1 argument 1 = metagga_li4h4_0_m05_0.nw 2All connections between all procs tested: SUCCESS 3 4 5 6============================== echo of input deck ============================== 7echo 8start metagga_dat 9geometry noautosym 10 li -0.86951255 -0.86951258 -0.86951257 11 h -0.94323913 -0.94323915 0.94323910 12 h -0.94323915 0.94323911 -0.94323918 13 h 0.94323909 -0.94323917 -0.94323918 14 li 0.86951263 0.86951263 -0.86951264 15 li 0.86951266 -0.86951265 0.86951266 16 li -0.86951267 0.86951268 0.86951268 17 h 0.94323913 0.94323913 0.94323914 18end 19 20basis 21 * library "6-311++G(2d,2p)" 22end 23 24dft 25 direct 26 xc xm05 27 maxiter 1000 28end 29 30driver 31 clear 32 maxiter 100 33end 34 35task dft optimize 36task dft frequencies numerical 37================================================================================ 38 39 40 41 42 43 44 Northwest Computational Chemistry Package (NWChem) 6.5 45 ------------------------------------------------------ 46 47 48 Environmental Molecular Sciences Laboratory 49 Pacific Northwest National Laboratory 50 Richland, WA 99352 51 52 Copyright (c) 1994-2013 53 Pacific Northwest National Laboratory 54 Battelle Memorial Institute 55 56 NWChem is an open-source computational chemistry package 57 distributed under the terms of the 58 Educational Community License (ECL) 2.0 59 A copy of the license is included with this distribution 60 in the LICENSE.TXT file 61 62 ACKNOWLEDGMENT 63 -------------- 64 65 This software and its documentation were developed at the 66 EMSL at Pacific Northwest National Laboratory, a multiprogram 67 national laboratory, operated for the U.S. Department of Energy 68 by Battelle under Contract Number DE-AC05-76RL01830. Support 69 for this work was provided by the Department of Energy Office 70 of Biological and Environmental Research, Office of Basic 71 Energy Sciences, and the Office of Advanced Scientific Computing. 72 73 74 Job information 75 --------------- 76 77 hostname = arcen 78 program = /home/d3y133/nwchem-dev/nwchem-dev-2015-01-16/bin/LINUX64/nwchem 79 date = Mon Feb 2 20:35:00 2015 80 81 compiled = Mon_Feb_02_10:11:44_2015 82 source = /home/d3y133/nwchem-dev/nwchem-dev-2015-01-16 83 nwchem branch = Development 84 nwchem revision = 26704 85 ga revision = 10514 86 input = metagga_li4h4_0_m05_0.nw 87 prefix = metagga_dat. 88 data base = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.db 89 status = startup 90 nproc = 4 91 time left = -1s 92 93 94 95 Memory information 96 ------------------ 97 98 heap = 13107196 doubles = 100.0 Mbytes 99 stack = 13107201 doubles = 100.0 Mbytes 100 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 101 total = 52428797 doubles = 400.0 Mbytes 102 verify = yes 103 hardfail = no 104 105 106 Directory information 107 --------------------- 108 109 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir 110 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir 111 112 113 114 115 NWChem Input Module 116 ------------------- 117 118 119 120 Scaling coordinates for geometry "geometry" by 1.889725989 121 (inverse scale = 0.529177249) 122 123 124 ------ 125 auto-z 126 ------ 127 autoz: excessive number of variables 312 128 18 129 130 AUTOZ failed to generate good internal coordinates. 131 Cartesian coordinates will be used in optimizations. 132 133 134 135 Geometry "geometry" -> "" 136 ------------------------- 137 138 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 139 140 No. Tag Charge X Y Z 141 ---- ---------------- ---------- -------------- -------------- -------------- 142 1 li 3.0000 -0.86951256 -0.86951259 -0.86951259 143 2 h 1.0000 -0.94323914 -0.94323916 0.94323908 144 3 h 1.0000 -0.94323916 0.94323910 -0.94323920 145 4 h 1.0000 0.94323908 -0.94323918 -0.94323920 146 5 li 3.0000 0.86951262 0.86951262 -0.86951266 147 6 li 3.0000 0.86951265 -0.86951266 0.86951264 148 7 li 3.0000 -0.86951268 0.86951267 0.86951266 149 8 h 1.0000 0.94323912 0.94323912 0.94323912 150 151 Atomic Mass 152 ----------- 153 154 li 7.016000 155 h 1.007825 156 157 158 Effective nuclear repulsion energy (a.u.) 25.3234783205 159 160 Nuclear Dipole moment (a.u.) 161 ---------------------------- 162 X Y Z 163 ---------------- ---------------- ---------------- 164 -0.0000000000 -0.0000000000 0.0000000000 165 166 167 XYZ format geometry 168 ------------------- 169 8 170 geometry 171 li -0.86951256 -0.86951259 -0.86951259 172 h -0.94323914 -0.94323916 0.94323908 173 h -0.94323916 0.94323910 -0.94323920 174 h 0.94323908 -0.94323918 -0.94323920 175 li 0.86951262 0.86951262 -0.86951266 176 li 0.86951265 -0.86951266 0.86951264 177 li -0.86951268 0.86951267 0.86951266 178 h 0.94323912 0.94323912 0.94323912 179 180 ============================================================================== 181 internuclear distances 182 ------------------------------------------------------------------------------ 183 center one | center two | atomic units | angstroms 184 ------------------------------------------------------------------------------ 185 5 li | 1 li | 4.64750 | 2.45935 186 6 li | 1 li | 4.64750 | 2.45935 187 6 li | 5 li | 4.64750 | 2.45935 188 7 li | 1 li | 4.64750 | 2.45935 189 7 li | 5 li | 4.64750 | 2.45935 190 7 li | 6 li | 4.64750 | 2.45935 191 ------------------------------------------------------------------------------ 192 number of included internuclear distances: 6 193 ============================================================================== 194 195 196 197 ============================================================================== 198 internuclear angles 199 ------------------------------------------------------------------------------ 200 center 1 | center 2 | center 3 | degrees 201 ------------------------------------------------------------------------------ 202 5 li | 1 li | 6 li | 60.00 203 5 li | 1 li | 7 li | 60.00 204 6 li | 1 li | 7 li | 60.00 205 5 li | 1 li | 6 li | 60.00 206 5 li | 1 li | 7 li | 60.00 207 6 li | 5 li | 7 li | 60.00 208 6 li | 1 li | 5 li | 60.00 209 6 li | 1 li | 7 li | 60.00 210 6 li | 5 li | 7 li | 60.00 211 7 li | 1 li | 5 li | 60.00 212 7 li | 1 li | 6 li | 60.00 213 7 li | 5 li | 6 li | 60.00 214 ------------------------------------------------------------------------------ 215 number of included internuclear angles: 12 216 ============================================================================== 217 218 219 220 library name resolved from: environment 221 library file name is: < 222 /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/../src/basis/libraries/> 223 224 225 226 Summary of "ao basis" -> "" (cartesian) 227 ------------------------------------------------------------------------------ 228 Tag Description Shells Functions and Types 229 ---------------- ------------------------------ ------ --------------------- 230 * 6-311++G(2d,2p) on all atoms 231 232 233 234 Deleted DRIVER restart files 235 236 237 238 NWChem Geometry Optimization 239 ---------------------------- 240 241 242 maximum gradient threshold (gmax) = 0.000450 243 rms gradient threshold (grms) = 0.000300 244 maximum cartesian step threshold (xmax) = 0.001800 245 rms cartesian step threshold (xrms) = 0.001200 246 fixed trust radius (trust) = 0.300000 247 maximum step size to saddle (sadstp) = 0.100000 248 energy precision (eprec) = 5.0D-06 249 maximum number of steps (nptopt) = 100 250 initial hessian option (inhess) = 0 251 line search option (linopt) = 1 252 hessian update option (modupd) = 1 253 saddle point option (modsad) = 0 254 initial eigen-mode to follow (moddir) = 0 255 initial variable to follow (vardir) = 0 256 follow first negative mode (firstneg) = T 257 apply conjugacy (opcg) = F 258 source of zmatrix = 259 260 261 ------------------- 262 Energy Minimization 263 ------------------- 264 265 266 Using diagonal initial Hessian 267 268 -------- 269 Step 0 270 -------- 271 272 273 Geometry "geometry" -> "geometry" 274 --------------------------------- 275 276 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 277 278 No. Tag Charge X Y Z 279 ---- ---------------- ---------- -------------- -------------- -------------- 280 1 li 3.0000 -0.86951256 -0.86951259 -0.86951259 281 2 h 1.0000 -0.94323914 -0.94323916 0.94323908 282 3 h 1.0000 -0.94323916 0.94323910 -0.94323920 283 4 h 1.0000 0.94323908 -0.94323918 -0.94323920 284 5 li 3.0000 0.86951262 0.86951262 -0.86951266 285 6 li 3.0000 0.86951265 -0.86951266 0.86951264 286 7 li 3.0000 -0.86951268 0.86951267 0.86951266 287 8 h 1.0000 0.94323912 0.94323912 0.94323912 288 289 Atomic Mass 290 ----------- 291 292 li 7.016000 293 h 1.007825 294 295 296 Effective nuclear repulsion energy (a.u.) 25.3234783205 297 298 Nuclear Dipole moment (a.u.) 299 ---------------------------- 300 X Y Z 301 ---------------- ---------------- ---------------- 302 -0.0000000000 -0.0000000000 0.0000000000 303 304 305 NWChem DFT Module 306 ----------------- 307 308 309 Basis "ao basis" -> "ao basis" (cartesian) 310 ----- 311 li (Lithium) 312 ------------ 313 Exponent Coefficients 314 -------------- --------------------------------------------------------- 315 1 S 9.00460000E+02 0.002287 316 1 S 1.34433000E+02 0.017635 317 1 S 3.04365000E+01 0.087343 318 1 S 8.62639000E+00 0.280977 319 1 S 2.48332000E+00 0.658741 320 1 S 3.03179000E-01 0.118712 321 322 2 S 4.86890000E+00 0.093329 323 2 S 8.56924000E-01 0.943045 324 2 S 2.43227000E-01 -0.002798 325 326 3 P 4.86890000E+00 0.032766 327 3 P 8.56924000E-01 0.159792 328 3 P 2.43227000E-01 0.885667 329 330 4 S 6.35070000E-02 1.000000 331 332 5 P 6.35070000E-02 1.000000 333 334 6 S 2.43683000E-02 1.000000 335 336 7 P 2.43683000E-02 1.000000 337 338 8 S 7.40000000E-03 1.000000 339 340 9 P 7.40000000E-03 1.000000 341 342 10 D 4.00000000E-01 1.000000 343 344 11 D 1.00000000E-01 1.000000 345 346 h (Hydrogen) 347 ------------ 348 Exponent Coefficients 349 -------------- --------------------------------------------------------- 350 1 S 3.38650000E+01 0.025494 351 1 S 5.09479000E+00 0.190373 352 1 S 1.15879000E+00 0.852161 353 354 2 S 3.25840000E-01 1.000000 355 356 3 S 1.02741000E-01 1.000000 357 358 4 S 3.60000000E-02 1.000000 359 360 5 P 1.50000000E+00 1.000000 361 362 6 P 3.75000000E-01 1.000000 363 364 365 366 Summary of "ao basis" -> "ao basis" (cartesian) 367 ------------------------------------------------------------------------------ 368 Tag Description Shells Functions and Types 369 ---------------- ------------------------------ ------ --------------------- 370 li 6-311++G(2d,2p) 11 29 5s4p2d 371 h 6-311++G(2d,2p) 6 10 4s2p 372 373 374 375 376 Summary of "ao basis" -> "ao basis" (cartesian) 377 ------------------------------------------------------------------------------ 378 Tag Description Shells Functions and Types 379 ---------------- ------------------------------ ------ --------------------- 380 li 6-311++G(2d,2p) 11 29 5s4p2d 381 h 6-311++G(2d,2p) 6 10 4s2p 382 383 384 Caching 1-el integrals 385 386 General Information 387 ------------------- 388 SCF calculation type: DFT 389 Wavefunction type: closed shell. 390 No. of atoms : 8 391 No. of electrons : 16 392 Alpha electrons : 8 393 Beta electrons : 8 394 Charge : 0 395 Spin multiplicity: 1 396 Use of symmetry is: off; symmetry adaption is: off 397 Maximum number of iterations: *** 398 This is a Direct SCF calculation. 399 AO basis - number of functions: 156 400 number of shells: 68 401 Convergence on energy requested: 1.00D-06 402 Convergence on density requested: 1.00D-05 403 Convergence on gradient requested: 5.00D-04 404 405 XC Information 406 -------------- 407 M05 metaGGA Exchange Functional 1.000 408 409 Grid Information 410 ---------------- 411 Grid used for XC integration: medium 412 Radial quadrature: Mura-Knowles 413 Angular quadrature: Lebedev. 414 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 415 --- ---------- --------- --------- --------- 416 li 1.45 49 22.0 434 417 h 0.35 45 17.0 434 418 Grid pruning is: on 419 Number of quadrature shells: 376 420 Spatial weights used: Erf1 421 422 Convergence Information 423 ----------------------- 424 Convergence aids based upon iterative change in 425 total energy or number of iterations. 426 Levelshifting, if invoked, occurs when the 427 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 428 DIIS, if invoked, will attempt to extrapolate 429 using up to (NFOCK): 10 stored Fock matrices. 430 431 Damping( 0%) Levelshifting(0.5) DIIS 432 --------------- ------------------- --------------- 433 dE on: start ASAP start 434 dE off: 2 iters *** iters *** iters 435 436 437 Screening Tolerance Information 438 ------------------------------- 439 Density screening/tol_rho: 1.00D-10 440 AO Gaussian exp screening on grid/accAOfunc: 14 441 CD Gaussian exp screening on grid/accCDfunc: 20 442 XC Gaussian exp screening on grid/accXCfunc: 20 443 Schwarz screening/accCoul: 1.00D-08 444 445 446 Superposition of Atomic Density Guess 447 ------------------------------------- 448 449 Sum of atomic energies: -31.72729480 450 451 Non-variational initial energy 452 ------------------------------ 453 454 Total energy = -31.934051 455 1-e energy = -90.491177 456 2-e energy = 33.233648 457 HOMO = -0.380570 458 LUMO = -0.044914 459 460 Time after variat. SCF: 0.4 461 Time prior to 1st pass: 0.4 462 463 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 464 Record size in doubles = 12289 No. of grid_pts per rec = 3070 465 Max. records in memory = 16 Max. recs in file = 253312716 466 467 Grid integrated density: 16.000129732132 468 Requested integration accuracy: 0.10E-05 469 470 Memory utilization after 1st SCF pass: 471 Heap Space remaining (MW): 12.88 12882468 472 Stack Space remaining (MW): 13.11 13106180 473 474 convergence iter energy DeltaE RMS-Dens Diis-err time 475 ---------------- ----- ----------------- --------- --------- --------- ------ 476 d= 0,ls=0.0,diis 1 -32.1025297636 -5.74D+01 1.25D-02 2.79D-01 3.6 477 Grid integrated density: 16.000084103142 478 Requested integration accuracy: 0.10E-05 479 d= 0,ls=0.0,diis 2 -32.0999012243 2.63D-03 1.32D-02 1.59D-01 6.7 480 Grid integrated density: 16.000118759208 481 Requested integration accuracy: 0.10E-05 482 d= 0,ls=0.0,diis 3 -32.1408370358 -4.09D-02 3.51D-03 2.38D-02 9.8 483 Grid integrated density: 16.000110789294 484 Requested integration accuracy: 0.10E-05 485 d= 0,ls=0.0,diis 4 -32.1485818512 -7.74D-03 1.48D-02 1.13D-03 13.0 486 Grid integrated density: 16.000111914613 487 Requested integration accuracy: 0.10E-05 488 d= 0,ls=0.0,diis 5 -32.1488120122 -2.30D-04 4.15D-03 1.06D-04 16.2 489 Grid integrated density: 16.000112946972 490 Requested integration accuracy: 0.10E-05 491 Resetting Diis 492 d= 0,ls=0.0,diis 6 -32.1488334223 -2.14D-05 4.14D-04 7.31D-06 19.3 493 Grid integrated density: 16.000112625598 494 Requested integration accuracy: 0.10E-05 495 d= 0,ls=0.0,diis 7 -32.1488347205 -1.30D-06 1.33D-04 4.85D-07 22.5 496 Grid integrated density: 16.000112724362 497 Requested integration accuracy: 0.10E-05 498 d= 0,ls=0.0,diis 8 -32.1488347459 -2.54D-08 3.99D-05 3.61D-07 25.7 499 Grid integrated density: 16.000112669437 500 Requested integration accuracy: 0.10E-05 501 d= 0,ls=0.0,diis 9 -32.1488348020 -5.61D-08 9.71D-06 5.86D-09 28.9 502 503 504 Total DFT energy = -32.148834801976 505 One electron energy = -92.659991706248 506 Coulomb energy = 43.882285955383 507 Exchange-Corr. energy = -8.694607371597 508 Nuclear repulsion energy = 25.323478320486 509 510 Numeric. integr. density = 16.000112669437 511 512 Total iterative time = 28.5s 513 514 515 516 DFT Final Molecular Orbital Analysis 517 ------------------------------------ 518 519 Vector 1 Occ=2.000000D+00 E=-1.748139D+00 520 MO Center= 6.9D-06, 9.3D-06, 1.1D-05, r^2= 2.4D+00 521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 522 ----- ------------ --------------- ----- ------------ --------------- 523 1 0.310706 1 Li s 60 0.310712 5 Li s 524 89 0.310712 6 Li s 118 0.310713 7 Li s 525 2 0.201533 1 Li s 61 0.201537 5 Li s 526 90 0.201537 6 Li s 119 0.201538 7 Li s 527 528 Vector 2 Occ=2.000000D+00 E=-1.746352D+00 529 MO Center= -2.7D-01, 3.5D-01, 7.9D-01, r^2= 1.6D+00 530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 531 ----- ------------ --------------- ----- ------------ --------------- 532 118 0.503661 7 Li s 89 -0.341411 6 Li s 533 119 0.320321 7 Li s 90 -0.217132 6 Li s 534 131 0.218099 7 Li s 535 536 Vector 3 Occ=2.000000D+00 E=-1.746352D+00 537 MO Center= 7.9D-01, 2.2D-01, -1.5D-01, r^2= 1.7D+00 538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 539 ----- ------------ --------------- ----- ------------ --------------- 540 60 0.477736 5 Li s 89 -0.379582 6 Li s 541 61 0.303833 5 Li s 90 -0.241409 6 Li s 542 73 0.206898 5 Li s 102 -0.164388 6 Li s 543 544 Vector 4 Occ=2.000000D+00 E=-1.746352D+00 545 MO Center= -5.3D-01, -5.7D-01, -6.3D-01, r^2= 1.4D+00 546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 547 ----- ------------ --------------- ----- ------------ --------------- 548 1 0.538930 1 Li s 2 0.342752 1 Li s 549 14 0.233446 1 Li s 60 -0.213032 5 Li s 550 89 -0.177063 6 Li s 551 552 Vector 5 Occ=2.000000D+00 E=-2.235268D-01 553 MO Center= 2.4D-07, 4.3D-07, 6.3D-07, r^2= 3.2D+00 554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 555 ----- ------------ --------------- ----- ------------ --------------- 556 33 -0.168106 2 H s 43 -0.168105 3 H s 557 53 -0.168104 4 H s 150 -0.168109 8 H s 558 6 0.155479 1 Li s 65 0.155481 5 Li s 559 94 0.155481 6 Li s 123 0.155483 7 Li s 560 32 0.150585 2 H s 42 0.150586 3 H s 561 562 Vector 6 Occ=2.000000D+00 E=-1.636731D-01 563 MO Center= 4.9D-01, 5.3D-01, 6.4D-01, r^2= 3.2D+00 564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 565 ----- ------------ --------------- ----- ------------ --------------- 566 14 0.796378 1 Li s 73 -0.342606 5 Li s 567 148 0.274473 8 H s 149 0.256105 8 H s 568 102 -0.254111 6 Li s 131 -0.199660 7 Li s 569 147 0.178382 8 H s 570 571 Vector 7 Occ=2.000000D+00 E=-1.636730D-01 572 MO Center= -7.7D-01, -1.8D-01, 1.2D-01, r^2= 3.5D+00 573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 574 ----- ------------ --------------- ----- ------------ --------------- 575 73 0.694570 5 Li s 102 -0.575371 6 Li s 576 31 0.239772 2 H s 32 0.223720 2 H s 577 41 -0.198633 3 H s 131 -0.187316 7 Li s 578 42 -0.185333 3 H s 30 0.155829 2 H s 579 580 Vector 8 Occ=2.000000D+00 E=-1.636730D-01 581 MO Center= 2.8D-01, -3.5D-01, -7.6D-01, r^2= 3.3D+00 582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 583 ----- ------------ --------------- ----- ------------ --------------- 584 131 0.750996 7 Li s 102 -0.494034 6 Li s 585 51 0.259501 4 H s 52 0.242122 4 H s 586 73 -0.201203 5 Li s 41 -0.170697 3 H s 587 50 0.168650 4 H s 42 -0.159266 3 H s 588 589 Vector 9 Occ=0.000000D+00 E=-5.832780D-02 590 MO Center= -6.3D-06, -9.7D-06, -1.5D-05, r^2= 1.4D+01 591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 592 ----- ------------ --------------- ----- ------------ --------------- 593 10 0.424302 1 Li s 69 0.424569 5 Li s 594 98 0.424675 6 Li s 127 0.424781 7 Li s 595 33 -0.217210 2 H s 43 -0.217214 3 H s 596 53 -0.217220 4 H s 150 -0.217197 8 H s 597 598 Vector 10 Occ=0.000000D+00 E=-4.515782D-02 599 MO Center= -8.3D-01, -9.2D-01, -1.2D+00, r^2= 1.1D+01 600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 601 ----- ------------ --------------- ----- ------------ --------------- 602 10 2.353104 1 Li s 14 1.236332 1 Li s 603 69 -1.114385 5 Li s 98 -0.711835 6 Li s 604 73 -0.585142 5 Li s 127 -0.526702 7 Li s 605 102 -0.374786 6 Li s 131 -0.276402 7 Li s 606 150 0.253786 8 H s 11 0.206326 1 Li px 607 608 Vector 11 Occ=0.000000D+00 E=-4.515755D-02 609 MO Center= 1.3D+00, 3.0D-01, -1.8D-01, r^2= 1.2D+01 610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 611 ----- ------------ --------------- ----- ------------ --------------- 612 69 2.032229 5 Li s 98 -1.719991 6 Li s 613 73 1.062679 5 Li s 102 -0.899210 6 Li s 614 127 -0.616311 7 Li s 131 -0.321899 7 Li s 615 10 0.304160 1 Li s 33 0.219313 2 H s 616 72 0.206144 5 Li pz 101 0.187703 6 Li pz 617 618 Vector 12 Occ=0.000000D+00 E=-4.515741D-02 619 MO Center= -5.2D-01, 6.3D-01, 1.4D+00, r^2= 1.1D+01 620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 621 ----- ------------ --------------- ----- ------------ --------------- 622 127 2.238835 7 Li s 98 -1.484974 6 Li s 623 131 1.167483 7 Li s 102 -0.774164 6 Li s 624 69 -0.546859 5 Li s 73 -0.284952 5 Li s 625 53 0.241749 4 H s 10 -0.207075 1 Li s 626 128 0.207036 7 Li px 129 -0.194503 7 Li py 627 628 Vector 13 Occ=0.000000D+00 E=-3.270380D-03 629 MO Center= 2.5D-06, 8.2D-06, 1.7D-05, r^2= 2.1D+01 630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 631 ----- ------------ --------------- ----- ------------ --------------- 632 13 0.393080 1 Li pz 72 0.392944 5 Li pz 633 101 -0.393501 6 Li pz 130 -0.393459 7 Li pz 634 12 -0.294364 1 Li py 71 0.294679 5 Li py 635 100 -0.294250 6 Li py 129 0.294453 7 Li py 636 105 -0.206203 6 Li pz 134 -0.205912 7 Li pz 637 638 Vector 14 Occ=0.000000D+00 E=-3.270380D-03 639 MO Center= 7.4D-07, 1.2D-05, 1.6D-05, r^2= 2.1D+01 640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 641 ----- ------------ --------------- ----- ------------ --------------- 642 11 0.397044 1 Li px 70 -0.397083 5 Li px 643 99 -0.397092 6 Li px 128 0.396917 7 Li px 644 12 -0.283952 1 Li py 71 0.284125 5 Li py 645 100 -0.284012 6 Li py 129 0.284266 7 Li py 646 15 0.207205 1 Li px 74 -0.207132 5 Li px 647 648 Vector 15 Occ=0.000000D+00 E= 5.851545D-03 649 MO Center= 1.1D+00, 1.3D+00, 1.7D+00, r^2= 4.2D+01 650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 651 ----- ------------ --------------- ----- ------------ --------------- 652 14 34.391397 1 Li s 73 -16.346603 5 Li s 653 102 -10.615810 6 Li s 131 -7.428989 7 Li s 654 15 3.341078 1 Li px 16 3.195511 1 Li py 655 17 2.931408 1 Li pz 74 2.242848 5 Li px 656 75 2.094795 5 Li py 103 1.894636 6 Li px 657 658 Vector 16 Occ=0.000000D+00 E= 5.855366D-03 659 MO Center= -1.9D+00, -3.2D-01, 2.0D-01, r^2= 4.4D+01 660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 661 ----- ------------ --------------- ----- ------------ --------------- 662 73 29.312371 5 Li s 102 -25.762154 6 Li s 663 131 -7.838040 7 Li s 14 4.287820 1 Li s 664 76 3.343051 5 Li pz 105 3.123275 6 Li pz 665 75 -2.776963 5 Li py 104 -2.564319 6 Li py 666 134 2.034726 7 Li pz 74 -1.947538 5 Li px 667 668 Vector 17 Occ=0.000000D+00 E= 5.857458D-03 669 MO Center= 7.9D-01, -9.7D-01, -1.9D+00, r^2= 4.3D+01 670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 671 ----- ------------ --------------- ----- ------------ --------------- 672 131 32.869534 7 Li s 102 -20.604439 6 Li s 673 73 -8.814985 5 Li s 