- ----- ------------ --------------- 2482 5 0.647807 1 O pz 17 -0.601436 2 H s 2483 22 -0.601436 3 H s 16 0.566894 2 H s 2484 21 0.566894 3 H s 9 -0.558049 1 O pz 2485 10 0.262150 1 O dxx 6 0.238812 1 O s 2486 18 0.164396 2 H px 23 -0.164396 3 H px 2487 2488 Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 2489 MO Center= -4.4D-13, 8.9D-12, 1.1D-01, r^2= 1.1D+00 2490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2491 ----- ------------ --------------- ----- ------------ --------------- 2492 8 -1.037304 1 O py 4 0.959670 1 O py 2493 2494 Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 2495 MO Center= -1.8D-11, -8.4D-12, 2.6D-01, r^2= 1.5D+00 2496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2497 ----- ------------ --------------- ----- ------------ --------------- 2498 6 1.350166 1 O s 2 -0.816728 1 O s 2499 9 0.807033 1 O pz 5 -0.529854 1 O pz 2500 16 0.502429 2 H s 21 0.502429 3 H s 2501 17 -0.381525 2 H s 22 -0.381525 3 H s 2502 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz 2503 2504 Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 2505 MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 2506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2507 ----- ------------ --------------- ----- ------------ --------------- 2508 7 1.795569 1 O px 17 -0.963662 2 H s 2509 22 0.963662 3 H s 3 -0.864461 1 O px 2510 12 -0.157552 1 O dxz 16 -0.152363 2 H s 2511 21 0.152363 3 H s 2512 2513 Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 2514 MO Center= 2.1D-11, 3.9D-13, -3.7D-01, r^2= 1.4D+00 2515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2516 ----- ------------ --------------- ----- ------------ --------------- 2517 6 3.527323 1 O s 2 -1.425462 1 O s 2518 9 -0.990461 1 O pz 17 -0.770199 2 H s 2519 22 -0.770199 3 H s 10 -0.625764 1 O dxx 2520 5 0.351436 1 O pz 15 -0.333460 1 O dzz 2521 16 -0.326676 2 H s 21 -0.326676 3 H s 2522 2523 Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 2524 MO Center= -2.3D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 2525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2526 ----- ------------ --------------- ----- ------------ --------------- 2527 11 1.177966 1 O dxy 19 0.350698 2 H py 2528 24 -0.350698 3 H py 2529 2530 Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 2531 MO Center= -1.4D-13, 4.6D-14, 2.5D-02, r^2= 8.4D-01 2532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2533 ----- ------------ --------------- ----- ------------ --------------- 2534 6 0.901910 1 O s 15 -0.788597 1 O dzz 2535 9 -0.519667 1 O pz 2 -0.323896 1 O s 2536 10 0.255739 1 O dxx 20 0.248206 2 H pz 2537 25 0.248206 3 H pz 13 0.245549 1 O dyy 2538 16 -0.237555 2 H s 21 -0.237555 3 H s 2539 2540 2541 center of mass 2542 -------------- 2543 x = 0.00000000 y = 0.00000000 z = 0.09921406 2544 2545 moments of inertia (a.u.) 2546 ------------------ 2547 2.270969023714 0.000000000000 0.000000000000 2548 0.000000000000 6.421267634361 0.000000000000 2549 0.000000000000 0.000000000000 4.150298610647 2550 2551 Multipole analysis of the density 2552 --------------------------------- 2553 2554 L x y z total alpha beta nuclear 2555 - - - - ----- ----- ---- ------- 2556 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 2557 2558 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 2559 1 0 1 0 0.000000 0.000000 0.000000 0.000000 2560 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 2561 2562 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 2563 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2564 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2565 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 2566 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2567 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 2568 2569 2570 Parallel integral file used 1 records with 0 large values 2571 2572 NWChem TDDFT Module 2573 ------------------- 2574 2575 2576 TDDFT H2O B3LYP/6-31G** QA TEST 2577 2578 2579 General Information 2580 ------------------- 2581 No. of orbitals : 50 2582 Alpha orbitals : 25 2583 Beta orbitals : 25 2584 Alpha frozen cores : 0 2585 Beta frozen cores : 0 2586 Alpha frozen virtuals : 0 2587 Beta frozen virtuals : 0 2588 Spin multiplicity : 1 2589 Number of AO functions : 25 2590 Use of symmetry is : off 2591 Symmetry adaption is : on 2592 Schwarz screening : 0.10D-07 2593 2594 XC Information 2595 -------------- 2596 B3LYP Method XC Potential 2597 Hartree-Fock (Exact) Exchange 0.20 2598 Slater Exchange Functional 0.80 local 2599 Becke 1988 Exchange Functional 0.72 non-local 2600 Lee-Yang-Parr Correlation Functional 0.81 2601 VWN I RPA Correlation Functional 0.19 local 2602 2603 TDDFT Information 2604 ----------------- 2605 Calculation type : TDDFT 2606 Wavefunction type : Restricted singlets & triplets 2607 No. of electrons : 10 2608 Alpha electrons : 5 2609 Beta electrons : 5 2610 No. of roots : 9 2611 Max subspacesize : 5800 2612 Max iterations : 100 2613 Target root : 1 2614 Target symmetry : none 2615 Symmetry restriction : off 2616 Algorithm : Disk-based multiple tensor contraction 2617 Davidson threshold : 0.10D-03 2618 2619 Memory Information 2620 ------------------ 2621 Available GA space size is 26213775 doubles 2622 Available MA space size is 26212684 doubles 2623 Length of a trial vector is 100 2624 Estimated peak GA usage is 49500 doubles 2625 Estimated peak MA usage is 1307600 doubles 2626 Estimated peak DRA usage is 2320000 doubles 2627 2628 9 smallest eigenvalue differences (eV) 2629-------------------------------------------------------- 2630 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2631-------------------------------------------------------- 2632 1 1 5 6 b2 -0.292 0.065 9.723 2633 2 1 4 6 a1 -0.371 0.065 11.874 2634 3 1 5 7 a2 -0.292 0.151 12.060 2635 4 1 4 7 b1 -0.371 0.151 14.211 2636 5 1 3 6 b1 -0.515 0.065 15.792 2637 6 1 3 7 a1 -0.515 0.151 18.129 2638 7 1 5 8 a2 -0.292 0.757 28.540 2639 8 1 2 6 a1 -0.997 0.065 28.916 2640 9 1 5 9 b2 -0.292 0.806 29.864 2641-------------------------------------------------------- 2642 2643 Entering Davidson iterations 2644 Restricted singlet excited states 2645 2646 Iter NTrls NConv DeltaV DeltaE Time 2647 ---- ------ ------ --------- --------- --------- 2648 1 9 0 0.44E+00 0.10+100 1.8 2649 2 27 0 0.52E-01 0.53E-01 3.3 2650 3 45 1 0.12E-01 0.86E-03 3.4 2651 4 61 4 0.24E-02 0.19E-04 3.2 2652 5 71 7 0.40E-03 0.55E-06 2.3 2653 6 75 9 0.66E-04 0.13E-07 1.3 2654 ---- ------ ------ --------- --------- --------- 2655 Convergence criterion met 2656 2657 Ground state a1 -76.419737926855 a.u. 2658 2659 ---------------------------------------------------------------------------- 2660 Root 1 singlet b2 0.294220998 a.u. 8.0062 eV 2661 ---------------------------------------------------------------------------- 2662 Transition Moments X 0.00000 Y -0.26890 Z 0.00000 2663 Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 2664 Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000 2665 Dipole Oscillator Strength 0.01418 2666 2667 Occ. 5 b2 --- Virt. 6 a1 -1.00002 X 2668 ---------------------------------------------------------------------------- 2669 Root 2 singlet a2 0.369097181 a.u. 10.0436 eV 2670 ---------------------------------------------------------------------------- 2671 Transition Moments X -0.00000 Y 0.00000 Z 0.00000 2672 Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 2673 Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 2674 Dipole Oscillator Strength 0.00000 2675 2676 Occ. 5 b2 --- Virt. 7 b1 0.99936 X 2677 ---------------------------------------------------------------------------- 2678 Root 3 singlet a1 0.387064418 a.u. 10.5326 eV 2679 ---------------------------------------------------------------------------- 2680 Transition