14 -3.450105 1 Li s 674 132 3.365569 7 Li px 133 -3.113780 7 Li py 675 103 2.617758 6 Li px 134 -2.565467 7 Li pz 676 104 -2.369962 6 Li py 74 1.899510 5 Li px 677 678 Vector 18 Occ=0.000000D+00 E= 1.071134D-02 679 MO Center= -4.3D-04, -1.1D-03, -1.7D-03, r^2= 8.3D+01 680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 681 ----- ------------ --------------- ----- ------------ --------------- 682 15 -0.771943 1 Li px 16 -0.772729 1 Li py 683 17 -0.773472 1 Li pz 74 0.766770 5 Li px 684 75 0.765914 5 Li py 76 -0.769283 5 Li pz 685 103 0.765190 6 Li px 104 -0.767097 6 Li py 686 105 0.763659 6 Li pz 132 -0.764329 7 Li px 687 688 Vector 19 Occ=0.000000D+00 E= 1.634613D-02 689 MO Center= -1.8D+00, -2.1D+00, -2.7D+00, r^2= 8.0D+01 690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 691 ----- ------------ --------------- ----- ------------ --------------- 692 14 97.452261 1 Li s 73 -46.327783 5 Li s 693 102 -30.121592 6 Li s 131 -21.001842 7 Li s 694 15 10.480379 1 Li px 16 10.189860 1 Li py 695 17 9.663265 1 Li pz 74 6.300995 5 Li px 696 75 5.998524 5 Li py 103 4.978155 6 Li px 697 698 Vector 20 Occ=0.000000D+00 E= 1.635656D-02 699 MO Center= 3.1D+00, 5.1D-01, -3.3D-01, r^2= 8.5D+01 700 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 701 ----- ------------ --------------- ----- ------------ --------------- 702 73 83.263087 5 Li s 102 -73.188434 6 Li s 703 131 -22.241725 7 Li s 14 12.167544 1 Li s 704 76 9.964037 5 Li pz 105 9.121678 6 Li pz 705 75 -8.813850 5 Li py 104 -8.005866 6 Li py 706 74 -7.146084 5 Li px 103 5.659282 6 Li px 707 708 Vector 21 Occ=0.000000D+00 E= 1.636223D-02 709 MO Center= -1.3D+00, 1.6D+00, 3.1D+00, r^2= 8.1D+01 710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 711 ----- ------------ --------------- ----- ------------ --------------- 712 131 93.505795 7 Li s 102 -58.572267 6 Li s 713 73 -25.065123 5 Li s 132 10.417485 7 Li px 714 14 -9.868937 1 Li s 133 -9.903962 7 Li py 715 134 -8.795554 7 Li pz 103 7.546462 6 Li px 716 104 -7.052182 6 Li py 74 4.795881 5 Li px 717 718 Vector 22 Occ=0.000000D+00 E= 2.893039D-02 719 MO Center= -2.8D-04, -2.5D-04, 1.1D-04, r^2= 7.4D+01 720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 721 ----- ------------ --------------- ----- ------------ --------------- 722 105 -1.249431 6 Li pz 134 -1.249281 7 Li pz 723 17 1.230606 1 Li pz 76 1.223657 5 Li pz 724 74 0.654073 5 Li px 15 -0.645313 1 Li px 725 103 0.642635 6 Li px 132 -0.638324 7 Li px 726 75 0.602111 5 Li py 16 -0.593093 1 Li py 727 728 Vector 23 Occ=0.000000D+00 E= 2.893039D-02 729 MO Center= -5.2D-05, 3.0D-06, -2.1D-04, r^2= 7.4D+01 730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 731 ----- ------------ --------------- ----- ------------ --------------- 732 75 1.092648 5 Li py 133 1.095019 7 Li py 733 16 -1.080954 1 Li py 104 -1.080741 6 Li py 734 15 1.059846 1 Li px 74 -1.056846 5 Li px 735 103 -1.060404 6 Li px 132 1.052361 7 Li px 736 12 0.370435 1 Li py 71 -0.369289 5 Li py 737 738 Vector 24 Occ=0.000000D+00 E= 2.938730D-02 739 MO Center= -2.7D-01, 2.1D-01, -7.6D-02, r^2= 8.5D+01 740 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 741 ----- ------------ --------------- ----- ------------ --------------- 742 132 -8.482166 7 Li px 15 7.911312 1 Li px 743 76 7.700807 5 Li pz 17 -7.465195 1 Li pz 744 133 -4.605736 7 Li py 75 4.496711 5 Li py 745 105 3.480483 6 Li pz 134 -3.245340 7 Li pz 746 73 3.201655 5 Li s 103 -2.945940 6 Li px 747 748 Vector 25 Occ=0.000000D+00 E= 2.938760D-02 749 MO Center= -2.1D-02, -1.9D-01, 2.5D-01, r^2= 8.5D+01 750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 751 ----- ------------ --------------- ----- ------------ --------------- 752 104 -8.448467 6 Li py 16 8.047033 1 Li py 753 134 6.969525 7 Li pz 105 -6.710915 6 Li pz 754 76 5.042307 5 Li pz 17 -4.783447 1 Li pz 755 133 -3.858862 7 Li py 75 3.457839 5 Li py 756 132 3.410479 7 Li px 15 -3.221817 1 Li px 757 758 Vector 26 Occ=0.000000D+00 E= 2.938822D-02 759 MO Center= 3.6D-01, 1.6D-01, 1.0D-01, r^2= 8.5D+01 760 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 761 ----- ------------ --------------- ----- ------------ --------------- 762 74 8.570862 5 Li px 103 -8.569498 6 Li px 763 133 6.841902 7 Li py 75 -6.804895 5 Li py 764 105 4.673166 6 Li pz 134 -4.657511 7 Li pz 765 16 3.915222 1 Li py 104 -3.878293 6 Li py 766 15 -2.136587 1 Li px 132 2.137981 7 Li px 767 768 Vector 27 Occ=0.000000D+00 E= 3.010768D-02 769 MO Center= 9.3D-01, 9.5D-01, 1.2D+00, r^2= 7.1D+01 770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 771 ----- ------------ --------------- ----- ------------ --------------- 772 14 107.359700 1 Li s 73 -49.470149 5 Li s 773 102 -33.342892 6 Li s 131 -24.543355 7 Li s 774 15 9.891880 1 Li px 16 9.341669 1 Li py 775 17 8.543217 1 Li pz 74 6.436263 5 Li px 776 75 6.117212 5 Li py 103 5.437752 6 Li px 777 778 Vector 28 Occ=0.000000D+00 E= 3.012874D-02 779 MO Center= -1.5D+00, -3.7D-01, 8.3D-02, r^2= 7.2D+01 780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 781 ----- ------------ --------------- ----- ------------ --------------- 782 73 92.120423 5 Li s 102 -80.167065 6 Li s 783 131 -24.046835 7 Li s 14 12.094921 1 Li s 784 76 9.549252 5 Li pz 105 9.187839 6 Li pz 785 75 -8.391307 5 Li py 104 -7.370385 6 Li py 786 74 -5.888455 5 Li px 134 5.755762 7 Li pz 787 788 Vector 29 Occ=0.000000D+00 E= 3.013999D-02 789 MO Center= 5.0D-01, -7.7D-01, -1.5D+00, r^2= 7.1D+01 790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 791 ----- ------------ --------------- ----- ------------ --------------- 792 131 102.643587 7 Li s 102 -64.705478 6 Li s 793 73 -28.237440 5 Li s 14 -9.702313 1 Li s 794 132 9.661273 7 Li px 133 -9.144324 7 Li py 795 134 -7.737253 7 Li pz 103 7.660932 6 Li px 796 104 -6.778930 6 Li py 74 5.672354 5 Li px 797 798 Vector 30 Occ=0.000000D+00 E= 3.283392D-02 799 MO Center= 1.3D-03, 3.3D-03, 5.0D-03, r^2= 5.4D+01 800 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 801 ----- ------------ --------------- ----- ------------ --------------- 802 127 1.285050 7 Li s 10 1.277361 1 Li s 803 69 1.281654 5 Li s 98 1.283330 6 Li s 804 105 1.246592 6 Li pz 133 1.247748 7 Li py 805 134 1.250639 7 Li pz 74 1.236547 5 Li px 806 75 1.240192 5 Li py 103 1.240072 6 Li px 807 808 Vector 31 Occ=0.000000D+00 E= 5.217671D-02 809 MO Center= -4.1D-01, -4.6D-01, -6.1D-01, r^2= 6.5D+01 810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 811 ----- ------------ --------------- ----- ------------ --------------- 812 14 153.947070 1 Li s 73 -72.949537 5 Li s 813 102 -47.532195 6 Li s 131 -33.465257 7 Li s 814 15 15.612074 1 Li px 16 15.157256 1 Li py 815 17 14.342462 1 Li pz 10 12.400948 1 Li s 816 74 9.419887 5 Li px 75 8.973124 5 Li py 817 818 Vector 32 Occ=0.000000D+00 E= 5.222440D-02 819 MO Center= 6.9D-01, 1.2D-01, -7.5D-02, r^2= 6.6D+01 820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 821 ----- ------------ --------------- ----- ------------ --------------- 822 73 132.048951 5 Li s 102 -115.717081 6 Li s 823 131 -35.466390 7 Li s 14 19.134549 1 Li s 824 76 14.904847 5 Li pz 105 13.669443 6 Li pz 825 75 -13.176643 5 Li py 104 -11.917431 6 Li py 826 69 10.613328 5 Li s 74 -10.612324 5 Li px 827 828 Vector 33 Occ=0.000000D+00 E= 5.225032D-02 829 MO Center= -2.9D-01, 3.5D-01, 6.9D-01, r^2= 6.6D+01 830 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 831 ----- ------------ --------------- ----- ------------ --------------- 832 131 148.248074 7 Li s 102 -93.233517 6 Li s 833 73 -39.660611 5 Li s 132 15.558943 7 Li px 834 14 -15.353976 1 Li s 133 -14.793145 7 Li py 835 134 -13.089187 7 Li pz 127 11.899457 7 Li s 836 103 11.361937 6 Li px 104 -10.583044 6 Li py 837 838 Vector 34 Occ=0.000000D+00 E= 6.057230D-02 839 MO Center= 1.6D-01, -2.0D-01, -3.9D-01, r^2= 3.6D+01 840 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 841 ----- ------------ --------------- ----- ------------ --------------- 842 17 5.005217 1 Li pz 76 -4.994408 5 Li pz 843 16 -3.911999 1 Li py 104 3.901530 6 Li py 844 74 -3.415871 5 Li px 103 3.408718 6 Li px 845 13 -2.961354 1 Li pz 72 2.963954 5 Li pz 846 12 2.311944 1 Li py 100 -2.314374 6 Li py 847 848 Vector 35 Occ=0.000000D+00 E= 6.057243D-02 849 MO Center= -3.9D-01, -5.9D-02, 3.9D-02, r^2= 3.6D+01 850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 851 ----- ------------ --------------- ----- ------------ --------------- 852 15 5.148804 1 Li px 132 -5.130582 7 Li px 853 16 -3.454204 1 Li py 104 3.451187 6 Li py 854 11 -3.041521 1 Li px 128 3.044800 7 Li px 855 75 2.847845 5 Li py 133 -2.850865 7 Li py 856 105 2.301798 6 Li pz 134 -2.304015 7 Li pz 857 858 Vector 36 Occ=0.000000D+00 E= 6.057266D-02 859 MO Center= 2.3D-01, 2.6D-01, 3.5D-01, r^2= 3.6D+01 860 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 861 ----- ------------ --------------- ----- ------------ --------------- 862 105 4.741924 6 Li pz 134 -4.738542 7 Li pz 863 75 -4.165435 5 Li py 133 4.157443 7 Li py 864 74 3.874533 5 Li px 103 -3.868883 6 Li px 865 101 -2.802776 6 Li pz 130 2.803580 7 Li pz 866 71 2.462612 5 Li py 129 -2.464493 7 Li py 867 868 Vector 37 Occ=0.000000D+00 E= 6.815244D-02 869 MO Center= -3.0D-01, 3.8D-01, 6.3D-01, r^2= 2.7D+01 870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 871 ----- ------------ --------------- ----- ------------ --------------- 872 127 29.113973 7 Li s 98 -16.708423 6 Li s 873 69 -8.921293 5 Li s 53 6.157168 4 H s 874 128 5.858866 7 Li px 129 -5.695521 7 Li py 875 130 -5.461588 7 Li pz 99 3.691089 6 Li px 876 43 -3.532101 3 H s 100 -3.527772 6 Li py 877 878 Vector 38 Occ=0.000000D+00 E= 6.815352D-02 879 MO Center= 6.9D-01, 7.1D-02, -5.0D-02, r^2= 2.7D+01 880 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 881 ----- ------------ --------------- ----- ------------ --------------- 882 69 25.305555 5 Li s 98 -23.259381 6 Li s 883 33 5.349139 2 H s 72 5.279139 5 Li pz 884 127 -5.214773 7 Li s 71 -5.027478 5 Li py 885 43 -4.918798 3 H s 101 4.921383 6 Li pz 886 100 -4.668978 6 Li py 70 -4.484877 5 Li px 887 888 Vector 39 Occ=0.000000D+00 E= 6.815530D-02 889 MO Center= -3.9D-01, -4.6D-01, -5.8D-01, r^2= 2.6D+01 890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 891 ----- ------------ --------------- ----- ------------ --------------- 892 10 29.865778 1 Li s 69 -13.929680 5 Li s 893 98 -9.682000 6 Li s 150 6.310620 8 H s 894 127 -6.248237 7 Li s 11 5.930659 1 Li px 895 12 5.827458 1 Li py 13 5.699695 1 Li pz 896 70 3.144204 5 Li px 71 3.040865 5 Li py 897 898 Vector 40 Occ=0.000000D+00 E= 7.304067D-02 899 MO Center= 2.5D-05, -9.8D-05, 1.1D-05, r^2= 3.7D+01 900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 901 ----- ------------ --------------- ----- ------------ --------------- 902 33 5.178729 2 H s 43 5.177264 3 H s 903 53 5.176195 4 H s 150 5.182148 8 H s 904 127 -3.849646 7 Li s 10 -3.826473 1 Li s 905 69 -3.839883 5 Li s 98 -3.845436 6 Li s 906 11 -2.141091 1 Li px 12 -2.140895 1 Li py 907 908 Vector 41 Occ=0.000000D+00 E= 9.993953D-02 909 MO Center= -1.5D-06, 5.5D-05, 1.1D-04, r^2= 2.2D+01 910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 911 ----- ------------ --------------- ----- ------------ --------------- 912 13 0.836881 1 Li pz 72 0.836824 5 Li pz 913 101 -0.837062 6 Li pz 130 -0.837013 7 Li pz 914 12 -0.746725 1 Li py 71 0.746831 5 Li py 915 100 -0.746632 6 Li py 129 0.746747 7 Li py 916 9 -0.504836 1 Li pz 17 -0.506084 1 Li pz 917 918 Vector 42 Occ=0.000000D+00 E= 9.993953D-02 919 MO Center= 1.4D-05, -3.6D-06, -3.1D-06, r^2= 2.2D+01 920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 921 ----- ------------ --------------- ----- ------------ --------------- 922 11 0.914348 1 Li px 70 -0.914355 5 Li px 923 99 -0.914341 6 Li px 128 0.914306 7 Li px 924 7 -0.551573 1 Li px 15 -0.552434 1 Li px 925 66 0.551591 5 Li px 74 0.552310 5 Li px 926 95 0.551581 6 Li px 103 0.552346 6 Li px 927 928 Vector 43 Occ=0.000000D+00 E= 1.017736D-01 929 MO Center= -7.4D-01, -8.3D-01, -1.1D+00, r^2= 3.6D+01 930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 931 ----- ------------ --------------- ----- ------------ --------------- 932 14 114.196059 1 Li s 73 -54.097693 5 Li s 933 102 -35.314980 6 Li s 131 -24.774658 7 Li s 934 15 10.781324 1 Li px 16 10.391380 1 Li py 935 17 9.698725 1 Li pz 74 6.833978 5 Li px 936 75 6.446646 5 Li py 103 5.602092 6 Li px 937 938 Vector 44 Occ=0.000000D+00 E= 1.017984D-01 939 MO Center= 1.2D+00, 2.1D-01, -1.4D-01, r^2= 3.7D+01 940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 941 ----- ------------ --------------- ----- ------------ --------------- 942 73 97.951035 5 Li s 102 -85.998098 6 Li s 943 131 -26.094132 7 Li s 14 14.145200 1 Li s 944 76 10.545601 5 Li pz 105 9.762754 6 Li pz 945 75 -9.069070 5 Li py 104 -8.278404 6 Li py 946 74 -6.862945 5 Li px 134 5.833736 7 Li pz 947 948 Vector 45 Occ=0.000000D+00 E= 1.018120D-01 949 MO Center= -5.0D-01, 6.2D-01, 1.2D+00, r^2= 3.6D+01 950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 951 ----- ------------ --------------- ----- ------------ --------------- 952 131 110.101885 7 Li s 102 -69.018356 6 Li s 953 73 -29.606359 5 Li s 14 -11.481718 1 Li s 954 132 10.843040 7 Li px 133 -10.179156 7 Li py 955 134 -8.730355 7 Li pz 103 8.155707 6 Li px 956 104 -7.487541 6 Li py 74 5.573442 5 Li px 957 958 Vector 46 Occ=0.000000D+00 E= 1.030746D-01 959 MO Center= 2.9D-03, 7.8D-03, 1.2D-02, r^2= 3.9D+01 960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 961 ----- ------------ --------------- ----- ------------ --------------- 962 10 1.841808 1 Li s 69 1.843236 5 Li s 963 98 1.843730 6 Li s 127 1.844395 7 Li s 964 6 -1.163738 1 Li s 65 -1.155973 5 Li s 965 134 1.159008 7 Li pz 94 -1.153121 6 Li s 966 133 1.152991 7 Li py 105 1.145727 6 Li pz 967 968 Vector 47 Occ=0.000000D+00 E= 1.293533D-01 969 MO Center= 3.0D-01, 3.3D-01, 4.5D-01, r^2= 2.6D+01 970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 971 ----- ------------ --------------- ----- ------------ --------------- 972 10 36.422118 1 Li s 14 17.537488 1 Li s 973 69 -17.389504 5 Li s 98 -10.821181 6 Li s 974 73 -8.400797 5 Li s 127 -8.058694 7 Li s 975 150 -7.362626 8 H s 11 6.313314 1 Li px 976 12 6.028238 1 Li py 13 5.350797 1 Li pz 977 978 Vector 48 Occ=0.000000D+00 E= 1.293846D-01 979 MO Center= -4.9D-01, -1.1D-01, 6.7D-02, r^2= 2.6D+01 980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 981 ----- ------------ --------------- ----- ------------ --------------- 982 69 31.458291 5 Li s 98 -26.446027 6 Li s 983 73 15.294753 5 Li s 102 -12.871054 6 Li s 984 127 -9.906352 7 Li s 72 6.684125 5 Li pz 985 33 -6.342699 2 H s 101 6.210572 6 Li pz 986 43 5.292233 3 H s 71 -5.150776 5 Li py 987 988 Vector 49 Occ=0.000000D+00 E= 1.294008D-01 989 MO Center= 1.8D-01, -2.2D-01, -5.1D-01, r^2= 2.6D+01 990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 991 ----- ------------ --------------- ----- ------------ --------------- 992 127 34.554214 7 Li s 98 -23.267220 6 Li s 993 131 16.900777 7 Li s 102 -11.361255 6 Li s 994 69 -8.177695 5 Li s 53 -6.925135 4 H s 995 128 6.453184 7 Li px 129 -5.937381 7 Li py 996 99 5.408686 6 Li px 100 -4.892317 6 Li py 997 998 Vector 50 Occ=0.000000D+00 E= 1.306883D-01 999 MO Center= -5.1D-04, -1.0D-03, -1.6D-03, r^2= 2.4D+01 1000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1001 ----- ------------ --------------- ----- ------------ --------------- 1002 33 14.939175 2 H s 43 14.950474 3 H s 1003 53 14.959387 4 H s 150 14.911969 8 H s 1004 98 -11.106676 6 Li s 127 -11.150270 7 Li s 1005 69 -11.050709 5 Li s 10 -10.916760 1 Li s 1006 130 3.307612 7 Li pz 70 3.287854 5 Li px 1007 1008 Vector 51 Occ=0.000000D+00 E= 1.675002D-01 1009 MO Center= 2.3D-01, 2.4D-01, 2.7D-01, r^2= 2.1D+01 1010 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1011 ----- ------------ --------------- ----- ------------ --------------- 1012 101 3.115203 6 Li pz 130 -3.115380 7 Li pz 1013 71 -2.923528 5 Li py 129 2.923977 7 Li py 1014 70 2.892727 5 Li px 99 -2.893023 6 Li px 1015 105 -2.641991 6 Li pz 134 2.641689 7 Li pz 1016 75 2.479260 5 Li py 133 -2.478515 7 Li py 1017 1018 Vector 52 Occ=0.000000D+00 E= 1.675002D-01 1019 MO Center= -3.0D-01, -1.6D-01, 9.2D-02, r^2= 2.2D+01 1020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1021 ----- ------------ --------------- ----- ------------ --------------- 1022 11 3.398488 1 Li px 128 -3.399549 7 Li px 1023 15 -2.882566 1 Li px 132 2.880875 7 Li px 1024 12 -2.844699 1 Li py 100 2.844968 6 Li py 1025 16 2.411685 1 Li py 104 -2.411128 6 Li py 1026 7 -2.360133 1 Li px 124 2.359525 7 Li px 1027 1028 Vector 53 Occ=0.000000D+00 E= 1.675002D-01 1029 MO Center= 6.5D-02, -7.6D-02, -3.7D-01, r^2= 2.1D+01 1030 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1031 ----- ------------ --------------- ----- ------------ --------------- 1032 13 3.611997 1 Li pz 72 -3.612692 5 Li pz 1033 17 -3.062581 1 Li pz 76 3.061437 5 Li pz 1034 9 -2.507943 1 Li pz 68 2.507631 5 Li pz 1035 12 -2.283061 1 Li py 100 2.283690 6 Li py 1036 70 -2.019052 5 Li px 99 2.019665 6 Li px 1037 1038 Vector 54 Occ=0.000000D+00 E= 1.789532D-01 1039 MO Center= 6.8D-02, 7.7D-02, 1.0D-01, r^2= 2.2D+01 1040 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1041 ----- ------------ --------------- ----- ------------ --------------- 1042 14 49.462450 1 Li s 73 -23.639312 5 Li s 1043 102 -15.205167 6 Li s 131 -10.618046 7 Li s 1044 10 -5.614531 1 Li s 150 -5.547409 8 H s 1045 15 5.170256 1 Li px 16 5.039346 1 Li py 1046 17 4.799223 1 Li pz 149 3.074323 8 H s 1047 1048 Vector 55 Occ=0.000000D+00 E= 1.789576D-01 1049 MO Center= -1.2D-01, -1.9D-02, 1.2D-02, r^2= 2.2D+01 1050 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1051 ----- ------------ --------------- ----- ------------ --------------- 1052 73 42.351575 5 Li s 102 -37.284074 6 Li s 1053 131 -11.399227 7 Li s 14 6.331694 1 Li s 1054 76 4.864297 5 Li pz 69 -4.801802 5 Li s 1055 33 -4.748297 2 H s 105 4.448853 6 Li pz 1056 75 -4.361307 5 Li py 98 4.227173 6 Li s 1057 1058 Vector 56 Occ=0.000000D+00 E= 1.789601D-01 1059 MO Center= 4.8D-02, -5.8D-02, -1.1D-01, r^2= 2.2D+01 1060 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1061 ----- ------------ --------------- ----- ------------ --------------- 1062 131 47.688508 7 Li s 102 -29.905911 6 Li s 1063 73 -12.738460 5 Li s 127 -5.403303 7 Li s 1064 53 -5.345927 4 H s 132 5.131122 7 Li px 1065 14 -5.044100 1 Li s 133 -4.913144 7 Li py 1066 134 -4.425435 7 Li pz 103 3.670242 6 Li px 1067 1068 Vector 57 Occ=0.000000D+00 E= 2.029817D-01 1069 MO Center= -9.8D-02, -1.1D-01, -1.5D-01, r^2= 1.7D+01 1070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1071 ----- ------------ --------------- ----- ------------ --------------- 1072 14 45.363421 1 Li s 73 -22.746659 5 Li s 1073 10 15.981666 1 Li s 102 -12.978883 6 Li s 1074 131 -9.637962 7 Li s 6 -8.161273 1 Li s 1075 69 -8.013252 5 Li s 98 -4.572600 6 Li s 1076 15 4.352965 1 Li px 16 4.241857 1 Li py 1077 1078 Vector 58 Occ=0.000000D+00 E= 2.029867D-01 1079 MO Center= 1.6D-01, 3.7D-02, -2.1D-02, r^2= 1.7D+01 1080 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1081 ----- ------------ --------------- ----- ------------ --------------- 1082 73 39.015278 5 Li s 102 -33.004336 6 Li s 1083 69 13.734810 5 Li s 131 -13.302117 7 Li s 1084 98 -11.619074 6 Li s 14 7.291134 1 Li s 1085 65 -7.011984 5 Li s 94 5.931966 6 Li s 1086 127 -4.682682 7 Li s 76 4.259239 5 Li pz 1087 1088 Vector 59 Occ=0.000000D+00 E= 2.029895D-01 1089 MO Center= -6.1D-02, 7.0D-02, 1.7D-01, r^2= 1.7D+01 1090 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1091 ----- ------------ --------------- ----- ------------ --------------- 1092 131 43.162938 7 Li s 102 -29.560478 6 Li s 1093 127 15.188857 7 Li s 98 -10.402641 6 Li s 1094 73 -9.534039 5 Li s 123 -7.753213 7 Li s 1095 94 5.310083 6 Li s 132 4.310184 7 Li px 1096 124 -4.149155 7 Li px 133 -4.129799 7 Li py 1097 1098 Vector 60 Occ=0.000000D+00 E= 2.337354D-01 1099 MO Center= -1.1D-05, -2.1D-05, -3.1D-05, r^2= 1.1D+01 1100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1101 ----- ------------ --------------- ----- ------------ --------------- 1102 33 10.634315 2 H s 43 10.634378 3 H s 1103 53 10.634425 4 H s 150 10.634121 8 H s 1104 10 -7.509046 1 Li s 69 -7.510144 5 Li s 1105 98 -7.510395 6 Li s 127 -7.510680 7 Li s 1106 11 -1.703783 1 Li px 12 -1.703748 1 Li py 1107 1108 Vector 61 Occ=0.000000D+00 E= 2.917934D-01 1109 MO Center= 2.9D-06, -6.3D-06, 2.2D-06, r^2= 1.2D+01 1110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1111 ----- ------------ --------------- ----- ------------ --------------- 1112 33 4.643642 2 H s 43 4.643684 3 H s 1113 53 4.643706 4 H s 150 4.643545 8 H s 1114 10 -3.104564 1 Li s 69 -3.105440 5 Li s 1115 98 -3.105705 6 Li s 127 -3.106091 7 Li s 1116 32 -2.991073 2 H s 42 -2.991045 3 H s 1117 1118 Vector 62 Occ=0.000000D+00 E= 2.991122D-01 1119 MO Center= 2.3D-06, 2.3D-06, -1.7D-06, r^2= 1.1D+01 1120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1121 ----- ------------ --------------- ----- ------------ --------------- 1122 28 0.906276 1 Li dyz 87 -0.906408 5 Li dyz 1123 116 -0.906394 6 Li dyz 145 0.906517 7 Li dyz 1124 26 -0.606229 1 Li dxz 85 0.606280 5 Li dxz 1125 114 -0.606185 6 Li dxz 143 0.606153 7 Li dxz 1126 7 0.585031 1 Li px 66 -0.585131 5 Li px 1127 1128 Vector 63 Occ=0.000000D+00 E= 2.991122D-01 1129 MO Center= -5.7D-07, 1.4D-06, 6.2D-06, r^2= 1.1D+01 1130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1131 ----- ------------ --------------- ----- ------------ --------------- 1132 25 0.873279 1 Li dxy 84 0.873319 5 Li dxy 1133 113 -0.873296 6 Li dxy 142 -0.873330 7 Li dxy 1134 26 -0.696564 1 Li dxz 85 0.696576 5 Li dxz 1135 114 -0.696673 6 Li dxz 143 0.696675 7 Li dxz 1136 9 0.563956 1 Li pz 68 0.563980 5 Li pz 1137 1138 Vector 64 Occ=0.000000D+00 E= 3.082718D-01 1139 MO Center= -5.4D-01, -5.9D-01, -8.4D-01, r^2= 1.7D+01 1140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1141 ----- ------------ --------------- ----- ------------ --------------- 1142 14 56.730821 1 Li s 73 -28.119560 5 Li s 1143 102 -16.237343 6 Li s 6 -14.287199 1 Li s 1144 131 -12.373903 7 Li s 7 -7.117724 1 Li px 1145 65 7.081468 5 Li s 8 -7.011754 1 Li py 1146 9 -6.686485 1 Li pz 15 5.307717 1 Li px 1147 1148 Vector 65 Occ=0.000000D+00 E= 3.082826D-01 1149 MO Center= 8.6D-01, 2.3D-01, -1.2D-01, r^2= 1.8D+01 1150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1151 ----- ------------ --------------- ----- ------------ --------------- 1152 73 49.010537 5 Li s 102 -40.618045 6 Li s 1153 131 -17.287437 7 Li s 65 -12.337457 5 Li s 1154 94 10.225047 6 Li s 14 8.894954 1 Li s 1155 68 -6.683539 5 Li pz 67 5.965430 5 Li py 1156 97 -5.810112 6 Li pz 66 5.326505 5 Li px 1157 1158 Vector 66 Occ=0.000000D+00 E= 3.082884D-01 1159 MO Center= -3.2D-01, 3.7D-01, 9.7D-01, r^2= 1.7D+01 1160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1161 ----- ------------ --------------- ----- ------------ --------------- 1162 131 53.588933 7 Li s 102 -37.539219 6 Li s 1163 123 -13.486814 7 Li s 73 -11.361391 5 Li s 1164 94 9.447594 6 Li s 124 -6.911080 7 Li px 1165 125 6.728256 7 Li py 126 6.010813 7 Li pz 1166 132 5.272093 7 Li px 95 -5.242335 6 Li px 1167 1168 Vector 67 Occ=0.000000D+00 E= 3.113003D-01 1169 MO Center= 1.6D-01, -2.0D-01, -4.0D-01, r^2= 9.2D+00 1170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1171 ----- ------------ --------------- ----- ------------ --------------- 1172 29 1.013613 1 Li dzz 88 -1.013495 5 Li dzz 1173 27 -0.788292 1 Li dyy 115 0.788184 6 Li dyy 1174 25 0.700907 1 Li dxy 84 -0.700959 5 Li dxy 1175 83 0.681976 5 Li dxx 112 -0.681912 6 Li dxx 1176 26 -0.545162 1 Li dxz 114 0.545209 6 Li dxz 1177 1178 Vector 68 Occ=0.000000D+00 E= 3.113003D-01 1179 MO Center= -4.1D-01, -6.6D-02, 4.2D-02, r^2= 9.2D+00 1180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1181 ----- ------------ --------------- ----- ------------ --------------- 1182 24 1.038757 1 Li dxx 141 -1.038685 7 Li dxx 1183 28 0.718445 1 Li dyz 145 -0.718493 7 Li dyz 1184 27 -0.702778 1 Li dyy 115 0.702766 6 Li dyy 1185 86 -0.571140 5 Li dyy 144 0.571170 7 Li dyy 1186 26 -0.486063 1 Li dxz 114 0.486082 6 Li dxz 1187 1188 Vector 69 Occ=0.000000D+00 E= 3.113004D-01 1189 MO Center= 2.4D-01, 2.7D-01, 3.6D-01, r^2= 9.1D+00 1190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1191 ----- ------------ --------------- ----- ------------ --------------- 1192 117 0.955566 6 Li dzz 146 -0.955532 7 Li dzz 1193 86 -0.840695 5 Li dyy 144 0.840604 7 Li dyy 1194 83 0.789116 5 Li dxx 112 -0.789057 6 Li dxx 1195 113 -0.661134 6 Li dxy 142 0.661150 7 Li dxy 1196 85 0.581458 5 Li dxz 143 -0.581495 7 Li dxz 1197 1198 Vector 70 Occ=0.000000D+00 E= 3.645040D-01 1199 MO Center= 2.2D-01, 2.5D-01, 3.3D-01, r^2= 1.5D+01 1200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1201 ----- ------------ --------------- ----- ------------ --------------- 1202 97 5.222801 6 Li pz 126 -5.223131 7 Li pz 1203 67 -4.643366 5 Li py 125 4.644093 7 Li py 1204 66 4.309802 5 Li px 95 -4.310275 6 Li px 1205 101 -2.784917 6 Li pz 130 2.784672 7 Li pz 1206 113 -2.541453 6 Li dxy 142 2.541144 7 Li dxy 1207 1208 Vector 71 Occ=0.000000D+00 E= 3.645043D-01 1209 MO Center= -3.8D-01, -5.8D-02, 3.8D-02, r^2= 1.5D+01 1210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1211 ----- ------------ --------------- ----- ------------ --------------- 1212 7 5.711277 1 Li px 124 -5.712906 7 Li px 1213 8 -3.813585 1 Li py 96 3.813843 6 Li py 1214 67 3.115891 5 Li py 125 -3.115480 7 Li py 1215 11 -3.045497 1 Li px 128 3.044879 7 Li px 1216 28 -2.779055 1 Li dyz 145 2.777868 7 Li dyz 1217 1218 Vector 72 Occ=0.000000D+00 E= 3.645044D-01 1219 MO Center= 1.6D-01, -1.9D-01, -3.7D-01, r^2= 1.5D+01 1220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1221 ----- ------------ --------------- ----- ------------ --------------- 1222 9 5.534931 1 Li pz 68 -5.535875 5 Li pz 1223 8 -4.355776 1 Li py 96 4.356777 6 Li py 1224 66 -3.779952 5 Li px 95 3.780594 6 Li px 1225 13 -2.951041 1 Li pz 72 2.950445 5 Li pz 1226 25 -2.692453 1 Li dxy 84 2.691556 5 Li dxy 1227 1228 Vector 73 Occ=0.000000D+00 E= 3.768861D-01 1229 MO Center= -1.5D-05, -1.3D-05, -2.6D-06, r^2= 1.0D+01 1230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1231 ----- ------------ --------------- ----- ------------ --------------- 1232 29 1.072905 1 Li dzz 88 1.073300 5 Li dzz 1233 117 1.073185 6 Li dzz 146 1.073323 7 Li dzz 1234 27 -0.861745 1 Li dyy 86 -0.861794 5 Li dyy 1235 115 -0.862056 6 Li dyy 144 -0.862203 7 Li dyy 1236 97 -0.425909 6 Li pz 126 -0.425584 7 Li pz 1237 1238 Vector 74 Occ=0.000000D+00 E= 3.768861D-01 1239 MO Center= 4.0D-07, -2.1D-05, -4.9D-05, r^2= 1.0D+01 1240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1241 ----- ------------ --------------- ----- ------------ --------------- 1242 24 1.117034 1 Li dxx 83 1.117217 5 Li dxx 1243 112 1.117315 6 Li dxx 141 1.117421 7 Li dxx 1244 27 -0.741481 1 Li dyy 86 -0.741603 5 Li dyy 1245 115 -0.741585 6 Li dyy 144 -0.741544 7 Li dyy 1246 7 0.441521 1 Li px 66 -0.442112 5 Li px 1247 1248 Vector 75 Occ=0.000000D+00 E= 3.788271D-01 1249 MO Center= -6.5D-02, -7.0D-02, -1.0D-01, r^2= 1.0D+01 1250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1251 ----- ------------ --------------- ----- ------------ --------------- 1252 10 14.310546 1 Li s 69 -7.078401 5 Li s 1253 6 4.492164 1 Li s 150 -4.216140 8 H s 1254 98 -3.978783 6 Li s 127 -3.253057 7 Li s 1255 7 2.781746 1 Li px 8 2.718428 1 Li py 1256 9 2.451532 1 Li pz 11 2.262816 1 Li px 1257 1258 Vector 76 Occ=0.000000D+00 E= 3.788311D-01 1259 MO Center= 9.5D-02, 3.6D-02, -1.8D-02, r^2= 1.0D+01 1260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1261 ----- ------------ --------------- ----- ------------ --------------- 1262 69 12.484549 5 Li s 98 -9.708473 6 Li s 1263 127 -5.093859 7 Li s 65 3.918104 5 Li s 1264 33 -3.677876 2 H s 94 -3.046951 6 Li s 1265 43 2.860034 3 H s 68 2.864623 5 Li pz 1266 97 2.511739 6 Li pz 72 2.476703 5 Li pz 1267 1268 Vector 77 Occ=0.000000D+00 E= 3.788330D-01 1269 MO Center= -3.0D-02, 3.4D-02, 1.2D-01, r^2= 1.0D+01 1270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1271 ----- ------------ --------------- ----- ------------ --------------- 1272 127 13.213082 7 Li s 98 -10.050189 6 Li s 1273 123 4.146239 7 Li s 53 -3.892325 4 H s 1274 94 -3.153907 6 Li s 43 2.960669 3 H s 1275 124 2.744203 7 Li px 125 -2.630630 7 Li py 1276 95 2.340398 6 Li px 128 2.294730 7 Li px 1277 1278 Vector 78 Occ=0.000000D+00 E= 4.048450D-01 1279 MO Center= 2.9D-01, -3.5D-01, -7.6D-01, r^2= 1.2D+01 1280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1281 ----- ------------ --------------- ----- ------------ --------------- 1282 131 19.974828 7 Li s 102 -13.026731 6 Li s 1283 52 10.444080 4 H s 127 7.032717 7 Li s 1284 42 -6.811207 3 H s 73 -5.015456 5 Li s 1285 98 -4.586501 6 Li s 7 -2.929139 1 Li px 1286 67 2.839156 5 Li py 32 -2.622491 2 H s 1287 1288 Vector 79 Occ=0.000000D+00 E= 4.048471D-01 1289 MO Center= -7.4D-01, -1.5D-01, 9.2D-02, r^2= 1.2D+01 1290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1291 ----- ------------ --------------- ----- ------------ --------------- 1292 73 17.998884 5 Li s 102 -15.434520 6 Li s 1293 32 9.411545 2 H s 42 -8.070662 3 H s 1294 69 6.339366 5 Li s 98 -5.436175 6 Li s 1295 131 -5.282972 7 Li s 9 -2.770205 1 Li pz 1296 52 -2.762604 4 H s 14 2.718608 1 Li s 1297 1298 Vector 80 Occ=0.000000D+00 E= 4.048511D-01 1299 MO Center= 4.5D-01, 5.0D-01, 6.7D-01, r^2= 1.2D+01 1300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1301 ----- ------------ --------------- ----- ------------ --------------- 1302 14 20.901479 1 Li s 149 10.930532 8 H s 1303 73 -9.948288 5 Li s 10 7.366778 1 Li s 1304 102 -6.341764 6 Li s 32 -5.202759 2 H s 1305 131 -4.611432 7 Li s 69 -3.506563 5 Li s 1306 42 -3.316167 3 H s 124 -2.990069 7 Li px 1307 1308 Vector 81 Occ=0.000000D+00 E= 4.279782D-01 1309 MO Center= 8.3D-06, 8.9D-06, 1.4D-05, r^2= 1.4D+01 1310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1311 ----- ------------ --------------- ----- ------------ --------------- 1312 10 2.333882 1 Li s 69 2.333706 5 Li s 1313 98 2.333579 6 Li s 127 2.333446 7 Li s 1314 6 2.310167 1 Li s 65 2.310204 5 Li s 1315 94 2.310207 6 Li s 123 2.310211 7 Li s 1316 33 -1.455658 2 H s 43 -1.455623 3 H s 1317 1318 Vector 82 Occ=0.000000D+00 E= 4.668176D-01 1319 MO Center= 1.4D-05, -6.6D-05, -9.7D-06, r^2= 9.7D+00 1320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1321 ----- ------------ --------------- ----- ------------ --------------- 1322 7 1.517223 1 Li px 66 -1.517310 5 Li px 1323 95 -1.517325 6 Li px 124 1.517287 7 Li px 1324 24 1.300825 1 Li dxx 83 1.300928 5 Li dxx 1325 112 1.300880 6 Li dxx 141 1.300905 7 Li dxx 1326 8 -0.874741 1 Li py 67 0.874281 5 Li py 1327 1328 Vector 83 Occ=0.000000D+00 E= 4.668176D-01 1329 MO Center= 1.0D-05, 7.7D-05, 8.6D-05, r^2= 9.7D+00 1330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1331 ----- ------------ --------------- ----- ------------ --------------- 1332 9 1.380716 1 Li pz 68 1.380742 5 Li pz 1333 97 -1.381085 6 Li pz 126 -1.381092 7 Li pz 1334 8 -1.246921 1 Li py 67 1.247273 5 Li py 1335 96 -1.246950 6 Li py 125 1.247289 7 Li py 1336 29 1.183928 1 Li dzz 88 1.183799 5 Li dzz 1337 1338 Vector 84 Occ=0.000000D+00 E= 4.688788D-01 1339 MO Center= 2.2D-02, 2.4D-02, 3.5D-02, r^2= 8.6D+00 1340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1341 ----- ------------ --------------- ----- ------------ --------------- 1342 14 11.665564 1 Li s 73 -5.977903 5 Li s 1343 6 -4.540382 1 Li s 102 -3.164751 6 Li s 1344 131 -2.522911 7 Li s 65 2.326868 5 Li s 1345 7 -1.541521 1 Li px 149 1.533478 8 H s 1346 66 -1.523180 5 Li px 95 -1.514234 6 Li px 1347 1348 Vector 85 Occ=0.000000D+00 E= 4.688810D-01 1349 MO Center= -3.3D-02, -1.1D-02, 5.3D-03, r^2= 8.6D+00 1350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1351 ----- ------------ --------------- ----- ------------ --------------- 1352 73 10.082946 5 Li s 102 -8.087576 6 Li s 1353 131 -4.085250 7 Li s 65 -3.925279 5 Li s 1354 94 3.148438 6 Li s 14 2.089879 1 Li s 1355 68 -2.035574 5 Li pz 97 -2.028900 6 Li pz 1356 9 -2.010154 1 Li pz 126 -2.016156 7 Li pz 1357 1358 Vector 86 Occ=0.000000D+00 E= 4.688822D-01 1359 MO Center= 1.1D-02, -1.3D-02, -4.1D-02, r^2= 8.6D+00 1360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1361 ----- ------------ --------------- ----- ------------ --------------- 1362 131 10.863832 7 Li s 102 -8.103961 6 Li s 1363 123 -4.229741 7 Li s 94 3.155127 6 Li s 1364 73 -1.924715 5 Li s 124 -1.685128 7 Li px 1365 95 -1.676511 6 Li px 66 -1.656839 5 Li px 1366 7 -1.647836 1 Li px 125 1.505923 7 Li py 1367 1368 Vector 87 Occ=0.000000D+00 E= 5.151793D-01 1369 MO Center= -1.3D-01, -1.3D-01, -2.2D-01, r^2= 9.1D+00 1370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1371 ----- ------------ --------------- ----- ------------ --------------- 1372 10 12.094721 1 Li s 69 -6.482083 5 Li s 1373 14 -4.867543 1 Li s 149 -4.118165 8 H s 1374 150 4.012060 8 H s 98 -2.957333 6 Li s 1375 127 -2.655277 7 Li s 7 -2.609978 1 Li px 1376 8 -2.599001 1 Li py 73 2.608663 5 Li s 1377 1378 1379 center of mass 1380 -------------- 1381 x = 0.00000001 y = 0.00000001 z = 0.00000001 1382 1383 moments of inertia (a.u.) 1384 ------------------ 1385 177.156912183117 0.000005814131 0.000003581878 1386 0.000005814131 177.156910468633 0.000001253392 1387 0.000003581878 0.000001253392 177.156909761350 1388 1389 Multipole analysis of the density 1390 --------------------------------- 1391 1392 L x y z total alpha beta nuclear 1393 - - - - ----- ----- ---- ------- 1394 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 1395 1396 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 1397 1 0 1 0 -0.000001 -0.000000 -0.000000 -0.000000 1398 1 0 0 1 -0.000001 -0.000001 -0.000001 0.000000 1399 1400 2 2 0 0 -14.692999 -29.900318 -29.900318 45.107637 1401 2 1 1 0 -0.000008 -0.000003 -0.000003 -0.000002 1402 2 1 0 1 -0.000005 -0.000002 -0.000002 -0.000001 1403 2 0 2 0 -14.692999 -29.900318 -29.900318 45.107638 1404 2 0 1 1 -0.000002 -0.000001 -0.000001 -0.000000 1405 2 0 0 2 -14.692999 -29.900319 -29.900319 45.107639 1406 1407 1408 1409 NWChem DFT Gradient Module 1410 -------------------------- 1411 1412 1413 1414 charge = 0.00 1415 wavefunction = closed shell 1416 1417 1418 1419 DFT ENERGY GRADIENTS 1420 1421 atom coordinates gradient 1422 x y z x y z 1423 1 li -1.643140 -1.643141 -1.643141 0.007658 0.007658 0.007658 1424 2 h -1.782464 -1.782464 1.782463 0.006700 0.006700 -0.006700 1425 3 h -1.782464 1.782463 -1.782464 0.006700 -0.006700 0.006700 1426 4 h 1.782463 -1.782464 -1.782464 -0.006700 0.006700 0.006700 1427 5 li 1.643141 1.643141 -1.643141 -0.007658 -0.007658 0.007659 1428 6 li 1.643141 -1.643141 1.643141 -0.007658 0.007659 -0.007658 1429 7 li -1.643141 1.643141 1.643141 0.007659 -0.007658 -0.007658 1430 8 h 1.782463 1.782463 1.782463 -0.006700 -0.006700 -0.006700 1431 1432 ---------------------------------------- 1433 | Time | 1-e(secs) | 2-e(secs) | 1434 ---------------------------------------- 1435 | CPU | 0.01 | 7.07 | 1436 ---------------------------------------- 1437 | WALL | 0.01 | 7.07 | 1438 ---------------------------------------- 1439 1440@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1441@ ---- ---------------- -------- -------- -------- -------- -------- -------- 1442@ 0 -32.14883480 0.0D+00 0.00766 0.00720 0.00000 0.00000 40.6 1443 1444 1445 1446 NWChem DFT Module 1447 ----------------- 1448 1449 1450 1451 1452 Summary of "ao basis" -> "ao basis" (cartesian) 1453 ------------------------------------------------------------------------------ 1454 Tag Description Shells Functions and Types 1455 ---------------- ------------------------------ ------ --------------------- 1456 li 6-311++G(2d,2p) 11 29 5s4p2d 1457 h 6-311++G(2d,2p) 6 10 4s2p 1458 1459 1460 Caching 1-el integrals 1461 1462 General Information 1463 ------------------- 1464 SCF calculation type: DFT 1465 Wavefunction type: closed shell. 1466 No. of atoms : 8 1467 No. of electrons : 16 1468 Alpha electrons : 8 1469 Beta electrons : 8 1470 Charge : 0 1471 Spin multiplicity: 1 1472 Use of symmetry is: off; symmetry adaption is: off 1473 Maximum number of iterations: *** 1474 This is a Direct SCF calculation. 1475 AO basis - number of functions: 156 1476 number of shells: 68 1477 Convergence on energy requested: 1.00D-06 1478 Convergence on density requested: 1.00D-05 1479 Convergence on gradient requested: 5.00D-04 1480 1481 XC Information 1482 -------------- 1483 M05 metaGGA Exchange Functional 1.000 1484 1485 Grid Information 1486 ---------------- 1487 Grid used for XC integration: medium 1488 Radial quadrature: Mura-Knowles 1489 Angular quadrature: Lebedev. 1490 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1491 --- ---------- --------- --------- --------- 1492 li 1.45 49 22.0 434 1493 h 0.35 45 17.0 434 1494 Grid pruning is: on 1495 Number of quadrature shells: 376 1496 Spatial weights used: Erf1 1497 1498 Convergence Information 1499 ----------------------- 1500 Convergence aids based upon iterative change in 1501 total energy or number of iterations. 1502 Levelshifting, if invoked, occurs when the 1503 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1504 DIIS, if invoked, will attempt to extrapolate 1505 using up to (NFOCK): 10 stored Fock matrices. 1506 1507 Damping( 0%) Levelshifting(0.5) DIIS 1508 --------------- ------------------- --------------- 1509 dE on: start ASAP start 1510 dE off: 2 iters *** iters *** iters 1511 1512 1513 Screening Tolerance Information 1514 ------------------------------- 1515 Density screening/tol_rho: 1.00D-10 1516 AO Gaussian exp screening on grid/accAOfunc: 14 1517 CD Gaussian exp screening on grid/accCDfunc: 20 1518 XC Gaussian exp screening on grid/accXCfunc: 20 1519 Schwarz screening/accCoul: 1.00D-08 1520 1521 1522 Loading old vectors from job with title : 1523 1524 1525 1526 Time after variat. SCF: 39.5 1527 Time prior to 1st pass: 39.5 1528 1529 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 1530 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1531 Max. records in memory = 16 Max. recs in file = 253312716 1532 1533 Grid integrated density: 16.000114642573 1534 Requested integration accuracy: 0.10E-05 1535 1536 Memory utilization after 1st SCF pass: 1537 Heap Space remaining (MW): 12.88 12882468 1538 Stack Space remaining (MW): 13.11 13106180 1539 1540 convergence iter energy DeltaE RMS-Dens Diis-err time 1541 ---------------- ----- ----------------- --------- --------- --------- ------ 1542 d= 0,ls=0.0,diis 1 -32.1506669653 -5.74D+01 4.01D-04 1.41D-04 42.7 1543 Grid integrated density: 16.000115238526 1544 Requested integration accuracy: 0.10E-05 1545 d= 0,ls=0.0,diis 2 -32.1506816954 -1.47D-05 5.81D-04 4.03D-05 45.9 1546 Grid integrated density: 16.000115160214 1547 Requested integration accuracy: 0.10E-05 1548 d= 0,ls=0.0,diis 3 -32.1506859560 -4.26D-06 3.24D-04 6.24D-06 49.1 1549 Grid integrated density: 16.000115054894 1550 Requested integration accuracy: 0.10E-05 1551 d= 0,ls=0.0,diis 4 -32.1506873087 -1.35D-06 8.64D-05 8.87D-07 52.3 1552 Grid integrated density: 16.000115124654 1553 Requested integration accuracy: 0.10E-05 1554 d= 0,ls=0.0,diis 5 -32.1506875985 -2.90D-07 1.01D-05 4.94D-10 55.5 1555 Grid integrated density: 16.000115123537 1556 Requested integration accuracy: 0.10E-05 1557 d= 0,ls=0.0,diis 6 -32.1506875987 -1.58D-10 2.12D-06 4.63D-11 58.7 1558 1559 1560 Total DFT energy = -32.150687598678 1561 One electron energy = -92.400755620126 1562 Coulomb energy = 43.738144665904 1563 Exchange-Corr. energy = -8.688509390787 1564 Nuclear repulsion energy = 25.200432746331 1565 1566 Numeric. integr. density = 16.000115123537 1567 1568 Total iterative time = 19.2s 1569 1570 1571 1572 DFT Final Molecular Orbital Analysis 1573 ------------------------------------ 1574 1575 Vector 1 Occ=2.000000D+00 E=-1.750296D+00 1576 MO Center= 4.9D-06, 6.1D-06, 7.5D-06, r^2= 2.4D+00 1577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1578 ----- ------------ --------------- ----- ------------ --------------- 1579 1 0.310742 1 Li s 60 0.310746 5 Li s 1580 89 0.310746 6 Li s 118 0.310747 7 Li s 1581 2 0.201474 1 Li s 61 0.201476 5 Li s 1582 90 0.201477 6 Li s 119 0.201477 7 Li s 1583 1584 Vector 2 Occ=2.000000D+00 E=-1.748539D+00 1585 MO Center= -2.4D-01, 3.0D-01, 8.1D-01, r^2= 1.6D+00 1586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1587 ----- ------------ --------------- ----- ------------ --------------- 1588 118 0.497562 7 Li s 89 -0.357138 6 Li s 1589 119 0.316335 7 Li s 90 -0.227058 6 Li s 1590 131 0.213697 7 Li s 102 -0.153386 6 Li s 1591 1592 Vector 3 Occ=2.000000D+00 E=-1.748539D+00 1593 MO Center= 7.7D-01, 2.7D-01, -1.7D-01, r^2= 1.7D+00 1594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1595 ----- ------------ --------------- ----- ------------ --------------- 1596 60 0.482049 5 Li s 89 -0.366196 6 Li s 1597 61 0.306472 5 Li s 90 -0.232816 6 Li s 1598 73 0.207058 5 Li s 102 -0.157294 6 Li s 1599 1600 Vector 4 Occ=2.000000D+00 E=-1.748539D+00 1601 MO Center= -5.3D-01, -5.7D-01, -6.3D-01, r^2= 1.4D+00 1602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1603 ----- ------------ --------------- ----- ------------ --------------- 1604 1 0.538943 1 Li s 2 0.342644 1 Li s 1605 14 0.231577 1 Li s 60 -0.214349 5 Li s 1606 89 -0.174302 6 Li s 118 -0.150285 7 Li s 1607 1608 Vector 5 Occ=2.000000D+00 E=-2.229629D-01 1609 MO Center= 3.9D-07, 5.5D-07, 7.1D-07, r^2= 3.2D+00 1610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1611 ----- ------------ --------------- ----- ------------ --------------- 1612 33 -0.163380 2 H s 43 -0.163380 3 H s 1613 53 -0.163379 4 H s 150 -0.163384 8 H s 1614 6 0.154014 1 Li s 65 0.154020 5 Li s 1615 94 0.154021 6 Li s 123 0.154024 7 Li s 1616 1617 Vector 6 Occ=2.000000D+00 E=-1.644961D-01 1618 MO Center= 5.0D-01, 5.5D-01, 6.3D-01, r^2= 3.2D+00 1619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1620 ----- ------------ --------------- ----- ------------ --------------- 1621 14 0.804205 1 Li s 73 -0.333577 5 Li s 1622 148 0.274738 8 H s 102 -0.260000 6 Li s 1623 149 0.252694 8 H s 131 -0.210626 7 Li s 1624 147 0.178313 8 H s 1625 1626 Vector 7 Occ=2.000000D+00 E=-1.644961D-01 1627 MO Center= -7.8D-01, -1.9D-01, 1.3D-01, r^2= 3.5D+00 1628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1629 ----- ------------ --------------- ----- ------------ --------------- 1630 73 0.702892 5 Li s 102 -0.578882 6 Li s 1631 31 0.240794 2 H s 32 0.221464 2 H s 1632 41 -0.198310 3 H s 42 -0.182389 3 H s 1633 131 -0.180996 7 Li s 30 0.156282 2 H s 1634 1635 Vector 8 Occ=2.000000D+00 E=-1.644960D-01 1636 MO Center= 2.8D-01, -3.6D-01, -7.6D-01, r^2= 3.4D+00 1637 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1638 ----- ------------ --------------- ----- ------------ --------------- 1639 131 0.755600 7 Li s 102 -0.496104 6 Li s 1640 51 0.259089 4 H s 52 0.238285 4 H s 1641 73 -0.209971 5 Li s 41 -0.170106 3 H s 1642 50 0.168155 4 H s 42 -0.156449 3 H s 1643 1644 Vector 9 Occ=0.000000D+00 E=-5.818077D-02 1645 MO Center= -2.6D-06, -6.0D-06, -1.1D-05, r^2= 1.4D+01 1646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1647 ----- ------------ --------------- ----- ------------ --------------- 1648 10 0.418647 1 Li s 69 0.419007 5 Li s 1649 98 0.419110 6 Li s 127 0.419189 7 Li s 1650 33 -0.209368 2 H s 43 -0.209372 3 H s 1651 53 -0.209378 4 H s 150 -0.209346 8 H s 1652 1653 Vector 10 Occ=0.000000D+00 E=-4.546839D-02 1654 MO Center= -8.8D-01, -9.6D-01, -1.2D+00, r^2= 1.1D+01 1655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1656 ----- ------------ --------------- ----- ------------ --------------- 1657 10 2.357187 1 Li s 14 1.222631 1 Li s 1658 69 -1.042838 5 Li s 98 -0.732778 6 Li s 1659 127 -0.581387 7 Li s 73 -0.539980 5 Li s 1660 102 -0.380473 6 Li s 131 -0.302175 7 Li s 1661 150 0.248857 8 H s 11 0.205113 1 Li px 1662 1663 Vector 11 Occ=0.000000D+00 E=-4.546805D-02 1664 MO Center= 1.4D+00, 3.8D-01, -2.4D-01, r^2= 1.2D+01 1665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1666 ----- ------------ --------------- ----- ------------ --------------- 1667 69 2.068470 5 Li s 98 -1.662530 6 Li s 1668 73 1.064588 5 Li s 102 -0.855433 6 Li s 1669 127 -0.645047 7 Li s 131 -0.331717 7 Li s 1670 10 0.239183 1 Li s 33 0.218558 2 H s 1671 72 0.207864 5 Li pz 101 0.183953 6 Li pz 1672 1673 Vector 12 Occ=0.000000D+00 E=-4.546792D-02 1674 MO Center= -4.7D-01, 5.7D-01, 1.4D+00, r^2= 1.1D+01 1675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1676 ----- ------------ --------------- ----- ------------ --------------- 1677 127 2.209568 7 Li s 98 -1.528301 6 Li s 1678 131 1.134047 7 Li s 102 -0.784562 6 Li s 1679 69 -0.520781 5 Li s 73 -0.267342 5 Li s 1680 53 0.233587 4 H s 128 0.206478 7 Li px 1681 129 -0.193036 7 Li py 52 0.180880 4 H s 1682 1683 Vector 13 Occ=0.000000D+00 E=-3.544312D-03 1684 MO Center= 8.8D-06, 1.5D-05, 3.1D-05, r^2= 2.1D+01 1685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1686 ----- ------------ --------------- ----- ------------ --------------- 1687 13 0.399454 1 Li pz 72 0.399285 5 Li pz 1688 101 -0.400007 6 Li pz 130 -0.399943 7 Li pz 1689 12 -0.271700 1 Li py 71 0.272134 5 Li py 1690 100 -0.271564 6 Li py 129 0.271842 7 Li py 1691 105 -0.206277 6 Li pz 134 -0.205865 7 Li pz 1692 1693 Vector 14 Occ=0.000000D+00 E=-3.544311D-03 1694 MO Center= 1.4D-05, 2.6D-05, 2.2D-05, r^2= 2.1D+01 1695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1696 ----- ------------ --------------- ----- ------------ --------------- 1697 11 0.387612 1 Li px 70 -0.387766 5 Li px 1698 99 -0.387832 6 Li px 128 0.387512 7 Li px 1699 12 -0.304431 1 Li py 71 0.304638 5 Li py 1700 100 -0.304425 6 Li py 129 0.304795 7 Li py 1701 15 0.198425 1 Li px 74 -0.198792 5 Li px 1702 1703 Vector 15 Occ=0.000000D+00 E= 5.859117D-03 1704 MO Center= 1.2D+00, 1.4D+00, 1.6D+00, r^2= 4.2D+01 1705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1706 ----- ------------ --------------- ----- ------------ --------------- 1707 14 34.645288 1 Li s 73 -14.569912 5 Li s 1708 102 -11.274376 6 Li s 131 -8.801009 7 Li s 1709 15 3.313640 1 Li px 16 3.201062 1 Li py 1710 17 3.049627 1 Li pz 74 2.086448 5 Li px 1711 75 1.971424 5 Li py 103 1.885716 6 Li px 1712 1713 Vector 16 Occ=0.000000D+00 E= 5.865398D-03 1714 MO Center= -2.0D+00, -4.5D-01, 3.1D-01, r^2= 4.4D+01 1715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1716 ----- ------------ --------------- ----- ------------ --------------- 1717 73 30.068903 5 Li s 102 -24.954862 6 Li s 1718 131 -7.686066 7 Li s 76 3.353638 5 Li pz 1719 105 3.035926 6 Li pz 75 -2.871712 5 Li py 1720 14 2.572022 1 Li s 104 -2.564478 6 Li py 1721 74 -2.071867 5 Li px 134 1.984014 7 Li pz 1722 1723 Vector 17 Occ=0.000000D+00 E= 5.867467D-03 1724 MO Center= 7.2D-01, -9.2D-01, -1.9D+00, r^2= 4.3D+01 1725 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1726 ----- ------------ --------------- ----- ------------ --------------- 1727 131 32.460675 7 Li s 102 -21.077364 6 Li s 1728 73 -8.989937 5 Li s 132 3.380134 7 Li px 1729 133 -3.069022 7 Li py 103 2.681886 6 Li px 1730 134 -2.506340 7 Li pz 14 -2.393369 1 Li s 1731 104 -2.378002 6 Li py 74 1.943326 5 Li px 1732 1733 Vector 18 Occ=0.000000D+00 E= 1.070534D-02 1734 MO Center= -1.0D-03, -1.7D-03, -2.2D-03, r^2= 8.3D+01 1735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1736 ----- ------------ --------------- ----- ------------ --------------- 1737 15 0.769136 1 Li px 16 0.769936 1 Li py 1738 17 0.770649 1 Li pz 76 0.763383 5 Li pz 1739 74 -0.759533 5 Li px 75 -0.758720 5 Li py 1740 103 -0.758008 6 Li px 104 0.761261 6 Li py 1741 105 -0.756540 6 Li pz 132 0.758629 7 Li px 1742 1743 Vector 19 Occ=0.000000D+00 E= 1.637021D-02 1744 MO Center= -2.0D+00, -2.2D+00, -2.6D+00, r^2= 7.9D+01 1745 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1746 ----- ------------ --------------- ----- ------------ --------------- 1747 14 97.623834 1 Li s 73 -41.139550 5 Li s 1748 102 -31.814718 6 Li s 131 -24.667887 7 Li s 1749 15 10.397447 1 Li px 16 10.171717 1 Li py 1750 17 9.870844 1 Li pz 74 5.769171 5 Li px 1751 75 5.531504 5 Li py 103 5.007939 6 Li px 1752 1753 Vector 20 Occ=0.000000D+00 E= 1.638734D-02 1754 MO Center= 3.2D+00, 7.0D-01, -4.9D-01, r^2= 8.4D+01 1755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1756 ----- ------------ --------------- ----- ------------ --------------- 1757 73 84.955894 5 Li s 102 -70.823056 6 Li s 1758 131 -21.436618 7 Li s 76 10.022421 5 Li pz 1759 75 -9.048540 5 Li py 105 8.836838 6 Li pz 1760 104 -7.913463 6 Li py 74 -7.430917 5 Li px 1761 14 7.304241 1 Li s 103 5.342450 6 Li px 1762 1763 Vector 21 Occ=0.000000D+00 E= 1.639303D-02 1764 MO Center= -1.2D+00, 1.5D+00, 3.1D+00, r^2= 8.1D+01 1765 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1766 ----- ------------ --------------- ----- ------------ --------------- 1767 131 92.058715 7 Li s 102 -59.416349 6 Li s 1768 73 -25.707306 5 Li s 132 10.373000 7 Li px 1769 133 -9.732176 7 Li py 134 -8.616373 7 Li pz 1770 103 7.675309 6 Li px 104 -7.069465 6 Li py 1771 14 -6.935595 1 Li s 74 4.903514 5 Li px 1772 1773 Vector 22 Occ=0.000000D+00 E= 2.884473D-02 1774 MO Center= -5.3D-04, -4.2D-04, 9.5D-05, r^2= 7.4D+01 1775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1776 ----- ------------ --------------- ----- ------------ --------------- 1777 105 -1.250406 6 Li pz 134 -1.249527 7 Li pz 1778 17 1.226991 1 Li pz 76 1.216087 5 Li pz 1779 75 0.675863 5 Li py 16 -0.661705 1 Li py 1780 133 0.661975 7 Li py 104 -0.652653 6 Li py 1781 74 0.584954 5 Li px 15 -0.572159 1 Li px 1782 1783 Vector 23 Occ=0.000000D+00 E= 2.884474D-02 1784 MO Center= -8.4D-05, -1.0D-04, -4.1D-04, r^2= 7.4D+01 1785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1786 ----- ------------ --------------- ----- ------------ --------------- 1787 103 -1.103580 6 Li px 15 1.096979 1 Li px 1788 74 -1.098391 5 Li px 132 1.086156 7 Li px 1789 133 1.055916 7 Li py 75 1.050508 5 Li py 1790 16 -1.036650 1 Li py 104 -1.033386 6 Li py 1791 128 -0.371020 7 Li px 11 -0.368859 1 Li px 1792 1793 Vector 24 Occ=0.000000D+00 E= 2.936756D-02 1794 MO Center= -2.0D-01, 2.7D-01, -7.1D-02, r^2= 8.5D+01 1795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1796 ----- ------------ --------------- ----- ------------ --------------- 1797 132 -8.354409 7 Li px 76 8.119721 5 Li pz 1798 17 -7.677314 1 Li pz 15 7.597935 1 Li px 1799 133 -4.843816 7 Li py 75 4.703898 5 Li py 1800 73 4.674817 5 Li s 131 -3.695893 7 Li s 1801 105 2.994090 6 Li pz 103 -2.959600 6 Li px 1802 1803 Vector 25 Occ=0.000000D+00 E= 2.936794D-02 1804 MO Center= 1.0D-02, -2.3D-01, 2.7D-01, r^2= 8.5D+01 1805 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1806 ----- ------------ --------------- ----- ------------ --------------- 1807 104 -9.080249 6 Li py 16 8.467890 1 Li py 1808 134 6.390253 7 Li pz 105 -6.026319 6 Li pz 1809 76 4.781297 5 Li pz 102 -4.553597 6 Li s 1810 17 -4.416755 1 Li pz 132 4.306545 7 Li px 1811 15 -3.979156 1 Li px 133 -2.604510 7 Li py 1812 1813 Vector 26 Occ=0.000000D+00 E= 2.936937D-02 1814 MO Center= 3.5D-01, 2.3D-01, 1.7D-01, r^2= 8.5D+01 1815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1816 ----- ------------ --------------- ----- ------------ --------------- 1817 74 8.336400 5 Li px 103 -8.334491 6 Li px 1818 75 -7.142474 5 Li py 133 7.168070 7 Li py 1819 105 5.682548 6 Li pz 134 -5.673545 7 Li pz 1820 16 2.664248 1 Li py 104 -2.638671 6 Li py 1821 15 -1.462965 1 Li px 132 1.464954 7 Li px 1822 1823 Vector 27 Occ=0.000000D+00 E= 3.006320D-02 1824 MO Center= 1.0D+00, 1.0D+00, 1.1D+00, r^2= 7.1D+01 1825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1826 ----- ------------ --------------- ----- ------------ --------------- 1827 14 108.003151 1 Li s 73 -44.047787 5 Li s 1828 102 -35.206897 6 Li s 131 -28.743121 7 Li s 1829 15 9.796635 1 Li px 16 9.343311 1 Li py 1830 17 8.858901 1 Li pz 74 5.978177 5 Li px 1831 75 5.758896 5 Li py 103 5.397790 6 Li px 1832 1833 Vector 28 Occ=0.000000D+00 E= 3.009861D-02 1834 MO Center= -1.6D+00, -5.0D-01, 1.0D-01, r^2= 7.2D+01 1835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1836 ----- ------------ --------------- ----- ------------ --------------- 1837 73 94.237383 5 Li s 102 -78.256457 6 Li s 1838 131 -22.878934 7 Li s 76 9.418377 5 Li pz 1839 105 8.985733 6 Li pz 75 -8.727621 5 Li py 1840 104 -7.309796 6 Li py 14 6.899425 1 Li s 1841 74 -6.274014 5 Li px 134 5.535812 7 Li pz 1842 1843 Vector 29 Occ=0.000000D+00 E= 3.010993D-02 1844 MO Center= 4.1D-01, -8.0D-01, -1.6D+00, r^2= 7.1D+01 1845 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1846 ----- ------------ --------------- ----- ------------ --------------- 1847 131 101.618794 7 Li s 102 -65.725953 6 Li s 1848 73 -29.420157 5 Li s 132 9.579132 7 Li px 1849 133 -9.065811 7 Li py 103 7.843909 6 Li px 1850 134 -7.679841 7 Li pz 104 -6.661254 6 Li py 1851 14 -6.474343 1 Li s 74 5.823719 5 Li px 1852 1853 Vector 30 Occ=0.000000D+00 E= 3.271839D-02 1854 MO Center= 3.1D-03, 5.2D-03, 6.9D-03, r^2= 5.4D+01 1855 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1856 ----- ------------ --------------- ----- ------------ --------------- 1857 98 1.257083 6 Li s 127 1.258019 7 Li s 1858 10 1.250241 1 Li s 69 1.255553 5 Li s 1859 105 1.246604 6 Li pz 133 1.248297 7 Li py 1860 134 1.251275 7 Li pz 74 1.236478 5 Li px 1861 75 1.239984 5 Li py 103 1.240133 6 Li px 1862 1863 Vector 31 Occ=0.000000D+00 E= 5.226161D-02 1864 MO Center= -4.5D-01, -4.9D-01, -5.7D-01, r^2= 6.5D+01 1865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1866 ----- ------------ --------------- ----- ------------ --------------- 1867 14 154.314497 1 Li s 73 -64.935894 5 Li s 1868 102 -50.070086 6 Li s 131 -39.308346 7 Li s 1869 15 15.487104 1 Li px 16 15.137897 1 Li py 1870 17 14.659615 1 Li pz 10 12.373777 1 Li s 1871 74 8.643967 5 Li px 75 8.302203 5 Li py 1872 1873 Vector 32 Occ=0.000000D+00 E= 5.233869D-02 1874 MO Center= 7.1D-01, 1.7D-01, -1.1D-01, r^2= 6.6D+01 1875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1876 ----- ------------ --------------- ----- ------------ --------------- 1877 73 135.246069 5 Li s 102 -111.813064 6 Li s 1878 131 -35.118754 7 Li s 76 15.029782 5 Li pz 1879 75 -13.554933 5 Li py 105 13.253789 6 Li pz 1880 104 -11.745486 6 Li py 14 11.685795 1 Li s 1881 74 -11.102707 5 Li px 69 10.809519 5 Li s 1882 1883 Vector 33 Occ=0.000000D+00 E= 5.236423D-02 1884 MO Center= -2.6D-01, 3.3D-01, 7.0D-01, r^2= 6.6D+01 1885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1886 ----- ------------ --------------- ----- ------------ --------------- 1887 131 146.143698 7 Li s 102 -95.469903 6 Li s 1888 73 -40.064338 5 Li s 132 15.499952 7 Li px 1889 133 -14.574759 7 Li py 134 -12.811113 7 Li pz 1890 103 11.633208 6 Li px 127 11.668711 7 Li s 1891 104 -10.685520 6 Li py 14 -10.609513 1 Li s 1892 1893 Vector 34 Occ=0.000000D+00 E= 6.037418D-02 1894 MO Center= 1.5D-01, -1.8D-01, -3.9D-01, r^2= 3.6D+01 1895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1896 ----- ------------ --------------- ----- ------------ --------------- 1897 17 5.043387 1 Li pz 76 -5.023957 5 Li pz 1898 16 -3.860745 1 Li py 104 3.843323 6 Li py 1899 74 -3.283156 5 Li px 103 3.273756 6 Li px 1900 13 -2.970711 1 Li pz 72 2.974386 5 Li pz 1901 12 2.271227 1 Li py 100 -2.274560 6 Li py 1902 1903 Vector 35 Occ=0.000000D+00 E= 6.037431D-02 1904 MO Center= -4.0D-01, -9.0D-02, 6.2D-02, r^2= 3.6D+01 1905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1906 ----- ------------ --------------- ----- ------------ --------------- 1907 15 5.145878 1 Li px 132 -5.118728 7 Li px 1908 16 -3.564979 1 Li py 104 3.555342 6 Li py 1909 11 -3.026092 1 Li px 128 3.030592 7 Li px 1910 75 2.616800 5 Li py 133 -2.626452 7 Li py 1911 105 2.530571 6 Li pz 134 -2.534909 7 Li pz 1912 1913 Vector 36 Occ=0.000000D+00 E= 6.037466D-02 1914 MO Center= 2.5D-01, 2.8D-01, 3.3D-01, r^2= 3.6D+01 1915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1916 ----- ------------ --------------- ----- ------------ --------------- 1917 105 4.611565 6 Li pz 134 -4.607723 7 Li pz 1918 75 -4.240902 5 Li py 133 4.232041 7 Li py 1919 74 4.018036 5 Li px 103 -4.012383 6 Li px 1920 101 -2.714789 6 Li pz 130 2.715651 7 Li pz 1921 71 2.497190 5 Li py 129 -2.499152 7 Li py 1922 1923 Vector 37 Occ=0.000000D+00 E= 6.770820D-02 1924 MO Center= -2.7D-01, 3.8D-01, 5.8D-01, r^2= 2.6D+01 1925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1926 ----- ------------ --------------- ----- ------------ --------------- 1927 127 28.511336 7 Li s 98 -16.245398 6 Li s 1928 69 -9.926561 5 Li s 53 6.026047 4 H s 1929 128 5.782031 7 Li px 129 -5.557180 7 Li py 1930 130 -5.370086 7 Li pz 99 3.628207 6 Li px 1931 43 -3.433161 3 H s 100 -3.403838 6 Li py 1932 1933 Vector 38 Occ=0.000000D+00 E= 6.770953D-02 1934 MO Center= 6.9D-01, 8.5D-02, -6.8D-02, r^2= 2.7D+01 1935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1936 ----- ------------ --------------- ----- ------------ --------------- 1937 69 25.402711 5 Li s 98 -22.752377 6 Li s 1938 33 5.367509 2 H s 72 5.253917 5 Li pz 1939 71 -5.094999 5 Li py 43 -4.809000 3 H s 1940 101 4.788301 6 Li pz 100 -4.629130 6 Li py 1941 70 -4.539428 5 Li px 127 -4.008593 7 Li s 1942 1943 Vector 39 Occ=0.000000D+00 E= 6.771356D-02 1944 MO Center= -4.1D-01, -4.7D-01, -5.2D-01, r^2= 2.6D+01 1945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1946 ----- ------------ --------------- ----- ------------ --------------- 1947 10 29.639217 1 Li s 69 -11.910530 5 Li s 1948 98 -10.199851 6 Li s 127 -7.525506 7 Li s 1949 150 6.260795 8 H s 11 5.860580 1 Li px 1950 12 5.781156 1 Li py 13 5.730446 1 Li pz 1951 70 2.746533 5 Li px 71 2.666956 5 Li py 1952 1953 Vector 40 Occ=0.000000D+00 E= 7.322876D-02 1954 MO Center= -4.0D-04, -7.6D-04, -7.3D-04, r^2= 3.6D+01 1955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1956 ----- ------------ --------------- ----- ------------ --------------- 1957 33 4.927063 2 H s 43 4.925785 3 H s 1958 53 4.925273 4 H s 150 4.929979 8 H s 1959 127 -3.666439 7 Li s 10 -3.647735 1 Li s 1960 69 -3.659595 5 Li s 98 -3.664298 6 Li s 1961 11 -2.097078 1 Li px 12 -2.096934 1 Li py 1962 1963 Vector 41 Occ=0.000000D+00 E= 9.942061D-02 1964 MO Center= -4.0D-06, 4.2D-05, 1.2D-04, r^2= 2.2D+01 1965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1966 ----- ------------ --------------- ----- ------------ --------------- 1967 13 0.888365 1 Li pz 72 0.888284 5 Li pz 1968 101 -0.888547 6 Li pz 130 -0.888496 7 Li pz 1969 12 -0.650607 1 Li py 71 0.650713 5 Li py 1970 100 -0.650494 6 Li py 129 0.650617 7 Li py 1971 17 -0.538343 1 Li pz 76 -0.538689 5 Li pz 1972 1973 Vector 42 Occ=0.000000D+00 E= 9.942061D-02 1974 MO Center= 3.1D-05, 2.0D-05, -8.9D-06, r^2= 2.2D+01 1975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1976 ----- ------------ --------------- ----- ------------ --------------- 1977 11 0.888576 1 Li px 70 -0.888578 5 Li px 1978 99 -0.888592 6 Li px 128 0.888494 7 Li px 1979 12 -0.650242 1 Li py 71 0.650244 5 Li py 1980 100 -0.650190 6 Li py 129 0.650260 7 Li py 1981 15 -0.537993 1 Li px 74 0.537784 5 Li px 1982 1983 Vector 43 Occ=0.000000D+00 E= 1.015337D-01 1984 MO Center= -8.1D-01, -9.0D-01, -1.0D+00, r^2= 3.6D+01 1985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1986 ----- ------------ --------------- ----- ------------ --------------- 1987 14 114.696351 1 Li s 73 -48.196512 5 Li s 1988 102 -37.404382 6 Li s 131 -29.078999 7 Li s 1989 15 10.688326 1 Li px 16 10.379477 1 Li py 1990 17 9.980477 1 Li pz 74 6.311039 5 Li px 1991 75 6.004847 5 Li py 103 5.602210 6 Li px 1992 1993 Vector 44 Occ=0.000000D+00 E= 1.015748D-01 1994 MO Center= 1.3D+00, 2.8D-01, -2.0D-01, r^2= 3.7D+01 1995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1996 ----- ------------ --------------- ----- ------------ --------------- 1997 73 100.388226 5 Li s 102 -83.735480 6 Li s 1998 131 -25.147031 7 Li s 76 10.597903 5 Li pz 1999 105 9.507117 6 Li pz 75 -9.364661 5 Li py 2000 14 8.498998 1 Li s 104 -8.262433 6 Li py 2001 74 -7.204397 5 Li px 134 5.659823 7 Li pz 2002 2003 Vector 45 Occ=0.000000D+00 E= 1.015887D-01 2004 MO Center= -4.6D-01, 6.0D-01, 1.2D+00, r^2= 3.6D+01 2005 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2006 ----- ------------ --------------- ----- ------------ --------------- 2007 131 108.990890 7 Li s 102 -70.252775 6 Li s 2008 73 -30.607023 5 Li s 132 10.862623 7 Li px 2009 133 -10.039959 7 Li py 134 -8.580841 7 Li pz 2010 103 8.329066 6 Li px 14 -8.136726 1 Li s 2011 104 -7.498555 6 Li py 74 5.728362 5 Li px 2012 2013 Vector 46 Occ=0.000000D+00 E= 1.026872D-01 2014 MO Center= 7.5D-03, 1.3D-02, 1.8D-02, r^2= 3.9D+01 2015 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2016 ----- ------------ --------------- ----- ------------ --------------- 2017 53 1.538459 4 H s 33 1.528856 2 H s 2018 43 1.532980 3 H s 150 1.509817 8 H s 2019 10 1.455770 1 Li s 69 1.456630 5 Li s 2020 98 1.456903 6 Li s 127 1.456886 7 Li s 2021 6 -1.172440 1 Li s 134 1.172586 7 Li pz 2022 2023 Vector 47 Occ=0.000000D+00 E= 1.286182D-01 2024 MO Center= 3.5D-03, 4.1D-03, 6.1D-03, r^2= 2.4D+01 2025 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2026 ----- ------------ --------------- ----- ------------ --------------- 2027 150 14.827398 8 H s 33 14.595313 2 H s 2028 43 14.529880 3 H s 53 14.502797 4 H s 2029 10 -12.057538 1 Li s 69 -10.860185 5 Li s 2030 98 -10.523400 6 Li s 127 -10.383050 7 Li s 2031 13 -3.460967 1 Li pz 11 -3.412112 1 Li px 2032 2033 Vector 48 Occ=0.000000D+00 E= 1.287815D-01 2034 MO Center= 3.0D-01, 3.3D-01, 4.2D-01, r^2= 2.6D+01 2035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2036 ----- ------------ --------------- ----- ------------ --------------- 2037 10 36.432479 1 Li s 14 16.819493 1 Li s 2038 69 -16.750191 5 Li s 98 -11.440103 6 Li s 2039 127 -9.492500 7 Li s 73 -7.535431 5 Li s 2040 150 -6.728020 8 H s 11 6.173667 1 Li px 2041 12 5.973746 1 Li py 13 5.429218 1 Li pz 2042 2043 Vector 49 Occ=0.000000D+00 E= 1.288185D-01 2044 MO Center= -4.5D-01, -1.6D-01, 9.0D-02, r^2= 2.6D+01 2045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2046 ----- ------------ --------------- ----- ------------ --------------- 2047 69 32.374916 5 Li s 98 -25.132904 6 Li s 2048 73 15.093740 5 Li s 102 -11.618951 6 Li s 2049 127 -11.641093 7 Li s 72 6.757015 5 Li pz 2050 33 -6.167153 2 H s 101 6.125177 6 Li pz 2051 131 -5.357975 7 Li s 71 -5.159701 5 Li py 2052 2053 Vector 50 Occ=0.000000D+00 E= 1.288322D-01 2054 MO Center= 1.5D-01, -1.7D-01, -5.1D-01, r^2= 2.6D+01 2055 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2056 ----- ------------ --------------- ----- ------------ --------------- 2057 127 34.061774 7 Li s 98 -24.903975 6 Li s 2058 131 15.876237 7 Li s 102 -11.642421 6 Li s 2059 69 -6.829678 5 Li s 53 -6.694739 4 H s 2060 128 6.470831 7 Li px 129 -5.984477 7 Li py 2061 99 5.587392 6 Li px 100 -5.100116 6 Li py 2062 2063 Vector 51 Occ=0.000000D+00 E= 1.668751D-01 2064 MO Center= 1.4D-01, -3.4D-01, -1.5D-01, r^2= 2.2D+01 2065 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2066 ----- ------------ --------------- ----- ------------ --------------- 2067 12 3.492820 1 Li py 100 -3.493901 6 Li py 2068 16 -2.964915 1 Li py 104 2.963030 6 Li py 2069 13 -2.549768 1 Li pz 72 2.550618 5 Li pz 2070 8 -2.416404 1 Li py 70 2.413989 5 Li px 2071 96 2.415794 6 Li py 99 -2.413802 6 Li px 2072 2073 Vector 52 Occ=0.000000D+00 E= 1.668751D-01 2074 MO Center= -3.2D-01, 3.9D-02, -6.9D-02, r^2= 2.2D+01 2075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2076 ----- ------------ --------------- ----- ------------ --------------- 2077 11 3.498286 1 Li px 128 -3.499850 7 Li px 2078 15 -2.970355 1 Li px 132 2.967671 7 Li px 2079 13 -2.501264 1 Li pz 72 2.501883 5 Li pz 2080 7 -2.420552 1 Li px 124 2.419645 7 Li px 2081 17 2.122550 1 Li pz 76 -2.121473 5 Li pz 2082 2083 Vector 53 Occ=0.000000D+00 E= 1.668751D-01 2084 MO Center= 1.8D-01, 3.0D-01, 2.2D-01, r^2= 2.1D+01 2085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2086 ----- ------------ --------------- ----- ------------ --------------- 2087 71 3.299371 5 Li py 129 -3.299926 7 Li py 2088 101 -2.886171 6 Li pz 130 2.886558 7 Li pz 2089 75 -2.800947 5 Li py 133 2.800018 7 Li py 2090 70 -2.562240 5 Li px 99 2.562260 6 Li px 2091 105 2.450212 6 Li pz 134 -2.449555 7 Li pz 2092 2093 Vector 54 Occ=0.000000D+00 E= 1.783887D-01 2094 MO Center= 5.6D-02, 6.2D-02, 7.2D-02, r^2= 2.1D+01 2095 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2096 ----- ------------ --------------- ----- ------------ --------------- 2097 14 48.788920 1 Li s 73 -20.569708 5 Li s 2098 102 -15.895351 6 Li s 131 -12.323989 7 Li s 2099 10 -5.694641 1 Li s 150 -5.702228 8 H s 2100 15 5.058713 1 Li px 16 4.956751 1 Li py 2101 17 4.823647 1 Li pz 149 3.021771 8 H s 2102 2103 Vector 55 Occ=0.000000D+00 E= 1.783959D-01 2104 MO Center= -8.8D-02, -1.9D-02, 1.3D-02, r^2= 2.1D+01 2105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2106 ----- ------------ --------------- ----- ------------ --------------- 2107 73 42.586843 5 Li s 102 -35.759244 6 Li s 2108 131 -10.483123 7 Li s 33 -4.974295 2 H s 2109 69 -4.959469 5 Li s 76 4.823470 5 Li pz 2110 75 -4.423415 5 Li py 105 4.262128 6 Li pz 2111 43 4.177133 3 H s 98 4.164514 6 Li s 2112 2113 Vector 56 Occ=0.000000D+00 E= 1.783984D-01 2114 MO Center= 3.3D-02, -4.2D-02, -8.4D-02, r^2= 2.1D+01 2115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2116 ----- ------------ --------------- ----- ------------ --------------- 2117 131 46.381159 7 Li s 102 -29.671261 6 Li s 2118 73 -13.195895 5 Li s 53 -5.416746 4 H s 2119 127 -5.398153 7 Li s 132 5.040254 7 Li px 2120 133 -4.766483 7 Li py 134 -4.298785 7 Li pz 2121 103 3.663846 6 Li px 14 -3.513961 1 Li s 2122 2123 Vector 57 Occ=0.000000D+00 E= 2.020950D-01 2124 MO Center= -7.7D-02, -8.7D-02, -1.1D-01, r^2= 1.7D+01 2125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2126 ----- ------------ --------------- ----- ------------ --------------- 2127 14 46.935475 1 Li s 73 -22.104242 5 Li s 2128 10 15.864923 1 Li s 102 -14.364718 6 Li s 2129 131 -10.466657 7 Li s 6 -8.151697 1 Li s 2130 69 -7.470375 5 Li s 98 -4.855489 6 Li s 2131 15 4.506772 1 Li px 16 4.377729 1 Li py 2132 2133 Vector 58 Occ=0.000000D+00 E= 2.021020D-01 2134 MO Center= 1.3D-01, 2.5D-02, -1.6D-02, r^2= 1.7D+01 2135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2136 ----- ------------ --------------- ----- ------------ --------------- 2137 73 40.502130 5 Li s 102 -34.741173 6 Li s 2138 69 13.674300 5 Li s 98 -11.729627 6 Li s 2139 131 -11.605553 7 Li s 65 -7.022711 5 Li s 2140 94 6.024127 6 Li s 14 5.844550 1 Li s 2141 76 4.378760 5 Li pz 68 -4.180683 5 Li pz 2142 2143 Vector 59 Occ=0.000000D+00 E= 2.021055D-01 2144 MO Center= -5.0D-02, 6.1D-02, 1.3D-01, r^2= 1.7D+01 2145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2146 ----- ------------ --------------- ----- ------------ --------------- 2147 131 44.937986 7 Li s 102 -29.137798 6 Li s 2148 127 15.165900 7 Li s 73 -11.495768 5 Li s 2149 98 -9.833655 6 Li s 123 -7.787678 7 Li s 2150 94 5.049505 6 Li s 132 4.502627 7 Li px 2151 14 -4.304375 1 Li s 133 -4.266603 7 Li py 2152 2153 Vector 60 Occ=0.000000D+00 E= 2.278353D-01 2154 MO Center= -1.9D-05, -3.3D-05, -4.3D-05, r^2= 1.2D+01 2155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2156 ----- ------------ --------------- ----- ------------ --------------- 2157 33 10.601383 2 H s 43 10.601450 3 H s 2158 53 10.601538 4 H s 150 10.601089 8 H s 2159 10 -7.515183 1 Li s 69 -7.516964 5 Li s 2160 98 -7.517330 6 Li s 127 -7.517550 7 Li s 2161 11 -1.728413 1 Li px 12 -1.728382 1 Li py 2162 2163 Vector 61 Occ=0.000000D+00 E= 2.914506D-01 2164 MO Center= -2.0D-05, -2.6D-05, -2.0D-05, r^2= 1.2D+01 2165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2166 ----- ------------ --------------- ----- ------------ --------------- 2167 33 4.437678 2 H s 43 4.437715 3 H s 2168 53 4.437745 4 H s 150 4.437575 8 H s 2169 10 -2.973849 1 Li s 69 -2.975473 5 Li s 2170 98 -2.975760 6 Li s 127 -2.976128 7 Li s 2171 32 -2.816276 2 H s 42 -2.816256 3 H s 2172 2173 Vector 62 Occ=0.000000D+00 E= 2.984788D-01 2174 MO Center= 6.5D-06, 2.1D-06, -5.1D-06, r^2= 1.1D+01 2175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2176 ----- ------------ --------------- ----- ------------ --------------- 2177 28 0.889919 1 Li dyz 87 -0.890092 5 Li dyz 2178 116 -0.890033 6 Li dyz 145 0.890184 7 Li dyz 2179 26 -0.654205 1 Li dxz 85 0.654346 5 Li dxz 2180 114 -0.654261 6 Li dxz 143 0.654143 7 Li dxz 2181 7 0.577095 1 Li px 66 -0.576965 5 Li px 2182 2183 Vector 63 Occ=0.000000D+00 E= 2.984788D-01 2184 MO Center= -2.3D-06, 2.8D-06, 1.1D-05, r^2= 1.1D+01 2185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2186 ----- ------------ --------------- ----- ------------ --------------- 2187 25 0.891520 1 Li dxy 84 0.891659 5 Li dxy 2188 113 -0.891578 6 Li dxy 142 -0.891641 7 Li dxy 2189 26 -0.649940 1 Li dxz 85 0.649927 5 Li dxz 2190 114 -0.650097 6 Li dxz 143 0.650134 7 Li dxz 2191 9 0.578292 1 Li pz 68 0.578497 5 Li pz 2192 2193 Vector 64 Occ=0.000000D+00 E= 3.082945D-01 2194 MO Center= -5.5D-01, -6.2D-01, -8.3D-01, r^2= 1.7D+01 2195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2196 ----- ------------ --------------- ----- ------------ --------------- 2197 14 56.466767 1 Li s 73 -27.233260 5 Li s 2198 102 -17.017205 6 Li s 6 -14.261042 1 Li s 2199 131 -12.216330 7 Li s 7 -7.121287 1 Li px 2200 8 -6.982895 1 Li py 65 6.877546 5 Li s 2201 9 -6.688852 1 Li pz 15 5.292073 1 Li px 2202 2203 Vector 65 Occ=0.000000D+00 E= 3.083072D-01 2204 MO Center= 9.1D-01, 1.8D-01, -1.1D-01, r^2= 1.8D+01 2205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2206 ----- ------------ --------------- ----- ------------ --------------- 2207 73 48.600079 5 Li s 102 -41.739572 6 Li s 2208 131 -14.563107 7 Li s 65 -12.265212 5 Li s 2209 94 10.534440 6 Li s 14 7.702599 1 Li s 2210 68 -6.649958 5 Li pz 67 6.007845 5 Li py 2211 97 -5.939817 6 Li pz 96 5.299041 6 Li py 2212 2213 Vector 66 Occ=0.000000D+00 E= 3.083140D-01 2214 MO Center= -3.6D-01, 4.3D-01, 9.4D-01, r^2= 1.7D+01 2215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2216 ----- ------------ --------------- ----- ------------ --------------- 2217 131 54.052268 7 Li s 102 -35.355300 6 Li s 2218 123 -13.638241 7 Li s 73 -13.316765 5 Li s 2219 94 8.920219 6 Li s 124 -6.992350 7 Li px 2220 125 6.763956 7 Li py 126 6.128884 7 Li pz 2221 14 -5.380195 1 Li s 132 5.299000 7 Li px 2222 2223 Vector 67 Occ=0.000000D+00 E= 3.103376D-01 2224 MO Center= 1.4D-01, -1.7D-01, -4.1D-01, r^2= 9.2D+00 2225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2226 ----- ------------ --------------- ----- ------------ --------------- 2227 29 1.031121 1 Li dzz 88 -1.030957 5 Li dzz 2228 27 -0.763414 1 Li dyy 115 0.763251 6 Li dyy 2229 25 0.702635 1 Li dxy 84 -0.702705 5 Li dxy 2230 83 0.644259 5 Li dxx 112 -0.644197 6 Li dxx 2231 26 -0.520244 1 Li dxz 114 0.520309 6 Li dxz 2232 2233 Vector 68 Occ=0.000000D+00 E= 3.103377D-01 2234 MO Center= -4.1D-01, -1.2D-01, 7.9D-02, r^2= 9.2D+00 2235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2236 ----- ------------ --------------- ----- ------------ --------------- 2237 24 1.035835 1 Li dxx 141 -1.035867 7 Li dxx 2238 27 -0.746210 1 Li dyy 115 0.746197 6 Li dyy 2239 28 0.706128 1 Li dyz 145 -0.706155 7 Li dyz 2240 117 -0.531889 6 Li dzz 146 0.531905 7 Li dzz 2241 26 -0.508733 1 Li dxz 114 0.508760 6 Li dxz 2242 2243 Vector 69 Occ=0.000000D+00 E= 3.103377D-01 2244 MO Center= 2.7D-01, 2.9D-01, 3.4D-01, r^2= 9.1D+00 2245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2246 ----- ------------ --------------- ----- ------------ --------------- 2247 117 0.922686 6 Li dzz 146 -0.922620 7 Li dzz 2248 86 -0.862912 5 Li dyy 144 0.862763 7 Li dyy 2249 83 0.829104 5 Li dxx 112 -0.829026 6 Li dxx 2250 113 -0.629224 6 Li dxy 142 0.629245 7 Li dxy 2251 85 0.588187 5 Li dxz 143 -0.588234 7 Li dxz 2252 2253 Vector 70 Occ=0.000000D+00 E= 3.640301D-01 2254 MO Center= 2.4D-01, 2.7D-01, 3.1D-01, r^2= 1.5D+01 2255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2256 ----- ------------ --------------- ----- ------------ --------------- 2257 97 5.057445 6 Li pz 126 -5.057793 7 Li pz 2258 67 -4.710848 5 Li py 125 4.711624 7 Li py 2259 66 4.483048 5 Li px 95 -4.483512 6 Li px 2260 101 -2.700700 6 Li pz 130 2.700407 7 Li pz 2261 71 2.515584 5 Li py 129 -2.514938 7 Li py 2262 2263 Vector 71 Occ=0.000000D+00 E= 3.640305D-01 2264 MO Center= -3.8D-01, -1.0D-01, 6.6D-02, r^2= 1.5D+01 2265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2266 ----- ------------ --------------- ----- ------------ --------------- 2267 7 5.670052 1 Li px 124 -5.672389 7 Li px 2268 8 -4.008125 1 Li py 96 4.009038 6 Li py 2269 11 -3.028149 1 Li px 128 3.026962 7 Li px 2270 97 2.861055 6 Li pz 126 -2.860654 7 Li pz 2271 67 2.808285 5 Li py 125 -2.807209 7 Li py 2272 2273 Vector 72 Occ=0.000000D+00 E= 3.640307D-01 2274 MO Center= 1.3D-01, -1.7D-01, -3.8D-01, r^2= 1.5D+01 2275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2276 ----- ------------ --------------- ----- ------------ --------------- 2277 9 5.601088 1 Li pz 68 -5.602852 5 Li pz 2278 8 -4.217990 1 Li py 96 4.219617 6 Li py 2279 66 -3.573257 5 Li px 95 3.574144 6 Li px 2280 13 -2.990717 1 Li pz 72 2.989818 5 Li pz 2281 25 -2.725343 1 Li dxy 84 2.724034 5 Li dxy 2282 2283 Vector 73 Occ=0.000000D+00 E= 3.761017D-01 2284 MO Center= -3.3D-05, -6.1D-05, -8.5D-05, r^2= 1.0D+01 2285 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2286 ----- ------------ --------------- ----- ------------ --------------- 2287 29 1.102547 1 Li dzz 88 1.103114 5 Li dzz 2288 117 1.102868 6 Li dzz 146 1.103039 7 Li dzz 2289 27 -0.786290 1 Li dyy 86 -0.786318 5 Li dyy 2290 115 -0.786710 6 Li dyy 144 -0.786847 7 Li dyy 2291 97 -0.435205 6 Li pz 126 -0.434405 7 Li pz 2292 2293 Vector 74 Occ=0.000000D+00 E= 3.761017D-01 2294 MO Center= -3.2D-05, -3.7D-05, -6.0D-05, r^2= 1.0D+01 2295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2296 ----- ------------ --------------- ----- ------------ --------------- 2297 24 1.090646 1 Li dxx 83 1.090874 5 Li dxx 2298 112 1.090899 6 Li dxx 141 1.091042 7 Li dxx 2299 27 -0.819261 1 Li dyy 86 -0.819457 5 Li dyy 2300 115 -0.819504 6 Li dyy 144 -0.819380 7 Li dyy 2301 7 0.427174 1 Li px 66 -0.428297 5 Li px 2302 2303 Vector 75 Occ=0.000000D+00 E= 3.774144D-01 2304 MO Center= -3.9D-02, -4.0D-02, -8.6D-02, r^2= 1.0D+01 2305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2306 ----- ------------ --------------- ----- ------------ --------------- 2307 10 14.319156 1 Li s 69 -8.957289 5 Li s 2308 6 4.298024 1 Li s 150 -4.038717 8 H s 2309 98 -2.866406 6 Li s 7 2.748244 1 Li px 2310 8 2.721100 1 Li py 65 -2.688311 5 Li s 2311 33 2.526219 2 H s 127 -2.494786 7 Li s 2312 2313 Vector 76 Occ=0.000000D+00 E= 3.774161D-01 2314 MO Center= 5.4D-02, 2.5D-02, -7.7D-03, r^2= 1.0D+01 2315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2316 ----- ------------ --------------- ----- ------------ --------------- 2317 69 11.963944 5 Li s 98 -9.553914 6 Li s 2318 127 -6.795841 7 Li s 10 4.386111 1 Li s 2319 65 3.589759 5 Li s 33 -3.374344 2 H s 2320 94 -2.866891 6 Li s 68 2.742833 5 Li pz 2321 43 2.694502 3 H s 72 2.599483 5 Li pz 2322 2323 Vector 77 Occ=0.000000D+00 E= 3.774173D-01 2324 MO Center= -1.5D-02, 1.5D-02, 9.4D-02, r^2= 1.0D+01 2325 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2326 ----- ------------ --------------- ----- ------------ --------------- 2327 127 13.133864 7 Li s 98 -11.197979 6 Li s 2328 123 3.940602 7 Li s 53 -3.704188 4 H s 2329 94 -3.359849 6 Li s 43 3.158231 3 H s 2330 124 2.625270 7 Li px 125 -2.593121 7 Li py 2331 95 2.368010 6 Li px 96 -2.330818 6 Li py 2332 2333 Vector 78 Occ=0.000000D+00 E= 4.033905D-01 2334 MO Center= 2.5D-01, -3.1D-01, -7.5D-01, r^2= 1.1D+01 2335 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2336 ----- ------------ --------------- ----- ------------ --------------- 2337 131 18.926285 7 Li s 102 -13.029683 6 Li s 2338 52 9.983792 4 H s 42 -6.873525 3 H s 2339 127 6.502139 7 Li s 73 -4.549110 5 Li s 2340 98 -4.476576 6 Li s 7 -2.795199 1 Li px 2341 67 2.689719 5 Li py 32 -2.399895 2 H s 2342 2343 Vector 79 Occ=0.000000D+00 E= 4.033921D-01 2344 MO Center= -7.2D-01, -2.1D-01, 1.3D-01, r^2= 1.2D+01 2345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2346 ----- ------------ --------------- ----- ------------ --------------- 2347 73 17.757006 5 Li s 102 -14.229184 6 Li s 2348 32 9.368086 2 H s 42 -7.506819 3 H s 2349 69 6.103056 5 Li s 131 -5.394932 7 Li s 2350 98 -4.890518 6 Li s 52 -2.846231 4 H s 2351 9 -2.726383 1 Li pz 125 2.486725 7 Li py 2352 2353 Vector 80 Occ=0.000000D+00 E= 4.033965D-01 2354 MO Center= 4.7D-01, 5.2D-01, 6.2D-01, r^2= 1.1D+01 2355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2356 ----- ------------ --------------- ----- ------------ --------------- 2357 14 20.183159 1 Li s 149 10.649386 8 H s 2358 73 -8.760406 5 Li s 10 6.943006 1 Li s 2359 102 -6.369012 6 Li s 131 -5.053740 7 Li s 2360 32 -4.622470 2 H s 42 -3.360183 3 H s 2361 69 -3.013853 5 Li s 124 -2.862173 7 Li px 2362 2363 Vector 81 Occ=0.000000D+00 E= 4.276705D-01 2364 MO Center= 1.8D-06, -2.2D-05, -1.7D-05, r^2= 1.4D+01 2365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2366 ----- ------------ --------------- ----- ------------ --------------- 2367 10 2.436343 1 Li s 69 2.435841 5 Li s 2368 98 2.435746 6 Li s 127 2.435447 7 Li s 2369 6 2.297311 1 Li s 65 2.297259 5 Li s 2370 94 2.297260 6 Li s 123 2.297181 7 Li s 2371 33 -1.584621 2 H s 43 -1.584594 3 H s 2372 2373 Vector 82 Occ=0.000000D+00 E= 4.667047D-01 2374 MO Center= 2.0D-02, 1.8D-02, 3.2D-02, r^2= 8.9D+00 2375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2376 ----- ------------ --------------- ----- ------------ --------------- 2377 14 13.120226 1 Li s 73 -7.713944 5 Li s 2378 6 -4.258581 1 Li s 102 -3.065549 6 Li s 2379 65 2.504187 5 Li s 131 -2.340737 7 Li s 2380 149 1.975623 8 H s 150 -1.663077 8 H s 2381 124 -1.621866 7 Li px 95 -1.609262 6 Li px 2382 2383 Vector 83 Occ=0.000000D+00 E= 4.667061D-01 2384 MO Center= -2.9D-02, -4.4D-03, 1.3D-03, r^2= 8.9D+00 2385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2386 ----- ------------ --------------- ----- ------------ --------------- 2387 73 10.909240 5 Li s 102 -9.851007 6 Li s 2388 131 -4.389374 7 Li s 65 -3.541968 5 Li s 2389 14 3.331137 1 Li s 94 3.198318 6 Li s 2390 9 -2.123278 1 Li pz 126 -2.116528 7 Li pz 2391 68 -2.090350 5 Li pz 97 -2.092773 6 Li pz 2392 2393 Vector 84 Occ=0.000000D+00 E= 4.667073D-01 2394 MO Center= -1.0D-03, -2.2D-02, -3.7D-02, r^2= 8.9D+00 2395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2396 ----- ------------ --------------- ----- ------------ --------------- 2397 131 12.650086 7 Li s 102 -8.852515 6 Li s 2398 123 -4.107326 7 Li s 94 2.874272 6 Li s 2399 73 -2.510517 5 Li s 52 1.905205 4 H s 2400 7 -1.732174 1 Li px 66 -1.672552 5 Li px 2401 124 -1.671663 7 Li px 95 -1.644969 6 Li px 2402 2403 Vector 85 Occ=0.000000D+00 E= 4.667306D-01 2404 MO Center= 1.0D-03, 3.7D-03, -1.2D-03, r^2= 9.7D+00 2405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2406 ----- ------------ --------------- ----- ------------ --------------- 2407 67 -1.431324 5 Li py 125 -1.430927 7 Li py 2408 8 1.416293 1 Li py 96 1.416586 6 Li py 2409 144 1.223453 7 Li dyy 27 1.217283 1 Li dyy 2410 86 1.219944 5 Li dyy 115 1.215150 6 Li dyy 2411 9 -1.170412 1 Li pz 68 -1.170334 5 Li pz 2412 2413 Vector 86 Occ=0.000000D+00 E= 4.667306D-01 2414 MO Center= 8.9D-03, 4.6D-03, 4.6D-03, r^2= 9.7D+00 2415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2416 ----- ------------ --------------- ----- ------------ --------------- 2417 66 -1.512729 5 Li px 95 -1.512414 6 Li px 2418 7 1.478655 1 Li px 124 1.479829 7 Li px 2419 112 1.288273 6 Li dxx 24 1.279247 1 Li dxx 2420 83 1.285507 5 Li dxx 141 1.269796 7 Li dxx 2421 97 0.983960 6 Li pz 126 0.982749 7 Li pz 2422 2423 Vector 87 Occ=0.000000D+00 E= 5.133762D-01 2424 MO Center= 5.7D-02, 5.3D-02, -2.4D-01, r^2= 9.2D+00 2425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2426 ----- ------------ --------------- ----- ------------ --------------- 2427 69 10.898156 5 Li s 10 -8.672304 1 Li s 2428 73 -4.371684 5 Li s 32 -3.742361 2 H s 2429 33 3.660229 2 H s 14 3.478783 1 Li s 2430 149 2.977919 8 H s 150 -2.912601 8 H s 2431 67 2.452262 5 Li py 66 2.428469 5 Li px 2432 2433 2434 center of mass 2435 -------------- 2436 x = 0.00000002 y = 0.00000002 z = 0.00000001 2437 2438 moments of inertia (a.u.) 2439 ------------------ 2440 178.185307893395 0.000008208379 0.000006086549 2441 0.000008208379 178.185305925816 0.000003901018 2442 0.000006086549 0.000003901018 178.185304400525 2443 2444 Multipole analysis of the density 2445 --------------------------------- 2446 2447 L x y z total alpha beta nuclear 2448 - - - - ----- ----- ---- ------- 2449 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 2450 2451 1 1 0 0 -0.000001 -0.000000 -0.000000 0.000000 2452 1 0 1 0 -0.000001 -0.000001 -0.000001 0.000000 2453 1 0 0 1 -0.000001 -0.000001 -0.000001 -0.000000 2454 2455 2 2 0 0 -14.820245 -30.165228 -30.165228 45.510211 2456 2 1 1 0 -0.000010 -0.000003 -0.000003 -0.000004 2457 2 1 0 1 -0.000007 -0.000002 -0.000002 -0.000003 2458 2 0 2 0 -14.820245 -30.165228 -30.165228 45.510212 2459 2 0 1 1 -0.000004 -0.000001 -0.000001 -0.000002 2460 2 0 0 2 -14.820245 -30.165229 -30.165229 45.510213 2461 2462 Line search: 2463 step= 1.00 grad=-2.0D-03 hess= 1.4D-04 energy= -32.150688 mode=restrict 2464 new step= 4.00 predicted energy= -32.154614 2465 2466 -------- 2467 Step 1 2468 -------- 2469 2470 2471 Geometry "geometry" -> "geometry" 2472 --------------------------------- 2473 2474 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2475 2476 No. Tag Charge X Y Z 2477 ---- ---------------- ---------- -------------- -------------- -------------- 2478 1 li 3.0000 -0.87388460 -0.87388466 -0.87388471 2479 2 h 1.0000 -0.99060109 -0.99060107 0.99060102 2480 3 h 1.0000 -0.99060109 0.99060108 -0.99060100 2481 4 h 1.0000 0.99060107 -0.99060102 -0.99060094 2482 5 li 3.0000 0.87388483 0.87388482 -0.87388497 2483 6 li 3.0000 0.87388485 -0.87388492 0.87388485 2484 7 li 3.0000 -0.87388491 0.87388487 0.87388488 2485 8 h 1.0000 0.99060087 0.99060082 0.99060074 2486 2487 Atomic Mass 2488 ----------- 2489 2490 li 7.016000 2491 h 1.007825 2492 2493 2494 Effective nuclear repulsion energy (a.u.) 24.8382657018 2495 2496 Nuclear Dipole moment (a.u.) 2497 ---------------------------- 2498 X Y Z 2499 ---------------- ---------------- ---------------- 2500 0.0000005185 0.0000002646 -0.0000000459 2501 2502 2503 NWChem DFT Module 2504 ----------------- 2505 2506 2507 2508 2509 Summary of "ao basis" -> "ao basis" (cartesian) 2510 ------------------------------------------------------------------------------ 2511 Tag Description Shells Functions and Types 2512 ---------------- ------------------------------ ------ --------------------- 2513 li 6-311++G(2d,2p) 11 29 5s4p2d 2514 h 6-311++G(2d,2p) 6 10 4s2p 2515 2516 2517 Caching 1-el integrals 2518 2519 General Information 2520 ------------------- 2521 SCF calculation type: DFT 2522 Wavefunction type: closed shell. 2523 No. of atoms : 8 2524 No. of electrons : 16 2525 Alpha electrons : 8 2526 Beta electrons : 8 2527 Charge : 0 2528 Spin multiplicity: 1 2529 Use of symmetry is: off; symmetry adaption is: off 2530 Maximum number of iterations: *** 2531 This is a Direct SCF calculation. 2532 AO basis - number of functions: 156 2533 number of shells: 68 2534 Convergence on energy requested: 1.00D-06 2535 Convergence on density requested: 1.00D-05 2536 Convergence on gradient requested: 5.00D-04 2537 2538 XC Information 2539 -------------- 2540 M05 metaGGA Exchange Functional 1.000 2541 2542 Grid Information 2543 ---------------- 2544 Grid used for XC integration: medium 2545 Radial quadrature: Mura-Knowles 2546 Angular quadrature: Lebedev. 2547 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2548 --- ---------- --------- --------- --------- 2549 li 1.45 49 22.0 434 2550 h 0.35 45 17.0 434 2551 Grid pruning is: on 2552 Number of quadrature shells: 376 2553 Spatial weights used: Erf1 2554 2555 Convergence Information 2556 ----------------------- 2557 Convergence aids based upon iterative change in 2558 total energy or number of iterations. 2559 Levelshifting, if invoked, occurs when the 2560 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2561 DIIS, if invoked, will attempt to extrapolate 2562 using up to (NFOCK): 10 stored Fock matrices. 2563 2564 Damping( 0%) Levelshifting(0.5) DIIS 2565 --------------- ------------------- --------------- 2566 dE on: start ASAP start 2567 dE off: 2 iters *** iters *** iters 2568 2569 2570 Screening Tolerance Information 2571 ------------------------------- 2572 Density screening/tol_rho: 1.00D-10 2573 AO Gaussian exp screening on grid/accAOfunc: 14 2574 CD Gaussian exp screening on grid/accCDfunc: 20 2575 XC Gaussian exp screening on grid/accXCfunc: 20 2576 Schwarz screening/accCoul: 1.00D-08 2577 2578 2579 Loading old vectors from job with title : 2580 2581 2582 2583 Time after variat. SCF: 58.8 2584 Time prior to 1st pass: 58.8 2585 2586 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 2587 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2588 Max. records in memory = 16 Max. recs in file = 253312716 2589 2590 Grid integrated density: 16.000120260588 2591 Requested integration accuracy: 0.10E-05 2592 2593 Memory utilization after 1st SCF pass: 2594 Heap Space remaining (MW): 12.88 12882468 2595 Stack Space remaining (MW): 13.11 13106180 2596 2597 convergence iter energy DeltaE RMS-Dens Diis-err time 2598 ---------------- ----- ----------------- --------- --------- --------- ------ 2599 d= 0,ls=0.0,diis 1 -32.1544452201 -5.70D+01 1.27D-03 1.18D-03 62.0 2600 Grid integrated density: 16.000122020510 2601 Requested integration accuracy: 0.10E-05 2602 d= 0,ls=0.0,diis 2 -32.1545629650 -1.18D-04 1.70D-03 3.98D-04 65.2 2603 Grid integrated density: 16.000121753941 2604 Requested integration accuracy: 0.10E-05 2605 d= 0,ls=0.0,diis 3 -32.1546100897 -4.71D-05 8.75D-04 5.12D-05 68.4 2606 Grid integrated density: 16.000121512008 2607 Requested integration accuracy: 0.10E-05 2608 d= 0,ls=0.0,diis 4 -32.1546211633 -1.11D-05 2.67D-04 5.81D-06 71.6 2609 Grid integrated density: 16.000121693270 2610 Requested integration accuracy: 0.10E-05 2611 d= 0,ls=0.0,diis 5 -32.1546230622 -1.90D-06 2.71D-05 4.79D-09 74.7 2612 Grid integrated density: 16.000121689299 2613 Requested integration accuracy: 0.10E-05 2614 d= 0,ls=0.0,diis 6 -32.1546230636 -1.44D-09 5.24D-06 3.63D-10 77.9 2615 2616 2617 Total DFT energy = -32.154623063602 2618 One electron energy = -91.632739685447 2619 Coulomb energy = 43.309917220186 2620 Exchange-Corr. energy = -8.670066300173 2621 Nuclear repulsion energy = 24.838265701832 2622 2623 Numeric. integr. density = 16.000121689299 2624 2625 Total iterative time = 19.1s 2626 2627 2628 2629 DFT Final Molecular Orbital Analysis 2630 ------------------------------------ 2631 2632 Vector 1 Occ=2.000000D+00 E=-1.756934D+00 2633 MO Center= 7.6D-07, 2.1D-06, 1.6D-06, r^2= 2.4D+00 2634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2635 ----- ------------ --------------- ----- ------------ --------------- 2636 1 0.310845 1 Li s 60 0.310846 5 Li s 2637 89 0.310846 6 Li s 118 0.310847 7 Li s 2638 2 0.201244 1 Li s 61 0.201245 5 Li s 2639 90 0.201245 6 Li s 119 0.201245 7 Li s 2640 2641 Vector 2 Occ=2.000000D+00 E=-1.755262D+00 2642 MO Center= -3.9D-01, 6.0D-01, 6.3D-01, r^2= 1.5D+00 2643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2644 ----- ------------ --------------- ----- ------------ --------------- 2645 118 0.526720 7 Li s 119 0.334576 7 Li s 2646 89 -0.238738 6 Li s 60 -0.226391 5 Li s 2647 131 0.221569 7 Li s 90 -0.151648 6 Li s 2648 2649 Vector 3 Occ=2.000000D+00 E=-1.755261D+00 2650 MO Center= 8.7D-01, -3.9D-03, 3.7D-03, r^2= 1.7D+00 2651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2652 ----- ------------ --------------- ----- ------------ --------------- 2653 60 0.440199 5 Li s 89 -0.442116 6 Li s 2654 61 0.279618 5 Li s 90 -0.280836 6 Li s 2655 73 0.185183 5 Li s 102 -0.185982 6 Li s 2656 2657 Vector 4 Occ=2.000000D+00 E=-1.755261D+00 2658 MO Center= -4.9D-01, -6.0D-01, -6.3D-01, r^2= 1.4D+00 2659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2660 ----- ------------ --------------- ----- ------------ --------------- 2661 1 0.536820 1 Li s 2 0.340992 1 Li s 2662 14 0.225957 1 Li s 60 -0.216978 5 Li s 2663 89 -0.199108 6 Li s 2664 2665 Vector 5 Occ=2.000000D+00 E=-2.214761D-01 2666 MO Center= 1.0D-06, 1.0D-06, 1.1D-06, r^2= 3.4D+00 2667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2668 ----- ------------ --------------- ----- ------------ --------------- 2669 6 0.150199 1 Li s 65 0.150212 5 Li s 2670 94 0.150214 6 Li s 123 0.150215 7 Li s 2671 2672 Vector 6 Occ=2.000000D+00 E=-1.668055D-01 2673 MO Center= 5.4D-01, 5.7D-01, 6.3D-01, r^2= 3.3D+00 2674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2675 ----- ------------ --------------- ----- ------------ --------------- 2676 14 0.819039 1 Li s 73 -0.318514 5 Li s 2677 148 0.274437 8 H s 102 -0.265945 6 Li s 2678 149 0.243175 8 H s 131 -0.234578 7 Li s 2679 147 0.177689 8 H s 2680 2681 Vector 7 Occ=2.000000D+00 E=-1.668055D-01 2682 MO Center= -8.2D-01, -2.0D-01, 1.4D-01, r^2= 3.6D+00 2683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2684 ----- ------------ --------------- ----- ------------ --------------- 2685 73 0.717676 5 Li s 102 -0.586386 6 Li s 2686 31 0.241592 2 H s 32 0.214059 2 H s 2687 41 -0.197399 3 H s 42 -0.174901 3 H s 2688 131 -0.171077 7 Li s 30 0.156422 2 H s 2689 2690 Vector 8 Occ=2.000000D+00 E=-1.668055D-01 2691 MO Center= 2.8D-01, -3.8D-01, -7.8D-01, r^2= 3.5D+00 2692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2693 ----- ------------ --------------- ----- ------------ --------------- 2694 131 0.763344 7 Li s 102 -0.502976 6 Li s 2695 51 0.257158 4 H s 52 0.227847 4 H s 2696 73 -0.227259 5 Li s 41 -0.169449 3 H s 2697 50 0.166500 4 H s 42 -0.150135 3 H s 2698 2699 Vector 9 Occ=0.000000D+00 E=-5.782840D-02 2700 MO Center= 6.3D-06, 9.9D-08, -4.7D-06, r^2= 1.4D+01 2701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2702 ----- ------------ --------------- ----- ------------ --------------- 2703 10 0.401641 1 Li s 69 0.402131 5 Li s 