Moments X -0.00000 Y 0.00000 Z -0.60463 2681 Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000 2682 Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 2683 Dipole Oscillator Strength 0.09433 2684 2685 Occ. 3 b1 --- Virt. 7 b1 0.11875 X 2686 Occ. 4 a1 --- Virt. 6 a1 -0.99241 X 2687 ---------------------------------------------------------------------------- 2688 Root 4 singlet b1 0.466992131 a.u. 12.7075 eV 2689 ---------------------------------------------------------------------------- 2690 Transition Moments X -0.47326 Y -0.00000 Z -0.00000 2691 Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528 2692 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 2693 Dipole Oscillator Strength 0.06973 2694 2695 Occ. 3 b1 --- Virt. 6 a1 0.19330 X 2696 Occ. 4 a1 --- Virt. 7 b1 -0.98016 X 2697 ---------------------------------------------------------------------------- 2698 Root 5 singlet b1 0.533227389 a.u. 14.5099 eV 2699 ---------------------------------------------------------------------------- 2700 Transition Moments X -1.05196 Y 0.00000 Z 0.00000 2701 Transition Moments XX -0.00000 XY -0.00000 XZ 0.96330 2702 Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 2703 Dipole Oscillator Strength 0.39338 2704 2705 Occ. 3 b1 --- Virt. 6 a1 -0.98069 X 2706 Occ. 4 a1 --- Virt. 7 b1 -0.19253 X 2707 ---------------------------------------------------------------------------- 2708 Root 6 singlet a1 0.652737974 a.u. 17.7619 eV 2709 ---------------------------------------------------------------------------- 2710 Transition Moments X -0.00000 Y 0.00000 Z -0.68471 2711 Transition Moments XX 1.92244 XY -0.00000 XZ 0.00000 2712 Transition Moments YY 0.09170 YZ -0.00000 ZZ 0.58365 2713 Dipole Oscillator Strength 0.20401 2714 2715 Occ. 2 a1 --- Virt. 6 a1 -0.07438 X 2716 Occ. 3 b1 --- Virt. 7 b1 -0.97814 X 2717 Occ. 4 a1 --- Virt. 6 a1 -0.11134 X 2718 Occ. 4 a1 --- Virt. 9 a1 -0.08439 X 2719 Occ. 4 a1 --- Virt. 11 a1 0.06625 X 2720 Occ. 5 b2 --- Virt. 10 b2 -0.12788 X 2721 ---------------------------------------------------------------------------- 2722 Root 7 singlet a2 0.962204475 a.u. 26.1829 eV 2723 ---------------------------------------------------------------------------- 2724 Transition Moments X -0.00000 Y -0.00000 Z 0.00000 2725 Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000 2726 Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 2727 Dipole Oscillator Strength 0.00000 2728 2729 Occ. 5 b2 --- Virt. 8 b1 -0.99958 X 2730 ---------------------------------------------------------------------------- 2731 Root 8 singlet b2 1.009123498 a.u. 27.4597 eV 2732 ---------------------------------------------------------------------------- 2733 Transition Moments X -0.00000 Y -0.39330 Z 0.00000 2734 Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 2735 Transition Moments YY 0.00000 YZ -0.33633 ZZ -0.00000 2736 Dipole Oscillator Strength 0.10406 2737 2738 Occ. 5 b2 --- Virt. 9 a1 -0.97515 X 2739 Occ. 5 b2 --- Virt. 11 a1 0.21394 X 2740 ---------------------------------------------------------------------------- 2741 Root 9 singlet a1 1.018624614 a.u. 27.7182 eV 2742 ---------------------------------------------------------------------------- 2743 Transition Moments X 0.00000 Y 0.00000 Z 0.22039 2744 Transition Moments XX -0.78607 XY -0.00000 XZ -0.00000 2745 Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718 2746 Dipole Oscillator Strength 0.03298 2747 2748 Occ. 2 a1 --- Virt. 6 a1 -0.94922 X 2749 Occ. 4 a1 --- Virt. 9 a1 0.12842 X 2750 Occ. 5 b2 --- Virt. 10 b2 0.27970 X 2751 2752 Target root = 1 2753 Target symmetry = none 2754 Ground state energy = -76.419737926855 2755 Excitation energy = 0.294220998343 2756 Excited state energy = -76.125516928512 2757 2758 2759 9 smallest eigenvalue differences (eV) 2760-------------------------------------------------------- 2761 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2762-------------------------------------------------------- 2763 1 1 5 6 b2 -0.292 0.065 9.723 2764 2 1 4 6 a1 -0.371 0.065 11.874 2765 3 1 5 7 a2 -0.292 0.151 12.060 2766 4 1 4 7 b1 -0.371 0.151 14.211 2767 5 1 3 6 b1 -0.515 0.065 15.792 2768 6 1 3 7 a1 -0.515 0.151 18.129 2769 7 1 5 8 a2 -0.292 0.757 28.540 2770 8 1 2 6 a1 -0.997 0.065 28.916 2771 9 1 5 9 b2 -0.292 0.806 29.864 2772-------------------------------------------------------- 2773 2774 Entering Davidson iterations 2775 Restricted triplet excited states 2776 2777 Iter NTrls NConv DeltaV DeltaE Time 2778 ---- ------ ------ --------- --------- --------- 2779 1 9 0 0.13E+00 0.10+100 1.8 2780 2 27 0 0.67E-01 0.14E-01 3.3 2781 3 45 0 0.26E-01 0.64E-02 3.4 2782 4 62 4 0.56E-02 0.24E-03 3.3 2783 5 72 7 0.65E-03 0.75E-05 2.3 2784 6 76 8 0.14E-03 0.32E-07 1.3 2785 7 78 9 0.43E-04 0.10E-08 1.0 2786 ---- ------ ------ --------- --------- --------- 2787 Convergence criterion met 2788 2789 Ground state a1 -76.419737926855 a.u. 2790 2791 ---------------------------------------------------------------------------- 2792 Root 1 triplet b2 0.265905118 a.u. 7.2356 eV 2793 ---------------------------------------------------------------------------- 2794 Transition Moments Spin forbidden 2795 Oscillator Strength Spin forbidden 2796 2797 Occ. 5 b2 --- Virt. 6 a1 0.99896 X 2798 ---------------------------------------------------------------------------- 2799 Root 2 triplet a1 0.342027714 a.u. 9.3071 eV 2800 ---------------------------------------------------------------------------- 2801 Transition Moments Spin forbidden 2802 Oscillator Strength Spin forbidden 2803 2804 Occ. 3 b1 --- Virt. 7 b1 -0.07910 X 2805 Occ. 4 a1 --- Virt. 6 a1 -0.99528 X 2806 Occ. 4 a1 --- Virt. 9 a1 0.05540 X 2807 ---------------------------------------------------------------------------- 2808 Root 3 triplet a2 0.348121082 a.u. 9.4729 eV 2809 ---------------------------------------------------------------------------- 2810 Transition Moments Spin forbidden 2811 Oscillator Strength Spin forbidden 2812 2813 Occ. 5 b2 --- Virt. 7 b1 -0.99830 X 2814 ---------------------------------------------------------------------------- 2815 Root 4 triplet b1 0.415497569 a.u. 11.3063 eV 2816 ---------------------------------------------------------------------------- 2817 Transition Moments Spin forbidden 2818 Oscillator Strength Spin forbidden 2819 2820 Occ. 3 b1 --- Virt. 6 a1 -0.26602 X 2821 Occ. 4 a1 --- Virt. 7 b1 -0.96114 X 2822 Occ. 4 a1 --- Virt. 8 b1 -0.06943 X 2823 ---------------------------------------------------------------------------- 2824 Root 5 triplet b1 0.480288080 a.u. 13.0693 eV 2825 ---------------------------------------------------------------------------- 2826 Transition Moments Spin forbidden 2827 Oscillator Strength Spin forbidden 2828 2829 Occ. 3 b1 --- Virt. 6 a1 -0.96099 X 2830 Occ. 3 b1 --- Virt. 9 a1 0.05448 X 2831 Occ. 4 a1 --- Virt. 7 b1 0.26744 X 2832 ---------------------------------------------------------------------------- 2833 Root 6 triplet a1 0.542223015 a.u. 14.7546 eV 2834 ---------------------------------------------------------------------------- 2835 Transition Moments Spin forbidden 2836 Oscillator Strength Spin forbidden 2837 2838 Occ. 2 a1 --- Virt. 6 a1 0.06283 X 2839 Occ. 3 b1 --- Virt. 7 b1 -0.99025 X 2840 Occ. 3 b1 --- Virt. 8 b1 -0.07817 X 2841 Occ. 3 b1 --- Virt. 12 b1 -0.05866 X 2842 Occ. 4 a1 --- Virt. 6 a1 0.08307 X 2843 ---------------------------------------------------------------------------- 2844 Root 7 triplet a1 0.942023328 a.u. 25.6338 eV 2845 ---------------------------------------------------------------------------- 2846 Transition Moments Spin forbidden 2847 Oscillator Strength Spin forbidden 2848 2849 Occ. 2 a1 --- Virt. 6 a1 0.84757 X 2850 Occ. 2 a1 --- Virt. 9 a1 -0.06565 X 2851 Occ. 3 b1 --- Virt. 7 b1 