2704 98 0.402214 6 Li s 127 0.402305 7 Li s 2705 33 -0.186316 2 H s 43 -0.186317 3 H s 2706 53 -0.186326 4 H s 150 -0.186280 8 H s 2707 2708 Vector 10 Occ=0.000000D+00 E=-4.643801D-02 2709 MO Center= -9.1D-01, -9.9D-01, -1.2D+00, r^2= 1.1D+01 2710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2711 ----- ------------ --------------- ----- ------------ --------------- 2712 10 2.341491 1 Li s 14 1.170932 1 Li s 2713 69 -0.981029 5 Li s 98 -0.746253 6 Li s 2714 127 -0.614017 7 Li s 73 -0.488108 5 Li s 2715 102 -0.374772 6 Li s 131 -0.308048 7 Li s 2716 150 0.233193 8 H s 11 0.203519 1 Li px 2717 2718 Vector 11 Occ=0.000000D+00 E=-4.643765D-02 2719 MO Center= 1.4D+00, 4.2D-01, -2.7D-01, r^2= 1.2D+01 2720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2721 ----- ------------ --------------- ----- ------------ --------------- 2722 69 2.071913 5 Li s 98 -1.629689 6 Li s 2723 73 1.025656 5 Li s 102 -0.805789 6 Li s 2724 127 -0.626565 7 Li s 131 -0.309407 7 Li s 2725 72 0.207935 5 Li pz 33 0.206565 2 H s 2726 10 0.184414 1 Li s 101 0.182045 6 Li pz 2727 2728 Vector 12 Occ=0.000000D+00 E=-4.643754D-02 2729 MO Center= -4.6D-01, 5.7D-01, 1.4D+00, r^2= 1.1D+01 2730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2731 ----- ------------ --------------- ----- ------------ --------------- 2732 127 2.182124 7 Li s 98 -1.522695 6 Li s 2733 131 1.077810 7 Li s 102 -0.751848 6 Li s 2734 69 -0.525966 5 Li s 73 -0.259725 5 Li s 2735 53 0.217648 4 H s 128 0.206382 7 Li px 2736 129 -0.191306 7 Li py 52 0.174976 4 H s 2737 2738 Vector 13 Occ=0.000000D+00 E=-4.422847D-03 2739 MO Center= 1.1D-05, 1.2D-05, 2.0D-05, r^2= 2.0D+01 2740 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2741 ----- ------------ --------------- ----- ------------ --------------- 2742 13 0.390828 1 Li pz 72 0.390593 5 Li pz 2743 101 -0.391502 6 Li pz 130 -0.391364 7 Li pz 2744 12 -0.287947 1 Li py 71 0.288604 5 Li py 2745 100 -0.287792 6 Li py 129 0.288254 7 Li py 2746 105 -0.191232 6 Li pz 134 -0.190315 7 Li pz 2747 2748 Vector 14 Occ=0.000000D+00 E=-4.422843D-03 2749 MO Center= 1.7D-05, 2.1D-05, 2.2D-05, r^2= 2.0D+01 2750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2751 ----- ------------ --------------- ----- ------------ --------------- 2752 11 0.391950 1 Li px 70 -0.392321 5 Li px 2753 99 -0.392404 6 Li px 128 0.391919 7 Li px 2754 12 -0.285139 1 Li py 71 0.285229 5 Li py 2755 100 -0.285038 6 Li py 129 0.285424 7 Li py 2756 74 -0.190305 5 Li px 103 -0.190840 6 Li px 2757 2758 Vector 15 Occ=0.000000D+00 E= 5.843349D-03 2759 MO Center= 1.3D+00, 1.4D+00, 1.5D+00, r^2= 4.3D+01 2760 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2761 ----- ------------ --------------- ----- ------------ --------------- 2762 14 34.642701 1 Li s 73 -13.220717 5 Li s 2763 102 -11.337367 6 Li s 131 -10.084692 7 Li s 2764 15 3.279787 1 Li px 16 3.223293 1 Li py 2765 17 3.137182 1 Li pz 74 1.954259 5 Li px 2766 75 1.895633 5 Li py 103 1.838476 6 Li px 2767 2768 Vector 16 Occ=0.000000D+00 E= 5.852727D-03 2769 MO Center= -1.9D+00, -6.6D-01, 4.5D-01, r^2= 4.4D+01 2770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2771 ----- ------------ --------------- ----- ------------ --------------- 2772 73 30.798721 5 Li s 102 -23.150818 6 Li s 2773 131 -9.157471 7 Li s 76 3.408684 5 Li pz 2774 105 2.927569 6 Li pz 75 -2.902878 5 Li py 2775 104 -2.438995 6 Li py 74 -2.253833 5 Li px 2776 134 2.066775 7 Li pz 17 1.585762 1 Li pz 2777 2778 Vector 17 Occ=0.000000D+00 E= 5.854272D-03 2779 MO Center= 5.7D-01, -7.2D-01, -2.0D+00, r^2= 4.4D+01 2780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2781 ----- ------------ --------------- ----- ------------ --------------- 2782 131 31.479194 7 Li s 102 -22.678491 6 Li s 2783 73 -7.631011 5 Li s 132 3.357420 7 Li px 2784 133 -3.048626 7 Li py 103 2.807270 6 Li px 2785 104 -2.512481 6 Li py 134 -2.347397 7 Li pz 2786 74 1.878856 5 Li px 15 1.328266 1 Li px 2787 2788 Vector 18 Occ=0.000000D+00 E= 1.065724D-02 2789 MO Center= -1.9D-03, -2.5D-03, -3.0D-03, r^2= 8.2D+01 2790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2791 ----- ------------ --------------- ----- ------------ --------------- 2792 15 0.756782 1 Li px 16 0.757544 1 Li py 2793 17 0.758159 1 Li pz 76 0.745852 5 Li pz 2794 104 0.744195 6 Li py 74 -0.739964 5 Li px 2795 75 -0.739184 5 Li py 103 -0.738712 6 Li px 2796 132 0.741661 7 Li px 105 -0.737422 6 Li pz 2797 2798 Vector 19 Occ=0.000000D+00 E= 1.642118D-02 2799 MO Center= -2.1D+00, -2.2D+00, -2.5D+00, r^2= 7.8D+01 2800 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2801 ----- ------------ --------------- ----- ------------ --------------- 2802 14 96.407986 1 Li s 73 -37.806138 5 Li s 2803 102 -30.967750 6 Li s 131 -27.631591 7 Li s 2804 15 10.212018 1 Li px 16 10.109910 1 Li py 2805 17 9.891234 1 Li pz 74 5.379273 5 Li px 2806 75 5.267139 5 Li py 103 4.818913 6 Li px 2807 2808 Vector 20 Occ=0.000000D+00 E= 1.644162D-02 2809 MO Center= 2.9D+00, 1.2D+00, -7.8D-01, r^2= 8.3D+01 2810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2811 ----- ------------ --------------- ----- ------------ --------------- 2812 73 86.660045 5 Li s 102 -62.512182 6 Li s 2813 131 -29.578545 7 Li s 76 10.219735 5 Li pz 2814 75 -9.017208 5 Li py 105 8.183183 6 Li pz 2815 74 -7.937787 5 Li px 104 -7.063191 6 Li py 2816 134 5.476900 7 Li pz 14 5.431141 1 Li s 2817 2818 Vector 21 Occ=0.000000D+00 E= 1.644545D-02 2819 MO Center= -8.3D-01, 9.9D-01, 3.3D+00, r^2= 8.2D+01 2820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2821 ----- ------------ --------------- ----- ------------ --------------- 2822 131 87.156640 7 Li s 102 -66.158140 6 Li s 2823 73 -17.764182 5 Li s 132 9.991831 7 Li px 2824 133 -9.472429 7 Li py 103 8.221981 6 Li px 2825 134 -7.869362 7 Li pz 104 -7.771377 6 Li py 2826 105 4.754398 6 Li pz 74 4.227023 5 Li px 2827 2828 Vector 22 Occ=0.000000D+00 E= 2.858315D-02 2829 MO Center= -1.3D-03, -9.5D-04, -9.6D-05, r^2= 7.4D+01 2830 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2831 ----- ------------ --------------- ----- ------------ --------------- 2832 105 -1.240394 6 Li pz 134 -1.237495 7 Li pz 2833 17 1.211145 1 Li pz 76 1.192797 5 Li pz 2834 75 0.770755 5 Li py 133 0.753522 7 Li py 2835 16 -0.748809 1 Li py 104 -0.735318 6 Li py 2836 74 0.484518 5 Li px 15 -0.467017 1 Li px 2837 2838 Vector 23 Occ=0.000000D+00 E= 2.858316D-02 2839 MO Center= -2.3D-04, -5.4D-04, -1.2D-03, r^2= 7.4D+01 2840 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2841 ----- ------------ --------------- ----- ------------ --------------- 2842 103 -1.152119 6 Li px 74 -1.145862 5 Li px 2843 15 1.137551 1 Li px 132 1.119913 7 Li px 2844 133 0.992426 7 Li py 75 0.982682 5 Li py 2845 16 -0.966968 1 Li py 104 -0.958083 6 Li py 2846 128 -0.375973 7 Li px 11 -0.372997 1 Li px 2847 2848 Vector 24 Occ=0.000000D+00 E= 2.928918D-02 2849 MO Center= 1.7D-01, 2.9D-01, -1.2D-01, r^2= 8.5D+01 2850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2851 ----- ------------ --------------- ----- ------------ --------------- 2852 76 9.745110 5 Li pz 73 8.959146 5 Li s 2853 17 -8.626083 1 Li pz 133 -5.040810 7 Li py 2854 132 -5.005295 7 Li px 104 -4.772220 6 Li py 2855 75 4.315315 5 Li py 15 4.273260 1 Li px 2856 16 4.044811 1 Li py 131 -3.905713 7 Li s 2857 2858 Vector 25 Occ=0.000000D+00 E= 2.928971D-02 2859 MO Center= -1.2D-01, -6.2D-02, 4.9D-01, r^2= 8.5D+01 2860 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2861 ----- ------------ --------------- ----- ------------ --------------- 2862 104 8.364421 6 Li py 132 -8.338824 7 Li px 2863 16 -7.432981 1 Li py 102 7.384022 6 Li s 2864 15 7.251914 1 Li px 131 -6.644989 7 Li s 2865 134 -5.807953 7 Li pz 105 5.701863 6 Li pz 2866 74 -1.823651 5 Li px 75 1.729206 5 Li py 2867 2868 Vector 26 Occ=0.000000D+00 E= 2.929429D-02 2869 MO Center= 3.4D-01, 2.7D-01, 2.3D-01, r^2= 8.5D+01 2870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2871 ----- ------------ --------------- ----- ------------ --------------- 2872 74 7.941434 5 Li px 103 -7.945206 6 Li px 2873 75 -7.215054 5 Li py 133 7.234620 7 Li py 2874 105 6.442136 6 Li pz 134 -6.445615 7 Li pz 2875 16 1.498238 1 Li py 104 -1.478838 6 Li py 2876 15 -0.774724 1 Li px 132 0.771020 7 Li px 2877 2878 Vector 27 Occ=0.000000D+00 E= 2.992444D-02 2879 MO Center= 1.1D+00, 1.0D+00, 1.1D+00, r^2= 7.1D+01 2880 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2881 ----- ------------ --------------- ----- ------------ --------------- 2882 14 108.237280 1 Li s 73 -40.312872 5 Li s 2883 102 -35.767194 6 Li s 131 -32.148970 7 Li s 2884 15 9.714064 1 Li px 16 9.407594 1 Li py 2885 17 9.101914 1 Li pz 74 5.648364 5 Li px 2886 75 5.543157 5 Li py 103 5.310842 6 Li px 2887 2888 Vector 28 Occ=0.000000D+00 E= 2.997983D-02 2889 MO Center= -1.7D+00, -7.1D-01, 5.5D-02, r^2= 7.1D+01 2890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2891 ----- ------------ --------------- ----- ------------ --------------- 2892 73 95.800732 5 Li s 102 -75.379495 6 Li s 2893 131 -24.143041 7 Li s 76 9.169257 5 Li pz 2894 75 -9.016071 5 Li py 105 8.853898 6 Li pz 2895 104 -6.950868 6 Li py 74 -6.777797 5 Li px 2896 134 5.492901 7 Li pz 17 5.192350 1 Li pz 2897 2898 Vector 29 Occ=0.000000D+00 E= 2.998927D-02 2899 MO Center= 2.4D-01, -8.4D-01, -1.7D+00, r^2= 7.1D+01 2900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2901 ----- ------------ --------------- ----- ------------ --------------- 2902 131 99.969131 7 Li s 102 -68.157139 6 Li s 2903 73 -28.292463 5 Li s 132 9.302397 7 Li px 2904 133 -9.116250 7 Li py 103 8.127101 6 Li px 2905 134 -7.623935 7 Li pz 104 -6.594599 6 Li py 2906 74 5.782228 5 Li px 15 4.611004 1 Li px 2907 2908 Vector 30 Occ=0.000000D+00 E= 3.228158D-02 2909 MO Center= 6.4D-03, 8.3D-03, 1.0D-02, r^2= 5.3D+01 2910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2911 ----- ------------ --------------- ----- ------------ --------------- 2912 105 1.241624 6 Li pz 133 1.243503 7 Li py 2913 134 1.246054 7 Li pz 74 1.231268 5 Li px 2914 75 1.234296 5 Li py 103 1.236047 6 Li px 2915 132 -1.216347 7 Li px 76 -1.204523 5 Li pz 2916 104 -1.209809 6 Li py 10 1.174647 1 Li s 2917 2918 Vector 31 Occ=0.000000D+00 E= 5.246031D-02 2919 MO Center= -4.8D-01, -5.1D-01, -5.7D-01, r^2= 6.5D+01 2920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2921 ----- ------------ --------------- ----- ------------ --------------- 2922 14 152.540582 1 Li s 73 -59.021568 5 Li s 2923 102 -49.381046 6 Li s 131 -44.137691 7 Li s 2924 15 15.201483 1 Li px 16 15.035851 1 Li py 2925 17 14.723793 1 Li pz 10 12.065135 1 Li s 2926 74 8.010281 5 Li px 75 7.842029 5 Li py 2927 2928 Vector 32 Occ=0.000000D+00 E= 5.255809D-02 2929 MO Center= 6.9D-01, 2.7D-01, -1.8D-01, r^2= 6.6D+01 2930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2931 ----- ------------ --------------- ----- ------------ --------------- 2932 73 137.863018 5 Li s 102 -100.852070 6 Li s 2933 131 -44.756193 7 Li s 76 15.244308 5 Li pz 2934 75 -13.592301 5 Li py 105 12.422110 6 Li pz 2935 74 -11.796062 5 Li px 69 10.873530 5 Li s 2936 104 -10.722394 6 Li py 134 8.097237 7 Li pz 2937 2938 Vector 33 Occ=0.000000D+00 E= 5.257551D-02 2939 MO Center= -2.0D-01, 2.4D-01, 7.5D-01, r^2= 6.6D+01 2940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2941 ----- ------------ --------------- ----- ------------ --------------- 2942 131 139.594583 7 Li s 102 -104.012528 6 Li s 2943 73 -30.494749 5 Li s 132 15.027877 7 Li px 2944 133 -14.230568 7 Li py 103 12.305234 6 Li px 2945 134 -11.884948 7 Li pz 104 -11.479689 6 Li py 2946 127 10.994831 7 Li s 98 -8.204046 6 Li s 2947 2948 Vector 34 Occ=0.000000D+00 E= 5.971539D-02 2949 MO Center= 1.6D-01, -2.2D-01, -3.6D-01, r^2= 3.7D+01 2950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2951 ----- ------------ --------------- ----- ------------ --------------- 2952 17 4.905083 1 Li pz 76 -4.862200 5 Li pz 2953 16 -4.146614 1 Li py 104 4.109716 6 Li py 2954 74 -3.279895 5 Li px 103 3.265305 6 Li px 2955 13 -2.848588 1 Li pz 72 2.854615 5 Li pz 2956 12 2.403386 1 Li py 100 -2.410939 6 Li py 2957 2958 Vector 35 Occ=0.000000D+00 E= 5.971555D-02 2959 MO Center= -4.2D-01, -5.3D-02, 4.9D-02, r^2= 3.7D+01 2960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2961 ----- ------------ --------------- ----- ------------ --------------- 2962 15 5.248081 1 Li px 132 -5.168320 7 Li px 2963 16 -3.249139 1 Li py 104 3.226670 6 Li py 2964 11 -3.031011 1 Li px 128 3.044417 7 Li px 2965 133 -2.660777 7 Li py 75 2.638252 5 Li py 2966 134 -2.629027 7 Li pz 105 2.614159 6 Li pz 2967 2968 Vector 36 Occ=0.000000D+00 E= 5.971609D-02 2969 MO Center= 2.6D-01, 2.8D-01, 3.2D-01, r^2= 3.7D+01 2970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2971 ----- ------------ --------------- ----- ------------ --------------- 2972 105 4.519114 6 Li pz 134 -4.513697 7 Li pz 2973 75 -4.279235 5 Li py 133 4.268244 7 Li py 2974 74 4.105159 5 Li px 103 -4.097802 6 Li px 2975 101 -2.625169 6 Li pz 130 2.626302 7 Li pz 2976 71 2.486887 5 Li py 129 -2.489264 7 Li py 2977 2978 Vector 37 Occ=0.000000D+00 E= 6.627725D-02 2979 MO Center= -2.4D-01, 3.4D-01, 5.0D-01, r^2= 2.6D+01 2980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2981 ----- ------------ --------------- ----- ------------ --------------- 2982 127 27.264707 7 Li s 98 -15.129136 6 Li s 2983 69 -9.696527 5 Li s 53 5.767628 4 H s 2984 128 5.557391 7 Li px 129 -5.349506 7 Li py 2985 130 -5.195551 7 Li pz 99 3.397268 6 Li px 2986 43 -3.199890 3 H s 100 -3.190722 6 Li py 2987 2988 Vector 38 Occ=0.000000D+00 E= 6.627876D-02 2989 MO Center= 6.0D-01, 6.4D-02, -5.2D-02, r^2= 2.6D+01 2990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2991 ----- ------------ --------------- ----- ------------ --------------- 2992 69 24.074712 5 Li s 98 -21.883784 6 Li s 2993 33 5.092138 2 H s 72 5.004696 5 Li pz 2994 71 -4.868514 5 Li py 43 -4.629448 3 H s 2995 101 4.613973 6 Li pz 100 -4.478714 6 Li py 2996 70 -4.345785 5 Li px 99 3.831514 6 Li px 2997 2998 Vector 39 Occ=0.000000D+00 E= 6.628291D-02 2999 MO Center= -3.5D-01, -4.1D-01, -4.5D-01, r^2= 2.6D+01 3000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3001 ----- ------------ --------------- ----- ------------ --------------- 3002 10 28.233755 1 Li s 69 -11.428828 5 Li s 3003 98 -9.814983 6 Li s 127 -6.988033 7 Li s 3004 150 5.967782 8 H s 11 5.626408 1 Li px 3005 12 5.548022 1 Li py 13 5.500793 1 Li pz 3006 70 2.636493 5 Li px 71 2.557089 5 Li py 3007 3008 Vector 40 Occ=0.000000D+00 E= 7.349481D-02 3009 MO Center= -7.8D-04, -6.9D-04, -8.5D-04, r^2= 3.5D+01 3010 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3011 ----- ------------ --------------- ----- ------------ --------------- 3012 33 4.014848 2 H s 43 4.013835 3 H s 3013 53 4.013696 4 H s 150 4.017277 8 H s 3014 10 -2.992588 1 Li s 69 -3.000989 5 Li s 3015 98 -3.004536 6 Li s 127 -3.004501 7 Li s 3016 11 -1.915916 1 Li px 12 -1.916115 1 Li py 3017 3018 Vector 41 Occ=0.000000D+00 E= 9.779734D-02 3019 MO Center= -7.9D-06, 1.8D-04, -1.6D-04, r^2= 2.3D+01 3020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3021 ----- ------------ --------------- ----- ------------ --------------- 3022 13 0.895259 1 Li pz 72 0.895031 5 Li pz 3023 101 -0.895079 6 Li pz 130 -0.894903 7 Li pz 3024 12 -0.642252 1 Li py 71 0.642671 5 Li py 3025 100 -0.642308 6 Li py 129 0.642751 7 Li py 3026 17 -0.544590 1 Li pz 76 -0.545634 5 Li pz 3027 3028 Vector 42 Occ=0.000000D+00 E= 9.779734D-02 3029 MO Center= 2.3D-05, -6.0D-04, -2.2D-04, r^2= 2.3D+01 3030 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3031 ----- ------------ --------------- ----- ------------ --------------- 3032 11 0.887178 1 Li px 70 -0.887761 5 Li px 3033 99 -0.887767 6 Li px 128 0.888136 7 Li px 3034 12 -0.663476 1 Li py 71 0.662252 5 Li py 3035 100 -0.662889 6 Li py 129 0.661748 7 Li py 3036 15 -0.543505 1 Li px 74 0.540711 5 Li px 3037 3038 Vector 43 Occ=0.000000D+00 E= 1.006776D-01 3039 MO Center= -9.3D-01, -9.6D-01, -1.0D+00, r^2= 3.6D+01 3040 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3041 ----- ------------ --------------- ----- ------------ --------------- 3042 14 114.068312 1 Li s 73 -43.496835 5 Li s 3043 102 -37.001350 6 Li s 131 -33.487349 7 Li s 3044 15 10.517648 1 Li px 16 10.385956 1 Li py 3045 17 10.144381 1 Li pz 74 5.809208 5 Li px 3046 75 5.679444 5 Li py 103 5.381066 6 Li px 3047 3048 Vector 44 Occ=0.000000D+00 E= 1.007384D-01 3049 MO Center= 1.2D+00, 5.1D-01, -3.4D-01, r^2= 3.7D+01 3050 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3051 ----- ------------ --------------- ----- ------------ --------------- 3052 73 103.588217 5 Li s 102 -74.825247 6 Li s 3053 131 -33.968941 7 Li s 76 10.840921 5 Li pz 3054 75 -9.402904 5 Li py 105 8.943335 6 Li pz 3055 74 -7.890644 5 Li px 104 -7.486428 6 Li py 3056 134 6.251590 7 Li pz 14 5.224152 1 Li s 3057 3058 Vector 45 Occ=0.000000D+00 E= 1.007483D-01 3059 MO Center= -3.3D-01, 4.0D-01, 1.3D+00, r^2= 3.7D+01 3060 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3061 ----- ------------ --------------- ----- ------------ --------------- 3062 131 104.198604 7 Li s 102 -78.486185 6 Li s 3063 73 -22.351879 5 Li s 132 10.574580 7 Li px 3064 133 -9.882199 7 Li py 103 8.900214 6 Li px 3065 104 -8.192265 6 Li py 134 -7.808448 7 Li pz 3066 74 5.205526 5 Li px 105 4.223510 6 Li pz 3067 3068 Vector 46 Occ=0.000000D+00 E= 1.010450D-01 3069 MO Center= 4.1D-02, 5.2D-02, 6.9D-02, r^2= 3.8D+01 3070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3071 ----- ------------ --------------- ----- ------------ --------------- 3072 43 3.306715 3 H s 53 3.317916 4 H s 3073 33 3.288475 2 H s 150 3.188412 8 H s 3074 14 3.079521 1 Li s 131 -2.483106 7 Li s 3075 102 -2.002944 6 Li s 134 1.321276 7 Li pz 3076 105 1.289622 6 Li pz 133 1.292423 7 Li py 3077 3078 Vector 47 Occ=0.000000D+00 E= 1.229398D-01 3079 MO Center= -5.6D-04, -4.9D-04, -8.2D-04, r^2= 2.5D+01 3080 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3081 ----- ------------ --------------- ----- ------------ --------------- 3082 33 13.353784 2 H s 43 13.350418 3 H s 3083 53 13.349815 4 H s 150 13.361888 8 H s 3084 10 -10.541359 1 Li s 69 -10.490517 5 Li s 3085 98 -10.470836 6 Li s 127 -10.467587 7 Li s 3086 11 -3.124087 1 Li px 12 -3.124514 1 Li py 3087 3088 Vector 48 Occ=0.000000D+00 E= 1.269824D-01 3089 MO Center= 2.9D-01, 3.1D-01, 3.6D-01, r^2= 2.6D+01 3090 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3091 ----- ------------ --------------- ----- ------------ --------------- 3092 10 37.383107 1 Li s 69 -15.732070 5 Li s 3093 14 13.609778 1 Li s 98 -11.735043 6 Li s 3094 127 -9.969601 7 Li s 150 -6.567722 8 H s 3095 11 6.322854 1 Li px 12 6.145468 1 Li py 3096 13 5.743309 1 Li pz 73 -5.749480 5 Li s 3097 3098 Vector 49 Occ=0.000000D+00 E= 1.270262D-01 3099 MO Center= -4.1D-01, -1.5D-01, 9.3D-02, r^2= 2.6D+01 3100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3101 ----- ------------ --------------- ----- ------------ --------------- 3102 69 33.358498 5 Li s 98 -25.134369 6 Li s 3103 73 12.387574 5 Li s 127 -11.362970 7 Li s 3104 102 -9.335238 6 Li s 72 6.852221 5 Li pz 3105 101 6.070061 6 Li pz 33 -5.868525 2 H s 3106 71 -5.397173 5 Li py 130 4.754662 7 Li pz 3107 3108 Vector 50 Occ=0.000000D+00 E= 1.270388D-01 3109 MO Center= 1.3D-01, -1.5D-01, -4.5D-01, r^2= 2.6D+01 3110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3111 ----- ------------ --------------- ----- ------------ --------------- 3112 127 34.419862 7 Li s 98 -25.368446 6 Li s 3113 131 12.845899 7 Li s 102 -9.475971 6 Li s 3114 69 -7.220002 5 Li s 128 6.564620 7 Li px 3115 53 -6.063595 4 H s 129 -6.022386 7 Li py 3116 99 5.699620 6 Li px 100 -5.156468 6 Li py 3117 3118 Vector 51 Occ=0.000000D+00 E= 1.649627D-01 3119 MO Center= 1.3D-01, -2.4D-01, -2.6D-01, r^2= 2.2D+01 3120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3121 ----- ------------ --------------- ----- ------------ --------------- 3122 13 -3.181209 1 Li pz 72 3.182788 5 Li pz 3123 12 3.091663 1 Li py 100 -3.092766 6 Li py 3124 17 2.708384 1 Li pz 76 -2.705433 5 Li pz 3125 16 -2.632126 1 Li py 104 2.629292 6 Li py 3126 99 -2.187128 6 Li px 9 2.176171 1 Li pz 3127 3128 Vector 52 Occ=0.000000D+00 E= 1.649627D-01 3129 MO Center= -3.7D-01, -1.0D-02, 8.3D-03, r^2= 2.2D+01 3130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3131 ----- ------------ --------------- ----- ------------ --------------- 3132 11 3.623295 1 Li px 128 -3.625097 7 Li px 3133 15 -3.086490 1 Li px 132 3.080493 7 Li px 3134 7 -2.479240 1 Li px 124 2.476914 7 Li px 3135 12 -1.889624 1 Li py 100 1.889997 6 Li py 3136 101 1.823469 6 Li pz 130 -1.822751 7 Li pz 3137 3138 Vector 53 Occ=0.000000D+00 E= 1.649629D-01 3139 MO Center= 2.3D-01, 2.5D-01, 2.5D-01, r^2= 2.2D+01 3140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3141 ----- ------------ --------------- ----- ------------ --------------- 3142 71 -2.985487 5 Li py 101 2.998944 6 Li pz 3143 129 2.985908 7 Li py 130 -2.999176 7 Li pz 3144 70 2.889515 5 Li px 99 -2.889705 6 Li px 3145 75 2.541426 5 Li py 105 -2.553024 6 Li pz 3146 133 -2.540675 7 Li py 134 2.552610 7 Li pz 3147 3148 Vector 54 Occ=0.000000D+00 E= 1.761558D-01 3149 MO Center= 1.2D-03, 1.4D-03, 1.6D-03, r^2= 2.0D+01 3150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3151 ----- ------------ --------------- ----- ------------ --------------- 3152 14 45.008595 1 Li s 73 -16.525940 5 Li s 3153 131 -14.717887 7 Li s 102 -13.764946 6 Li s 3154 150 -5.997079 8 H s 10 -5.848254 1 Li s 3155 16 4.634915 1 Li py 15 4.608835 1 Li px 3156 17 4.556460 1 Li pz 149 2.805609 8 H s 3157 3158 Vector 55 Occ=0.000000D+00 E= 1.761653D-01 3159 MO Center= -1.4D-04, -5.7D-04, 6.1D-04, r^2= 2.0D+01 3160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3161 ----- ------------ --------------- ----- ------------ --------------- 3162 73 41.240536 5 Li s 131 -28.397407 7 Li s 3163 102 -14.322285 6 Li s 33 -5.488741 2 H s 3164 69 -5.342172 5 Li s 76 4.643174 5 Li pz 3165 74 -4.198962 5 Li px 75 -3.801274 5 Li py 3166 53 3.779426 4 H s 127 3.678155 7 Li s 3167 3168 Vector 56 Occ=0.000000D+00 E= 1.761664D-01 3169 MO Center= 3.2D-05, 5.9D-04, -4.9D-04, r^2= 2.0D+01 3170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3171 ----- ------------ --------------- ----- ------------ --------------- 3172 102 40.509402 6 Li s 131 -31.824552 7 Li s 3173 73 -7.805563 5 Li s 43 -5.390908 3 H s 3174 98 -5.246984 6 Li s 104 4.494885 6 Li py 3175 103 -4.301403 6 Li px 53 4.234909 4 H s 3176 127 4.120293 7 Li s 133 3.773507 7 Li py 3177 3178 Vector 57 Occ=0.000000D+00 E= 1.996619D-01 3179 MO Center= -7.6D-03, -7.2D-03, -8.1D-03, r^2= 1.8D+01 3180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3181 ----- ------------ --------------- ----- ------------ --------------- 3182 14 51.672256 1 Li s 73 -19.459802 5 Li s 3183 131 -17.013269 7 Li s 10 15.478613 1 Li s 3184 102 -15.199422 6 Li s 6 -8.086409 1 Li s 3185 69 -5.829096 5 Li s 127 -5.088994 7 Li s 3186 16 4.900755 1 Li py 15 4.842086 1 Li px 3187 3188 Vector 58 Occ=0.000000D+00 E= 1.996718D-01 3189 MO Center= 3.2D-03, 9.8D-03, -2.1D-03, r^2= 1.8D+01 3190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3191 ----- ------------ --------------- ----- ------------ --------------- 3192 73 46.357102 5 Li s 131 -35.618020 7 Li s 3193 69 13.865774 5 Li s 102 -12.727114 6 Li s 3194 127 -10.653463 7 Li s 65 -7.238020 5 Li s 3195 123 5.561464 7 Li s 76 4.904788 5 Li pz 3196 74 -4.427411 5 Li px 68 -4.169768 5 Li pz 3197 3198 Vector 59 Occ=0.000000D+00 E= 1.996733D-01 3199 MO Center= 4.0D-03, -2.9D-03, 9.7D-03, r^2= 1.8D+01 3200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3201 ----- ------------ --------------- ----- ------------ --------------- 3202 102 47.898526 6 Li s 131 -33.604804 7 Li s 3203 98 14.323130 6 Li s 73 -12.586087 5 Li s 3204 127 -10.051389 7 Li s 94 -7.476923 6 Li s 3205 123 5.246273 7 Li s 104 4.945382 6 Li py 3206 103 -4.592837 6 Li px 96 -4.154691 6 Li py 3207 3208 Vector 60 Occ=0.000000D+00 E= 2.100978D-01 3209 MO Center= -1.3D-05, -3.6D-05, -4.5D-05, r^2= 1.2D+01 3210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3211 ----- ------------ --------------- ----- ------------ --------------- 3212 33 10.453368 2 H s 43 10.453510 3 H s 3213 53 10.453587 4 H s 150 10.452982 8 H s 3214 10 -7.506215 1 Li s 69 -7.510605 5 Li s 3215 98 -7.512266 6 Li s 127 -7.510698 7 Li s 3216 11 -1.780899 1 Li px 12 -1.781159 1 Li py 3217 3218 Vector 61 Occ=0.000000D+00 E= 2.908016D-01 3219 MO Center= -6.1D-05, -3.3D-05, -3.3D-05, r^2= 1.2D+01 3220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3221 ----- ------------ --------------- ----- ------------ --------------- 3222 33 4.050132 2 H s 43 4.050171 3 H s 3223 53 4.050193 4 H s 150 4.049999 8 H s 3224 10 -2.732648 1 Li s 69 -2.735176 5 Li s 3225 98 -2.735522 6 Li s 127 -2.735300 7 Li s 3226 32 -2.381437 2 H s 42 -2.381432 3 H s 3227 3228 Vector 62 Occ=0.000000D+00 E= 2.965143D-01 3229 MO Center= 5.9D-06, 9.2D-07, -6.6D-06, r^2= 1.1D+01 3230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3231 ----- ------------ --------------- ----- ------------ --------------- 3232 28 0.880705 1 Li dyz 87 -0.880871 5 Li dyz 3233 116 -0.880788 6 Li dyz 145 0.880937 7 Li dyz 3234 26 -0.666663 1 Li dxz 85 0.666836 5 Li dxz 3235 114 -0.666775 6 Li dxz 143 0.666629 7 Li dxz 3236 7 0.578241 1 Li px 66 -0.577968 5 Li px 3237 3238 Vector 63 Occ=0.000000D+00 E= 2.965143D-01 3239 MO Center= -1.7D-06, -1.1D-07, 8.0D-06, r^2= 1.1D+01 3240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3241 ----- ------------ --------------- ----- ------------ --------------- 3242 25 0.893406 1 Li dxy 84 0.893538 5 Li dxy 3243 113 -0.893461 6 Li dxy 142 -0.893513 7 Li dxy 3244 26 -0.632090 1 Li dxz 85 0.632062 5 Li dxz 3245 114 -0.632214 6 Li dxz 143 0.632255 7 Li dxz 3246 9 0.586598 1 Li pz 68 0.586842 5 Li pz 3247 3248 Vector 64 Occ=0.000000D+00 E= 3.074543D-01 3249 MO Center= 1.2D-01, -1.6D-01, -4.2D-01, r^2= 9.2D+00 3250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3251 ----- ------------ --------------- ----- ------------ --------------- 3252 29 1.040079 1 Li dzz 88 -1.040794 5 Li dzz 3253 27 -0.765956 1 Li dyy 115 0.766664 6 Li dyy 3254 25 0.679954 1 Li dxy 84 -0.679820 5 Li dxy 3255 83 0.619605 5 Li dxx 112 -0.619755 6 Li dxx 3256 26 -0.500749 1 Li dxz 114 0.500614 6 Li dxz 3257 3258 Vector 65 Occ=0.000000D+00 E= 3.074543D-01 3259 MO Center= -4.1D-01, -1.4D-01, 9.9D-02, r^2= 9.2D+00 3260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3261 ----- ------------ --------------- ----- ------------ --------------- 3262 24 1.043192 1 Li dxx 141 -1.042516 7 Li dxx 3263 27 -0.758125 1 Li dyy 115 0.758043 6 Li dyy 3264 28 0.680444 1 Li dyz 145 -0.680618 7 Li dyz 3265 117 -0.577715 6 Li dzz 146 0.577786 7 Li dzz 3266 26 -0.494222 1 Li dxz 114 0.494264 6 Li dxz 3267 3268 Vector 66 Occ=0.000000D+00 E= 3.074544D-01 3269 MO Center= 2.9D-01, 3.0D-01, 3.2D-01, r^2= 9.1D+00 3270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3271 ----- ------------ --------------- ----- ------------ --------------- 3272 117 0.898512 6 Li dzz 146 -0.898909 7 Li dzz 3273 86 -0.877175 5 Li dyy 144 0.877998 7 Li dyy 3274 83 0.863874 5 Li dxx 112 -0.864282 6 Li dxx 3275 113 -0.585512 6 Li dxy 142 0.585432 7 Li dxy 3276 85 0.572898 5 Li dxz 143 -0.572727 7 Li dxz 3277 3278 Vector 67 Occ=0.000000D+00 E= 3.079464D-01 3279 MO Center= -6.2D-01, -6.5D-01, -8.0D-01, r^2= 1.7D+01 3280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3281 ----- ------------ --------------- ----- ------------ --------------- 3282 14 55.826762 1 Li s 73 -23.990910 5 Li s 3283 102 -16.750561 6 Li s 131 -15.085407 7 Li s 3284 6 -14.193569 1 Li s 7 -7.024266 1 Li px 3285 8 -6.969624 1 Li py 9 -6.732910 1 Li pz 3286 65 6.100612 5 Li s 15 5.135346 1 Li px 3287 3288 Vector 68 Occ=0.000000D+00 E= 3.079639D-01 3289 MO Center= 8.1D-01, 4.4D-01, -2.3D-01, r^2= 1.8D+01 3290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3291 ----- ------------ --------------- ----- ------------ --------------- 3292 73 50.347247 5 Li s 102 -34.491056 6 Li s 3293 131 -21.359424 7 Li s 65 -12.784253 5 Li s 3294 94 8.759458 6 Li s 68 -6.950092 5 Li pz 3295 67 6.073541 5 Li py 66 5.645118 5 Li px 3296 14 5.503224 1 Li s 123 5.425211 7 Li s 3297 3298 Vector 69 Occ=0.000000D+00 E= 3.079690D-01 3299 MO Center= -1.9D-01, 2.1D-01, 1.0D+00, r^2= 1.7D+01 3300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3301 ----- ------------ --------------- ----- ------------ --------------- 3302 131 49.739139 7 Li s 102 -41.082938 6 Li s 3303 123 -12.630371 7 Li s 94 10.430635 6 Li s 3304 73 -6.838322 5 Li s 124 -6.629002 7 Li px 3305 125 6.466225 7 Li py 95 -5.747343 6 Li px 3306 96 5.583291 6 Li py 126 5.348885 7 Li pz 3307 3308 Vector 70 Occ=0.000000D+00 E= 3.626380D-01 3309 MO Center= -2.8D-01, -2.6D-01, 3.1D-01, r^2= 1.5D+01 3310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3311 ----- ------------ --------------- ----- ------------ --------------- 3312 97 4.937112 6 Li pz 126 -4.937525 7 Li pz 3313 7 4.698117 1 Li px 124 -4.702005 7 Li px 3314 8 -4.552614 1 Li py 96 4.556125 6 Li py 3315 101 -2.649778 6 Li pz 130 2.649213 7 Li pz 3316 11 -2.520329 1 Li px 128 2.518469 7 Li px 3317 3318 Vector 71 Occ=0.000000D+00 E= 3.626380D-01 3319 MO Center= -1.4D-01, 2.8D-01, -2.9D-01, r^2= 1.5D+01 3320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3321 ----- ------------ --------------- ----- ------------ --------------- 3322 9 5.054178 1 Li pz 68 -5.058110 5 Li pz 3323 67 -4.999195 5 Li py 125 5.001581 7 Li py 3324 7 -3.393920 1 Li px 124 3.396706 7 Li px 3325 13 -2.711165 1 Li pz 72 2.708197 5 Li pz 3326 71 2.684333 5 Li py 129 -2.682089 7 Li py 3327 3328 Vector 72 Occ=0.000000D+00 E= 3.626380D-01 3329 MO Center= 4.2D-01, -2.0D-02, -1.8D-02, r^2= 1.5D+01 3330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3331 ----- ------------ --------------- ----- ------------ --------------- 3332 66 5.792160 5 Li px 95 -5.792462 6 Li px 3333 8 3.199868 1 Li py 96 -3.201635 6 Li py 3334 70 -3.107261 5 Li px 99 3.106592 6 Li px 3335 67 -2.939802 5 Li py 125 2.937836 7 Li py 3336 9 -2.855876 1 Li pz 68 2.857697 5 Li pz 3337 3338 Vector 73 Occ=0.000000D+00 E= 3.711806D-01 3339 MO Center= -3.4D-02, -1.6D-02, 1.3D-02, r^2= 1.0D+01 3340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3341 ----- ------------ --------------- ----- ------------ --------------- 3342 69 15.437135 5 Li s 98 -9.903481 6 Li s 3343 127 -4.209773 7 Li s 65 4.132648 5 Li s 3344 33 -3.812220 2 H s 68 2.734467 5 Li pz 3345 72 2.697622 5 Li pz 67 -2.651992 5 Li py 3346 94 -2.651003 6 Li s 66 -2.461990 5 Li px 3347 3348 Vector 74 Occ=0.000000D+00 E= 3.711817D-01 3349 MO Center= 4.8D-03, -7.1D-03, -3.4D-02, r^2= 1.0D+01 3350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3351 ----- ------------ --------------- ----- ------------ --------------- 3352 127 14.073500 7 Li s 98 -11.917167 6 Li s 3353 123 3.767403 7 Li s 69 -3.676907 5 Li s 3354 53 -3.475456 4 H s 94 -3.190226 6 Li s 3355 43 2.942920 3 H s 128 2.729295 7 Li px 3356 124 2.585022 7 Li px 99 2.546166 6 Li px 3357 3358 Vector 75 Occ=0.000000D+00 E= 3.711844D-01 3359 MO Center= 2.9D-02, 2.4D-02, 2.1D-02, r^2= 1.0D+01 3360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3361 ----- ------------ --------------- ----- ------------ --------------- 3362 10 16.211029 1 Li s 127 -7.151615 7 Li s 3363 98 -5.178034 6 Li s 6 4.340161 1 Li s 3364 150 -4.003252 8 H s 69 -3.880667 5 Li s 3365 9 2.797455 1 Li pz 8 2.754782 1 Li py 3366 7 2.689524 1 Li px 13 2.581420 1 Li pz 3367 3368 Vector 76 Occ=0.000000D+00 E= 3.737152D-01 3369 MO Center= -2.5D-05, 7.9D-05, 2.1D-04, r^2= 1.0D+01 3370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3371 ----- ------------ --------------- ----- ------------ --------------- 3372 29 1.100473 1 Li dzz 88 1.100651 5 Li dzz 3373 117 1.100715 6 Li dzz 146 1.100688 7 Li dzz 3374 27 -0.778014 1 Li dyy 86 -0.778253 5 Li dyy 3375 115 -0.778150 6 Li dyy 144 -0.778120 7 Li dyy 3376 68 0.423107 5 Li pz 9 0.420580 1 Li pz 3377 3378 Vector 77 Occ=0.000000D+00 E= 3.737152D-01 3379 MO Center= 7.3D-05, 1.2D-05, -7.1D-05, r^2= 1.0D+01 3380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3381 ----- ------------ --------------- ----- ------------ --------------- 3382 24 1.084541 1 Li dxx 83 1.084680 5 Li dxx 3383 112 1.084785 6 Li dxx 141 1.084820 7 Li dxx 3384 27 -0.821524 1 Li dyy 86 -0.821575 5 Li dyy 3385 115 -0.821730 6 Li dyy 144 -0.821748 7 Li dyy 3386 7 0.414209 1 Li px 66 -0.414124 5 Li px 3387 3388 Vector 78 Occ=0.000000D+00 E= 3.987873D-01 3389 MO Center= 2.8D-01, -3.6D-01, -5.6D-01, r^2= 1.1D+01 3390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3391 ----- ------------ --------------- ----- ------------ --------------- 3392 131 16.751812 7 Li s 102 -9.402483 6 Li s 3393 52 8.993645 4 H s 73 -5.139558 5 Li s 3394 42 -5.046775 3 H s 127 4.687198 7 Li s 3395 32 -2.758856 2 H s 98 -2.630022 6 Li s 3396 7 -2.444112 1 Li px 67 2.293662 5 Li py 3397 3398 Vector 79 Occ=0.000000D+00 E= 3.987884D-01 3399 MO Center= -6.2D-01, -4.7D-02, 3.3D-02, r^2= 1.1D+01 3400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3401 ----- ------------ --------------- ----- ------------ --------------- 3402 73 14.349364 5 Li s 102 -13.488609 6 Li s 3403 32 7.703124 2 H s 42 -7.240656 3 H s 3404 69 4.016143 5 Li s 98 -3.774736 6 Li s 3405 131 -2.897919 7 Li s 9 -2.296504 1 Li pz 3406 126 -2.210502 7 Li pz 14 2.037160 1 Li s 3407 3408 Vector 80 Occ=0.000000D+00 E= 3.987899D-01 3409 MO Center= 3.4D-01, 4.0D-01, 5.3D-01, r^2= 1.1D+01 3410 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3411 ----- ------------ --------------- ----- ------------ --------------- 3412 14 17.064224 1 Li s 149 9.161407 8 H s 3413 73 -8.243200 5 Li s 102 -5.472810 6 Li s 3414 10 4.780142 1 Li s 32 -4.425705 2 H s 3415 131 -3.348222 7 Li s 42 -2.939033 3 H s 3416 124 -2.433901 7 Li px 96 -2.323682 6 Li py 3417 3418 Vector 81 Occ=0.000000D+00 E= 4.269832D-01 3419 MO Center= -4.7D-05, -4.6D-05, -5.2D-05, r^2= 1.4D+01 3420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3421 ----- ------------ --------------- ----- ------------ --------------- 3422 10 2.687490 1 Li s 69 2.686141 5 Li s 3423 98 2.686228 6 Li s 127 2.686223 7 Li s 3424 6 2.228781 1 Li s 65 2.228506 5 Li s 3425 94 2.228471 6 Li s 123 2.228441 7 Li s 3426 33 -1.886152 2 H s 43 -1.886173 3 H s 3427 3428 Vector 82 Occ=0.000000D+00 E= 4.619999D-01 3429 MO Center= -3.3D-02, -5.4D-02, 2.5D-02, r^2= 9.8D+00 3430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3431 ----- ------------ --------------- ----- ------------ --------------- 3432 73 17.087698 5 Li s 131 -9.983247 7 Li s 3433 102 -5.382795 6 Li s 65 -3.691161 5 Li s 3434 32 3.163227 2 H s 69 2.642098 5 Li s 3435 33 -2.475933 2 H s 123 2.157099 7 Li s 3436 9 -1.955354 1 Li pz 76 1.871590 5 Li pz 3437 3438 Vector 83 Occ=0.000000D+00 E= 4.620003D-01 3439 MO Center= -8.3D-03, 6.0D-03, -6.1D-02, r^2= 9.8D+00 3440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3441 ----- ------------ --------------- ----- ------------ --------------- 3442 102 15.168404 6 Li s 131 -13.519078 7 Li s 3443 94 -3.276648 6 Li s 73 -2.989151 5 Li s 3444 123 2.920840 7 Li s 42 2.807850 3 H s 3445 52 -2.502955 4 H s 98 2.344527 6 Li s 3446 43 -2.197744 3 H s 127 -2.089505 7 Li s 3447 3448 Vector 84 Occ=0.000000D+00 E= 4.620013D-01 3449 MO Center= 4.1D-02, 4.8D-02, 3.6D-02, r^2= 9.8D+00 3450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3451 ----- ------------ --------------- ----- ------------ --------------- 3452 14 17.694586 1 Li s 102 -7.661404 6 Li s 3453 131 -5.933625 7 Li s 73 -4.099580 5 Li s 3454 6 -3.821322 1 Li s 149 3.275160 8 H s 3455 10 2.737071 1 Li s 150 -2.563635 8 H s 3456 17 1.879118 1 Li pz 15 1.832342 1 Li px 3457 3458 Vector 85 Occ=0.000000D+00 E= 4.665122D-01 3459 MO Center= 8.4D-05, 1.2D-04, 4.0D-05, r^2= 9.6D+00 3460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3461 ----- ------------ --------------- ----- ------------ --------------- 3462 7 1.415435 1 Li px 66 -1.415892 5 Li px 3463 95 -1.415891 6 Li px 124 1.415624 7 Li px 3464 24 1.206714 1 Li dxx 83 1.206839 5 Li dxx 3465 112 1.206875 6 Li dxx 141 1.206693 7 Li dxx 3466 8 -1.138185 1 Li py 67 1.138813 5 Li py 3467 3468 Vector 86 Occ=0.000000D+00 E= 4.665122D-01 3469 MO Center= 1.2D-05, 5.3D-06, 7.9D-05, r^2= 9.6D+00 3470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3471 ----- ------------ --------------- ----- ------------ --------------- 3472 9 1.474467 1 Li pz 68 1.474502 5 Li pz 3473 97 -1.474853 6 Li pz 126 -1.474845 7 Li pz 3474 29 1.256976 1 Li dzz 88 1.256897 5 Li dzz 3475 117 1.257154 6 Li dzz 146 1.257117 7 Li dzz 3476 8 -0.977355 1 Li py 67 0.977420 5 Li py 3477 3478 Vector 87 Occ=0.000000D+00 E= 5.079080D-01 3479 MO Center= -9.9D-02, 1.7D-01, 1.3D-01, r^2= 9.3D+00 3480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3481 ----- ------------ --------------- ----- ------------ --------------- 3482 127 11.192180 7 Li s 69 -5.715036 5 Li s 3483 131 -4.349369 7 Li s 52 -3.931190 4 H s 3484 53 3.902255 4 H s 98 -3.732586 6 Li s 3485 124 -2.622387 7 Li px 126 2.541912 7 Li pz 3486 125 2.461695 7 Li py 144 -2.415416 7 Li dyy 3487 3488 3489 center of mass 3490 -------------- 3491 x = 0.00000006 y = 0.00000003 z = 0.00000001 3492 3493 moments of inertia (a.u.) 3494 ------------------ 3495 181.321807212202 0.000015476089 0.000013699057 3496 0.000015476089 181.321804526821 0.000011968161 3497 0.000013699057 0.000011968161 181.321800610583 3498 3499 Multipole analysis of the density 3500 --------------------------------- 3501 3502 L x y z total alpha beta nuclear 3503 - - - - ----- ----- ---- ------- 3504 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 3505 3506 1 1 0 0 -0.000001 -0.000001 -0.000001 0.000001 3507 1 0 1 0 -0.000002 -0.000001 -0.000001 0.000000 3508 1 0 0 1 -0.000002 -0.000001 -0.000001 -0.000000 3509 3510 2 2 0 0 -15.216864 -30.979722 -30.979722 46.742580 3511 2 1 1 0 -0.000012 -0.000002 -0.000002 -0.000007 3512 2 1 0 1 -0.000009 -0.000001 -0.000001 -0.000007 3513 2 0 2 0 -15.216863 -30.979722 -30.979722 46.742580 3514 2 0 1 1 -0.000006 0.000000 0.000000 -0.000006 3515 2 0 0 2 -15.216862 -30.979721 -30.979721 46.742581 3516 3517 3518 3519 NWChem DFT Gradient Module 3520 -------------------------- 3521 3522 3523 3524 charge = 0.00 3525 wavefunction = closed shell 3526 3527 3528 3529 DFT ENERGY GRADIENTS 3530 3531 atom coordinates gradient 3532 x y z x y z 3533 1 li -1.651402 -1.651403 -1.651403 0.006915 0.006915 0.006915 3534 2 h -1.871965 -1.871965 1.871964 0.002760 0.002760 -0.002760 3535 3 h -1.871965 1.871965 -1.871964 0.002760 -0.002760 0.002760 3536 4 h 1.871965 -1.871964 -1.871964 -0.002760 0.002760 0.002760 3537 5 li 1.651403 1.651403 -1.651403 -0.006915 -0.006915 0.006915 3538 6 li 1.651403 -1.651403 1.651403 -0.006915 0.006915 -0.006915 3539 7 li -1.651403 1.651403 1.651403 0.006915 -0.006915 -0.006915 3540 8 h 1.871964 1.871964 1.871964 -0.002760 -0.002760 -0.002760 3541 3542 ---------------------------------------- 3543 | Time | 1-e(secs) | 2-e(secs) | 3544 ---------------------------------------- 3545 | CPU | 0.01 | 6.96 | 3546 ---------------------------------------- 3547 | WALL | 0.01 | 6.96 | 3548 ---------------------------------------- 3549 3550 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3551 ---- ---------------- -------- -------- -------- -------- -------- -------- 3552@ 1 -32.15462306 -5.8D-03 0.00691 0.00526 0.06356 0.08950 89.7 3553 3554 3555 3556 NWChem DFT Module 3557 ----------------- 3558 3559 3560 3561 3562 Summary of "ao basis" -> "ao basis" (cartesian) 3563 ------------------------------------------------------------------------------ 3564 Tag Description Shells Functions and Types 3565 ---------------- ------------------------------ ------ --------------------- 3566 li 6-311++G(2d,2p) 11 29 5s4p2d 3567 h 6-311++G(2d,2p) 6 10 4s2p 3568 3569 3570 Caching 1-el integrals 3571 3572 General Information 3573 ------------------- 3574 SCF calculation type: DFT 3575 Wavefunction type: closed shell. 3576 No. of atoms : 8 3577 No. of electrons : 16 3578 Alpha electrons : 8 3579 Beta electrons : 8 3580 Charge : 0 3581 Spin multiplicity: 1 3582 Use of symmetry is: off; symmetry adaption is: off 3583 Maximum number of iterations: *** 3584 This is a Direct SCF calculation. 3585 AO basis - number of functions: 156 3586 number of shells: 68 3587 Convergence on energy requested: 1.00D-06 3588 Convergence on density requested: 1.00D-05 3589 Convergence on gradient requested: 5.00D-04 3590 3591 XC Information 3592 -------------- 3593 M05 metaGGA Exchange Functional 1.000 3594 3595 Grid Information 3596 ---------------- 3597 Grid used for XC integration: medium 3598 Radial quadrature: Mura-Knowles 3599 Angular quadrature: Lebedev. 3600 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3601 --- ---------- --------- --------- --------- 3602 li 1.45 49 22.0 434 3603 h 0.35 45 17.0 434 3604 Grid pruning is: on 3605 Number of quadrature shells: 376 3606 Spatial weights used: Erf1 3607 3608 Convergence Information 3609 ----------------------- 3610 Convergence aids based upon iterative change in 3611 total energy or number of iterations. 3612 Levelshifting, if invoked, occurs when the 3613 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3614 DIIS, if invoked, will attempt to extrapolate 3615 using up to (NFOCK): 10 stored Fock matrices. 3616 3617 Damping( 0%) Levelshifting(0.5) DIIS 3618 --------------- ------------------- --------------- 3619 dE on: start ASAP start 3620 dE off: 2 iters *** iters *** iters 3621 3622 3623 Screening Tolerance Information 3624 ------------------------------- 3625 Density screening/tol_rho: 1.00D-10 3626 AO Gaussian exp screening on grid/accAOfunc: 14 3627 CD Gaussian exp screening on grid/accCDfunc: 20 3628 XC Gaussian exp screening on grid/accXCfunc: 20 3629 Schwarz screening/accCoul: 1.00D-08 3630 3631 3632 Loading old vectors from job with title : 3633 3634 3635 3636 Time after variat. SCF: 88.4 3637 Time prior to 1st pass: 88.4 3638 3639 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 3640 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3641 Max. records in memory = 16 Max. recs in file = 253312716 3642 3643 Grid integrated density: 16.000118625016 3644 Requested integration accuracy: 0.10E-05 3645 3646 Memory utilization after 1st SCF pass: 3647 Heap Space remaining (MW): 12.88 12882468 3648 Stack Space remaining (MW): 13.11 13106180 3649 3650 convergence iter energy DeltaE RMS-Dens Diis-err time 3651 ---------------- ----- ----------------- --------- --------- --------- ------ 3652 d= 0,ls=0.0,diis 1 -32.1563989152 -5.66D+01 2.20D-03 1.62D-03 91.7 3653 Grid integrated density: 16.000120072198 3654 Requested integration accuracy: 0.10E-05 3655 d= 0,ls=0.0,diis 2 -32.1565238244 -1.25D-04 2.55D-03 6.87D-04 94.9 3656 Grid integrated density: 16.000120242862 3657 Requested integration accuracy: 0.10E-05 3658 d= 0,ls=0.0,diis 3 -32.1566317757 -1.08D-04 1.09D-03 8.19D-05 98.0 3659 Grid integrated density: 16.000119889275 3660 Requested integration accuracy: 0.10E-05 3661 d= 0,ls=0.0,diis 4 -32.1566548746 -2.31D-05 2.98D-04 7.94D-06 101.2 3662 Grid integrated density: 16.000120081967 3663 Requested integration accuracy: 0.10E-05 3664 d= 0,ls=0.0,diis 5 -32.1566572342 -2.36D-06 4.71D-05 2.53D-08 104.4 3665 Grid integrated density: 16.000120071388 3666 Requested integration accuracy: 0.10E-05 3667 d= 0,ls=0.0,diis 6 -32.1566572415 -7.30D-09 2.05D-05 1.79D-09 107.5 3668 Grid integrated density: 16.000120076354 3669 Requested integration accuracy: 0.10E-05 3670 d= 0,ls=0.0,diis 7 -32.1566572420 -5.41D-10 7.09D-06 1.44D-10 110.7 3671 3672 3673 Total DFT energy = -32.156657242029 3674 One electron energy = -90.697962153164 3675 Coulomb energy = 42.793363684486 3676 Exchange-Corr. energy = -8.647702920039 3677 Nuclear repulsion energy = 24.395644146688 3678 3679 Numeric. integr. density = 16.000120076354 3680 3681 Total iterative time = 22.3s 3682 3683 3684 3685 DFT Final Molecular Orbital Analysis 3686 ------------------------------------ 3687 3688 Vector 1 Occ=2.000000D+00 E=-1.764539D+00 3689 MO Center= -1.7D-06, 1.3D-06, 1.6D-06, r^2= 2.5D+00 3690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3691 ----- ------------ --------------- ----- ------------ --------------- 3692 1 0.310965 1 Li s 60 0.310965 5 Li s 3693 89 0.310965 6 Li s 118 0.310966 7 Li s 3694 2 0.200962 1 Li s 61 0.200962 5 Li s 3695 90 0.200962 6 Li s 119 0.200963 7 Li s 3696 3697 Vector 2 Occ=2.000000D+00 E=-1.763002D+00 3698 MO Center= -4.6D-01, 5.6D-01, 6.8D-01, r^2= 1.5D+00 3699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3700 ----- ------------ --------------- ----- ------------ --------------- 3701 118 0.534070 7 Li s 119 0.339062 7 Li s 3702 89 -0.243452 6 Li s 131 0.217685 7 Li s 3703 60 -0.182762 5 Li s 90 -0.154559 6 Li s 3704 3705 Vector 3 Occ=2.000000D+00 E=-1.763002D+00 3706 MO Center= 8.5D-01, -6.8D-02, 5.1D-02, r^2= 1.7D+00 3707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3708 ----- ------------ --------------- ----- ------------ --------------- 3709 89 -0.451607 6 Li s 60 0.421445 5 Li s 3710 90 -0.286709 6 Li s 61 0.267561 5 Li s 3711 102 -0.184082 6 Li s 73 0.171786 5 Li s 3712 3713 Vector 4 