0.08711 X 2852 Occ. 3 b1 --- Virt. 8 b1 -0.07050 X 2853 Occ. 3 b1 --- Virt. 12 b1 -0.05956 X 2854 Occ. 4 a1 --- Virt. 9 a1 0.26129 X 2855 Occ. 4 a1 --- Virt. 11 a1 -0.09677 X 2856 Occ. 5 b2 --- Virt. 10 b2 0.42574 X 2857 ---------------------------------------------------------------------------- 2858 Root 8 triplet a2 0.949236738 a.u. 25.8301 eV 2859 ---------------------------------------------------------------------------- 2860 Transition Moments Spin forbidden 2861 Oscillator Strength Spin forbidden 2862 2863 Occ. 5 b2 --- Virt. 8 b1 -0.99853 X 2864 ---------------------------------------------------------------------------- 2865 Root 9 triplet b2 0.970542369 a.u. 26.4098 eV 2866 ---------------------------------------------------------------------------- 2867 Transition Moments Spin forbidden 2868 Oscillator Strength Spin forbidden 2869 2870 Occ. 4 a1 --- Virt. 10 b2 0.12892 X 2871 Occ. 5 b2 --- Virt. 9 a1 0.97615 X 2872 Occ. 5 b2 --- Virt. 11 a1 -0.16889 X 2873 2874 Target root = 1 2875 Target symmetry = none 2876 Ground state energy = -76.419737926855 2877 Excitation energy = 0.265905117629 2878 Excited state energy = -76.153832809226 2879 2880 2881 Task times cpu: 32.2s wall: 32.5s 2882 2883 2884 NWChem Input Module 2885 ------------------- 2886 2887 2888 Summary of allocated global arrays 2889----------------------------------- 2890 No active global arrays 2891 2892 2893 2894 GA Statistics for process 0 2895 ------------------------------ 2896 2897 create destroy get put acc scatter gather read&inc 2898calls: 5331 5331 1.74e+06 1.03e+06 9.07e+05 2194 0 3263 2899number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 2900bytes total: 9.17e+08 2.28e+08 5.28e+08 5.00e+03 0.00e+00 2.61e+04 2901bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2902Max memory consumed for GA by this process: 14594400 bytes 2903 2904MA_summarize_allocated_blocks: starting scan ... 2905MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 2906MA usage statistics: 2907 2908 allocation statistics: 2909 heap stack 2910 ---- ----- 2911 current number of blocks 0 0 2912 maximum number of blocks 24 51 2913 current total bytes 0 0 2914 maximum total bytes 3323664 22510872 2915 maximum total K-bytes 3324 22511 2916 maximum total M-bytes 4 23 2917 2918 2919 CITATION 2920 -------- 2921 Please cite the following reference when publishing 2922 results obtained with NWChem: 2923 2924 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 2925 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 2926 E. Apra, T.L. Windus, W.A. de Jong 2927 "NWChem: a comprehensive and scalable open-source 2928 solution for large scale molecular simulations" 2929 Comput. Phys. Commun. 181, 1477 (2010) 2930 doi:10.1016/j.cpc.2010.04.018 2931 2932 AUTHORS 2933 ------- 2934 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 2935 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 2936 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 2937 S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, 2938 V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, 2939 A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, 2940 J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, 2941 J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, 2942 V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 2943 L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, 2944 L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, 2945 K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, 2946 J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, 2947 M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, 2948 J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 2949 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 2950 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 2951 A. T. Wong, Z. Zhang. 2952 2953 Total times cpu: 98.9s wall: 99.5s 2954