Occ=2.000000D+00 E=-1.763002D+00 3714 MO Center= -3.8D-01, -4.9D-01, -7.3D-01, r^2= 1.5D+00 3715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3716 ----- ------------ --------------- ----- ------------ --------------- 3717 1 0.524103 1 Li s 2 0.332735 1 Li s 3718 60 -0.284839 5 Li s 14 0.213777 1 Li s 3719 61 -0.180834 5 Li s 89 -0.170098 6 Li s 3720 3721 Vector 5 Occ=2.000000D+00 E=-2.198094D-01 3722 MO Center= 1.3D-06, 1.2D-06, 1.2D-06, r^2= 3.6D+00 3723 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3724 ----- ------------ --------------- ----- ------------ --------------- 3725 6 0.147303 1 Li s 65 0.147313 5 Li s 3726 94 0.147313 6 Li s 123 0.147313 7 Li s 3727 32 0.140262 2 H s 42 0.140262 3 H s 3728 52 0.140263 4 H s 149 0.140261 8 H s 3729 31 0.139336 2 H s 41 0.139336 3 H s 3730 3731 Vector 6 Occ=2.000000D+00 E=-1.686804D-01 3732 MO Center= 5.6D-01, 5.9D-01, 6.5D-01, r^2= 3.4D+00 3733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3734 ----- ------------ --------------- ----- ------------ --------------- 3735 14 0.819202 1 Li s 73 -0.317445 5 Li s 3736 148 0.272782 8 H s 102 -0.266779 6 Li s 3737 131 -0.234975 7 Li s 149 0.235985 8 H s 3738 147 0.176518 8 H s 3739 3740 Vector 7 Occ=2.000000D+00 E=-1.686803D-01 3741 MO Center= -9.1D-01, 8.2D-02, -8.2D-02, r^2= 3.6D+00 3742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3743 ----- ------------ --------------- ----- ------------ --------------- 3744 102 -0.695773 6 Li s 73 0.635482 5 Li s 3745 41 -0.232811 3 H s 31 0.212588 2 H s 3746 42 -0.201392 3 H s 32 0.183900 2 H s 3747 40 -0.150652 3 H s 3748 3749 Vector 8 Occ=2.000000D+00 E=-1.686803D-01 3750 MO Center= 3.4D-01, -6.8D-01, -5.7D-01, r^2= 3.6D+00 3751 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3752 ----- ------------ --------------- ----- ------------ --------------- 3753 131 0.781603 7 Li s 73 -0.404531 5 Li s 3754 102 -0.335254 6 Li s 51 0.261662 4 H s 3755 52 0.226347 4 H s 50 0.169321 4 H s 3756 3757 Vector 9 Occ=0.000000D+00 E=-5.768941D-02 3758 MO Center= 1.6D-05, 1.1D-05, 3.7D-06, r^2= 1.4D+01 3759 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3760 ----- ------------ --------------- ----- ------------ --------------- 3761 10 0.385318 1 Li s 69 0.385660 5 Li s 3762 98 0.385750 6 Li s 127 0.385830 7 Li s 3763 33 -0.165157 2 H s 43 -0.165162 3 H s 3764 53 -0.165167 4 H s 150 -0.165115 8 H s 3765 3766 Vector 10 Occ=0.000000D+00 E=-4.775760D-02 3767 MO Center= -8.1D-01, -8.9D-01, -1.3D+00, r^2= 1.1D+01 3768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3769 ----- ------------ --------------- ----- ------------ --------------- 3770 10 2.257483 1 Li s 69 -1.134619 5 Li s 3771 14 1.072980 1 Li s 98 -0.641508 6 Li s 3772 73 -0.537661 5 Li s 127 -0.481337 7 Li s 3773 102 -0.305451 6 Li s 131 -0.229872 7 Li s 3774 150 0.216849 8 H s 11 0.199865 1 Li px 3775 3776 Vector 11 Occ=0.000000D+00 E=-4.775742D-02 3777 MO Center= 1.3D+00, 3.1D-01, -1.7D-01, r^2= 1.2D+01 3778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3779 ----- ------------ --------------- ----- ------------ --------------- 3780 69 1.940333 5 Li s 98 -1.634646 6 Li s 3781 73 0.914416 5 Li s 102 -0.770394 6 Li s 3782 127 -0.672898 7 Li s 10 0.367267 1 Li s 3783 131 -0.317171 7 Li s 72 0.202305 5 Li pz 3784 33 0.186458 2 H s 101 0.184709 6 Li pz 3785 3786 Vector 12 Occ=0.000000D+00 E=-4.775731D-02 3787 MO Center= -4.9D-01, 5.7D-01, 1.4D+00, r^2= 1.1D+01 3788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3789 ----- ------------ --------------- ----- ------------ --------------- 3790 127 2.140896 7 Li s 98 -1.478073 6 Li s 3791 131 1.006738 7 Li s 102 -0.694966 6 Li s 3792 69 -0.465392 5 Li s 73 -0.218838 5 Li s 3793 53 0.205828 4 H s 128 0.199549 7 Li px 3794 10 -0.197476 1 Li s 129 -0.189088 7 Li py 3795 3796 Vector 13 Occ=0.000000D+00 E=-5.605850D-03 3797 MO Center= 3.9D-06, 5.7D-06, 8.3D-06, r^2= 2.0D+01 3798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3799 ----- ------------ --------------- ----- ------------ --------------- 3800 13 0.396850 1 Li pz 72 0.396699 5 Li pz 3801 101 -0.397427 6 Li pz 130 -0.397357 7 Li pz 3802 12 -0.253579 1 Li py 71 0.254029 5 Li py 3803 100 -0.253448 6 Li py 129 0.253731 7 Li py 3804 105 -0.180242 6 Li pz 134 -0.179725 7 Li pz 3805 3806 Vector 14 Occ=0.000000D+00 E=-5.605846D-03 3807 MO Center= 9.0D-06, 1.2D-05, 1.4D-05, r^2= 2.0D+01 3808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3809 ----- ------------ --------------- ----- ------------ --------------- 3810 11 0.375612 1 Li px 70 -0.375829 5 Li px 3811 99 -0.375931 6 Li px 128 0.375542 7 Li px 3812 12 -0.311909 1 Li py 71 0.312120 5 Li py 3813 100 -0.311867 6 Li py 129 0.312268 7 Li py 3814 74 -0.169274 5 Li px 103 -0.170026 6 Li px 3815 3816 Vector 15 Occ=0.000000D+00 E= 5.681183D-03 3817 MO Center= 1.3D+00, 1.4D+00, 1.5D+00, r^2= 4.3D+01 3818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3819 ----- ------------ --------------- ----- ------------ --------------- 3820 14 33.459915 1 Li s 73 -12.895445 5 Li s 3821 102 -11.007551 6 Li s 131 -9.557021 7 Li s 3822 15 3.210012 1 Li px 16 3.143578 1 Li py 3823 17 3.056599 1 Li pz 74 1.922689 5 Li px 3824 75 1.854526 5 Li py 103 1.805281 6 Li px 3825 3826 Vector 16 Occ=0.000000D+00 E= 5.689710D-03 3827 MO Center= -1.9D+00, -5.8D-01, 4.0D-01, r^2= 4.4D+01 3828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3829 ----- ------------ --------------- ----- ------------ --------------- 3830 73 29.569885 5 Li s 102 -22.977674 6 Li s 3831 131 -8.108679 7 Li s 76 3.311391 5 Li pz 3832 105 2.889012 6 Li pz 75 -2.848439 5 Li py 3833 104 -2.446519 6 Li py 74 -2.152403 5 Li px 3834 134 1.963633 7 Li pz 17 1.541325 1 Li pz 3835 3836 Vector 17 Occ=0.000000D+00 E= 5.691278D-03 3837 MO Center= 6.1D-01, -7.9D-01, -1.9D+00, r^2= 4.4D+01 3838 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3839 ----- ------------ --------------- ----- ------------ --------------- 3840 131 30.718630 7 Li s 102 -21.310742 6 Li s 3841 73 -8.066705 5 Li s 132 3.302711 7 Li px 3842 133 -2.976928 7 Li py 103 2.706594 6 Li px 3843 104 -2.397901 6 Li py 134 -2.354316 7 Li pz 3844 74 1.880130 5 Li px 14 -1.341176 1 Li s 3845 3846 Vector 18 Occ=0.000000D+00 E= 1.055461D-02 3847 MO Center= -1.9D-03, -2.4D-03, -2.7D-03, r^2= 8.1D+01 3848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3849 ----- ------------ --------------- ----- ------------ --------------- 3850 15 0.733869 1 Li px 16 0.734475 1 Li py 3851 17 0.734968 1 Li pz 76 0.722697 5 Li pz 3852 104 0.721202 6 Li py 74 -0.716817 5 Li px 3853 75 -0.716205 5 Li py 103 -0.715753 6 Li px 3854 132 0.719218 7 Li px 105 -0.714679 6 Li pz 3855 3856 Vector 19 Occ=0.000000D+00 E= 1.647226D-02 3857 MO Center= -1.9D+00, -2.1D+00, -2.7D+00, r^2= 7.8D+01 3858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3859 ----- ------------ --------------- ----- ------------ --------------- 3860 14 93.069312 1 Li s 73 -41.719720 5 Li s 3861 102 -29.547620 6 Li s 131 -21.799553 7 Li s 3862 15 10.107218 1 Li px 16 9.859347 1 Li py 3863 17 9.466399 1 Li pz 74 5.830642 5 Li px 3864 75 5.571881 5 Li py 103 4.821644 6 Li px 3865 3866 Vector 20 Occ=0.000000D+00 E= 1.648230D-02 3867 MO Center= 3.1D+00, 6.3D-01, -4.3D-01, r^2= 8.3D+01 3868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3869 ----- ------------ --------------- ----- ------------ --------------- 3870 73 80.333990 5 Li s 102 -68.320009 6 Li s 3871 131 -21.361495 7 Li s 76 9.706322 5 Li pz 3872 14 9.348047 1 Li s 75 -8.631747 5 Li py 3873 105 8.652527 6 Li pz 104 -7.679913 6 Li py 3874 74 -7.079365 5 Li px 103 5.282845 6 Li px 3875 3876 Vector 21 Occ=0.000000D+00 E= 1.648658D-02 3877 MO Center= -1.2D+00, 1.5D+00, 3.1D+00, r^2= 8.0D+01 3878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3879 ----- ------------ --------------- ----- ------------ --------------- 3880 131 88.350280 7 Li s 102 -56.635328 6 Li s 3881 73 -23.752494 5 Li s 132 10.068661 7 Li px 3882 133 -9.492500 7 Li py 134 -8.395168 7 Li pz 3883 14 -7.962993 1 Li s 103 7.380113 6 Li px 3884 104 -6.887942 6 Li py 74 4.639330 5 Li px 3885 3886 Vector 22 Occ=0.000000D+00 E= 2.829400D-02 3887 MO Center= -1.5D-03, -1.1D-03, -2.6D-04, r^2= 7.4D+01 3888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3889 ----- ------------ --------------- ----- ------------ --------------- 3890 105 -1.227696 6 Li pz 134 -1.224549 7 Li pz 3891 17 1.200506 1 Li pz 76 1.180121 5 Li pz 3892 75 0.778711 5 Li py 133 0.761708 7 Li py 3893 16 -0.754719 1 Li py 104 -0.741611 6 Li py 3894 74 0.465744 5 Li px 15 -0.446559 1 Li px 3895 3896 Vector 23 Occ=0.000000D+00 E= 2.829400D-02 3897 MO Center= -3.5D-04, -7.2D-04, -1.5D-03, r^2= 7.4D+01 3898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3899 ----- ------------ --------------- ----- ------------ --------------- 3900 103 -1.149832 6 Li px 74 -1.144016 5 Li px 3901 15 1.133358 1 Li px 132 1.116336 7 Li px 3902 133 0.973159 7 Li py 75 0.963477 5 Li py 3903 16 -0.950659 1 Li py 104 -0.939967 6 Li py 3904 128 -0.363699 7 Li px 11 -0.360961 1 Li px 3905 3906 Vector 24 Occ=0.000000D+00 E= 2.916155D-02 3907 MO Center= 2.9D-01, 3.4D-01, -2.3D-02, r^2= 8.4D+01 3908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3909 ----- ------------ --------------- ----- ------------ --------------- 3910 73 12.131344 5 Li s 76 9.877460 5 Li pz 3911 17 -8.289664 1 Li pz 102 -5.905463 6 Li s 3912 104 -5.259690 6 Li py 131 -5.040039 7 Li s 3913 133 -4.686841 7 Li py 132 -4.649754 7 Li px 3914 16 4.231197 1 Li py 103 -3.931152 6 Li px 3915 3916 Vector 25 Occ=0.000000D+00 E= 2.916230D-02 3917 MO Center= -4.6D-02, 5.0D-02, 5.6D-01, r^2= 8.4D+01 3918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3919 ----- ------------ --------------- ----- ------------ --------------- 3920 102 9.778589 6 Li s 131 -9.553081 7 Li s 3921 132 -8.688798 7 Li px 104 8.278115 6 Li py 3922 15 7.173678 1 Li px 16 -6.989528 1 Li py 3923 134 -5.223807 7 Li pz 105 5.191107 6 Li pz 3924 75 2.241221 5 Li py 74 -2.030393 5 Li px 3925 3926 Vector 26 Occ=0.000000D+00 E= 2.917016D-02 3927 MO Center= 3.3D-01, 2.8D-01, 2.5D-01, r^2= 8.4D+01 3928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3929 ----- ------------ --------------- ----- ------------ --------------- 3930 74 7.629238 5 Li px 103 -7.634014 6 Li px 3931 75 -7.137890 5 Li py 133 7.153862 7 Li py 3932 105 6.533311 6 Li pz 134 -6.536104 7 Li pz 3933 16 1.095272 1 Li py 104 -1.079427 6 Li py 3934 15 -0.606211 1 Li px 132 0.601526 7 Li px 3935 3936 Vector 27 Occ=0.000000D+00 E= 2.971404D-02 3937 MO Center= 1.1D+00, 1.1D+00, 1.1D+00, r^2= 7.1D+01 3938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3939 ----- ------------ --------------- ----- ------------ --------------- 3940 14 106.858341 1 Li s 73 -39.159962 5 Li s 3941 102 -35.455905 6 Li s 131 -32.232853 7 Li s 3942 15 9.656739 1 Li px 16 9.369618 1 Li py 3943 17 9.084009 1 Li pz 74 5.564946 5 Li px 3944 75 5.474503 5 Li py 103 5.263727 6 Li px 3945 3946 Vector 28 Occ=0.000000D+00 E= 2.977010D-02 3947 MO Center= -1.8D+00, -8.0D-01, -4.1D-02, r^2= 7.1D+01 3948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3949 ----- ------------ --------------- ----- ------------ --------------- 3950 73 94.291466 5 Li s 102 -74.436974 6 Li s 3951 131 -22.963183 7 Li s 75 -9.089643 5 Li py 3952 76 8.815666 5 Li pz 105 8.823098 6 Li pz 3953 74 -6.879348 5 Li px 104 -6.743566 6 Li py 3954 17 5.349503 1 Li pz 134 5.326189 7 Li pz 3955 3956 Vector 29 Occ=0.000000D+00 E= 2.977879D-02 3957 MO Center= 1.5D-01, -9.4D-01, -1.8D+00, r^2= 7.1D+01 3958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3959 ----- ------------ --------------- ----- ------------ --------------- 3960 131 98.444918 7 Li s 102 -66.731119 6 Li s 3961 73 -28.584035 5 Li s 133 -9.132833 7 Li py 3962 132 8.992875 7 Li px 103 8.086535 6 Li px 3963 134 -7.742169 7 Li pz 104 -6.318246 6 Li py 3964 74 5.766556 5 Li px 15 4.862979 1 Li px 3965 3966 Vector 30 Occ=0.000000D+00 E= 3.154394D-02 3967 MO Center= 8.0D-03, 1.1D-02, 1.3D-02, r^2= 5.3D+01 3968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3969 ----- ------------ --------------- ----- ------------ --------------- 3970 105 1.231950 6 Li pz 133 1.233470 7 Li py 3971 134 1.237837 7 Li pz 74 1.217333 5 Li px 3972 75 1.221652 5 Li py 103 1.223271 6 Li px 3973 132 -1.200720 7 Li px 104 -1.191004 6 Li py 3974 76 -1.181184 5 Li pz 15 -1.149225 1 Li px 3975 3976 Vector 31 Occ=0.000000D+00 E= 5.270458D-02 3977 MO Center= -4.8D-01, -5.2D-01, -6.1D-01, r^2= 6.5D+01 3978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3979 ----- ------------ --------------- ----- ------------ --------------- 3980 14 148.025003 1 Li s 73 -61.589091 5 Li s 3981 102 -47.450654 6 Li s 131 -38.985013 7 Li s 3982 15 15.000152 1 Li px 16 14.726526 1 Li py 3983 17 14.268837 1 Li pz 10 11.515142 1 Li s 3984 74 8.288556 5 Li px 75 8.017032 5 Li py 3985 3986 Vector 32 Occ=0.000000D+00 E= 5.277378D-02 3987 MO Center= 7.2D-01, 2.1D-01, -1.5D-01, r^2= 6.5D+01 3988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3989 ----- ------------ --------------- ----- ------------ --------------- 3990 73 131.094083 5 Li s 102 -103.674370 6 Li s 3991 131 -38.567680 7 Li s 76 14.741842 5 Li pz 3992 75 -13.156719 5 Li py 105 12.624928 6 Li pz 3993 14 11.148098 1 Li s 74 -11.062029 5 Li px 3994 104 -11.017156 6 Li py 69 10.202030 5 Li s 3995 3996 Vector 33 Occ=0.000000D+00 E= 5.279401D-02 3997 MO Center= -2.5D-01, 3.0D-01, 7.5D-01, r^2= 6.5D+01 3998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3999 ----- ------------ --------------- ----- ------------ --------------- 4000 131 138.420075 7 Li s 102 -95.703470 6 Li s 4001 73 -34.245852 5 Li s 132 14.916699 7 Li px 4002 133 -14.096708 7 Li py 134 -12.125010 7 Li pz 4003 103 11.607359 6 Li px 104 -10.773257 6 Li py 4004 127 10.758661 7 Li s 14 -8.470851 1 Li s 4005 4006 Vector 34 Occ=0.000000D+00 E= 5.868468D-02 4007 MO Center= 1.7D-01, -2.1D-01, -3.7D-01, r^2= 3.7D+01 4008 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4009 ----- ------------ --------------- ----- ------------ --------------- 4010 17 4.957916 1 Li pz 76 -4.855784 5 Li pz 4011 16 -4.070659 1 Li py 104 3.986086 6 Li py 4012 74 -3.387044 5 Li px 103 3.363924 6 Li px 4013 13 -2.806683 1 Li pz 72 2.819360 5 Li pz 4014 12 2.302791 1 Li py 100 -2.313068 6 Li py 4015 4016 Vector 35 Occ=0.000000D+00 E= 5.868478D-02 4017 MO Center= -4.1D-01, -5.2D-02, 4.9D-02, r^2= 3.7D+01 4018 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4019 ----- ------------ --------------- ----- ------------ --------------- 4020 15 5.221527 1 Li px 132 -5.107269 7 Li px 4021 16 -3.343954 1 Li py 104 3.281906 6 Li py 4022 11 -2.951242 1 Li px 128 2.964930 7 Li px 4023 133 -2.776240 7 Li py 75 2.714170 5 Li py 4024 134 -2.551952 7 Li pz 105 2.515829 6 Li pz 4025 4026 Vector 36 Occ=0.000000D+00 E= 5.868518D-02 4027 MO Center= 2.5D-01, 2.8D-01, 3.3D-01, r^2= 3.7D+01 4028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4029 ----- ------------ --------------- ----- ------------ --------------- 4030 105 4.612649 6 Li pz 134 -4.603859 7 Li pz 4031 75 -4.246117 5 Li py 133 4.225789 7 Li py 4032 74 4.009152 5 Li px 103 -3.996722 6 Li px 4033 101 -2.621652 6 Li pz 130 2.623147 7 Li pz 4034 71 2.414089 5 Li py 129 -2.417370 7 Li py 4035 4036 Vector 37 Occ=0.000000D+00 E= 6.443055D-02 4037 MO Center= -4.2D-01, -2.7D-01, -2.4D-01, r^2= 2.6D+01 4038 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4039 ----- ------------ --------------- ----- ------------ --------------- 4040 10 25.927004 1 Li s 127 -13.840921 7 Li s 4041 98 -6.976936 6 Li s 150 5.554569 8 H s 4042 13 5.257840 1 Li pz 12 5.207824 1 Li py 4043 69 -5.110366 5 Li s 11 5.023349 1 Li px 4044 130 3.069967 7 Li pz 129 3.019668 7 Li py 4045 4046 Vector 38 Occ=0.000000D+00 E= 6.443167D-02 4047 MO Center= -4.3D-02, 8.3D-02, 4.0D-01, r^2= 2.6D+01 4048 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4049 ----- ------------ --------------- ----- ------------ --------------- 4050 127 21.997499 7 Li s 98 -19.104893 6 Li s 4051 69 -7.940235 5 Li s 10 5.046632 1 Li s 4052 53 4.717707 4 H s 128 4.719221 7 Li px 4053 129 -4.362687 7 Li py 99 4.190828 6 Li px 4054 43 -4.095835 3 H s 130 -4.060844 7 Li pz 4055 4056 Vector 39 Occ=0.000000D+00 E= 6.443241D-02 4057 MO Center= 4.6D-01, 1.8D-01, -1.6D-01, r^2= 2.6D+01 4058 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4059 ----- ------------ --------------- ----- ------------ --------------- 4060 69 24.779201 5 Li s 98 -17.013757 6 Li s 4061 33 5.312423 2 H s 127 -5.258292 7 Li s 4062 72 5.093850 5 Li pz 71 -5.014726 5 Li py 4063 70 -4.696724 5 Li px 101 3.682824 6 Li pz 4064 43 -3.648516 3 H s 100 -3.611749 6 Li py 4065 4066 Vector 40 Occ=0.000000D+00 E= 7.287452D-02 4067 MO Center= -6.5D-04, -7.7D-04, -1.0D-03, r^2= 3.3D+01 4068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4069 ----- ------------ --------------- ----- ------------ --------------- 4070 33 2.744920 2 H s 43 2.744246 3 H s 4071 53 2.743733 4 H s 150 2.743449 8 H s 4072 10 -2.096206 1 Li s 69 -2.092777 5 Li s 4073 98 -2.095084 6 Li s 127 -2.096617 7 Li s 4074 11 -1.615005 1 Li px 12 -1.614972 1 Li py 4075 4076 Vector 41 Occ=0.000000D+00 E= 9.579995D-02 4077 MO Center= -6.9D-05, -9.8D-05, -7.8D-05, r^2= 2.3D+01 4078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4079 ----- ------------ --------------- ----- ------------ --------------- 4080 13 0.913314 1 Li pz 72 0.913460 5 Li pz 4081 101 -0.913112 6 Li pz 130 -0.913093 7 Li pz 4082 12 -0.579924 1 Li py 71 0.579498 5 Li py 4083 100 -0.579828 6 Li py 129 0.579666 7 Li py 4084 17 -0.561534 1 Li pz 76 -0.561021 5 Li pz 4085 4086 Vector 42 Occ=0.000000D+00 E= 9.579996D-02 4087 MO Center= -9.4D-05, -1.0D-04, -2.9D-05, r^2= 2.3D+01 4088 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4089 ----- ------------ --------------- ----- ------------ --------------- 4090 11 0.862086 1 Li px 70 -0.861822 5 Li px 4091 99 -0.861791 6 Li px 128 0.862172 7 Li px 4092 12 -0.720005 1 Li py 71 0.719726 5 Li py 4093 100 -0.719960 6 Li py 129 0.719572 7 Li py 4094 15 -0.529738 1 Li px 74 0.529653 5 Li px 4095 4096 Vector 43 Occ=0.000000D+00 E= 9.823281D-02 4097 MO Center= -1.0D-02, -1.3D-02, -1.7D-02, r^2= 3.8D+01 4098 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4099 ----- ------------ --------------- ----- ------------ --------------- 4100 150 5.208134 8 H s 33 5.179663 2 H s 4101 43 5.174829 3 H s 53 5.170822 4 H s 4102 14 -1.626466 1 Li s 11 -1.545071 1 Li px 4103 12 -1.546449 1 Li py 13 -1.548102 1 Li pz 4104 72 -1.532527 5 Li pz 70 1.521225 5 Li px 4105 4106 Vector 44 Occ=0.000000D+00 E= 9.954625D-02 4107 MO Center= -8.5D-01, -9.1D-01, -1.0D+00, r^2= 3.6D+01 4108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4109 ----- ------------ --------------- ----- ------------ --------------- 4110 14 112.342061 1 Li s 73 -44.086629 5 Li s 4111 102 -36.812404 6 Li s 131 -31.467428 7 Li s 4112 15 10.441969 1 Li px 16 10.241131 1 Li py 4113 17 9.968453 1 Li pz 74 5.942334 5 Li px 4114 75 5.743582 5 Li py 103 5.459966 6 Li px 4115 4116 Vector 45 Occ=0.000000D+00 E= 9.960085D-02 4117 MO Center= 1.3D+00, 3.8D-01, -2.6D-01, r^2= 3.7D+01 4118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4119 ----- ------------ --------------- ----- ------------ --------------- 4120 73 100.210889 5 Li s 102 -78.428288 6 Li s 4121 131 -27.665844 7 Li s 76 10.575730 5 Li pz 4122 75 -9.340393 5 Li py 105 9.150038 6 Li pz 4123 104 -7.889988 6 Li py 74 -7.448406 5 Li px 4124 14 5.878183 1 Li s 134 5.785301 7 Li pz 4125 4126 Vector 46 Occ=0.000000D+00 E= 9.961234D-02 4127 MO Center= -4.2D-01, 5.4D-01, 1.3D+00, r^2= 3.7D+01 4128 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4129 ----- ------------ --------------- ----- ------------ --------------- 4130 131 104.868543 7 Li s 102 -72.376354 6 Li s 4131 73 -27.393823 5 Li s 132 10.652688 7 Li px 4132 133 -9.834765 7 Li py 103 8.508780 6 Li px 4133 134 -8.160996 7 Li pz 104 -7.670045 6 Li py 4134 74 5.529935 5 Li px 14 -5.093780 1 Li s 4135 4136 Vector 47 Occ=0.000000D+00 E= 1.178291D-01 4137 MO Center= 7.7D-05, -1.4D-04, -5.7D-04, r^2= 2.6D+01 4138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4139 ----- ------------ --------------- ----- ------------ --------------- 4140 33 11.346746 2 H s 43 11.345478 3 H s 4141 53 11.344563 4 H s 150 11.344518 8 H s 4142 10 -9.554376 1 Li s 69 -9.562744 5 Li s 4143 98 -9.554174 6 Li s 127 -9.548221 7 Li s 4144 11 -2.822026 1 Li px 12 -2.822628 1 Li py 4145 4146 Vector 48 Occ=0.000000D+00 E= 1.248271D-01 4147 MO Center= 2.1D-01, 2.3D-01, 3.2D-01, r^2= 2.6D+01 4148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4149 ----- ------------ --------------- ----- ------------ --------------- 4150 10 37.107375 1 Li s 69 -18.083627 5 Li s 4151 98 -10.779370 6 Li s 14 9.488735 1 Li s 4152 127 -8.241863 7 Li s 11 6.476706 1 Li px 4153 12 6.226707 1 Li py 150 -5.888002 8 H s 4154 13 5.507094 1 Li pz 73 -4.640293 5 Li s 4155 4156 Vector 49 Occ=0.000000D+00 E= 1.248504D-01 4157 MO Center= -3.4D-01, -9.0D-02, 5.0D-02, r^2= 2.6D+01 4158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4159 ----- ------------ --------------- ----- ------------ --------------- 4160 69 32.128112 5 Li s 98 -26.522116 6 Li s 4161 127 -11.100060 7 Li s 73 8.380429 5 Li s 4162 102 -6.915841 6 Li s 72 6.851462 5 Li pz 4163 101 6.304239 6 Li pz 10 5.486521 1 Li s 4164 71 -5.219170 5 Li py 33 -5.096209 2 H s 4165 4166 Vector 50 Occ=0.000000D+00 E= 1.248625D-01 4167 MO Center= 1.2D-01, -1.4D-01, -3.7D-01, r^2= 2.6D+01 4168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4169 ----- ------------ --------------- ----- ------------ --------------- 4170 127 35.012815 7 Li s 98 -24.436994 6 Li s 4171 131 9.191653 7 Li s 69 -7.562659 5 Li s 4172 128 6.582699 7 Li px 102 -6.420106 6 Li s 4173 129 -6.134938 7 Li py 53 -5.557629 4 H s 4174 99 5.546367 6 Li px 100 -5.097061 6 Li py 4175 4176 Vector 51 Occ=0.000000D+00 E= 1.625983D-01 4177 MO Center= 1.6D-01, -2.5D-01, -2.7D-01, r^2= 2.2D+01 4178 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4179 ----- ------------ --------------- ----- ------------ --------------- 4180 13 -3.112030 1 Li pz 72 3.114921 5 Li pz 4181 12 3.031455 1 Li py 100 -3.034359 6 Li py 4182 17 2.661469 1 Li pz 76 -2.656523 5 Li pz 4183 16 -2.592701 1 Li py 104 2.588004 6 Li py 4184 70 2.366080 5 Li px 99 -2.366299 6 Li px 4185 4186 Vector 52 Occ=0.000000D+00 E= 1.625984D-01 4187 MO Center= -3.7D-01, -5.6D-03, 4.4D-03, r^2= 2.2D+01 4188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4189 ----- ------------ --------------- ----- ------------ --------------- 4190 11 3.568104 1 Li px 128 -3.571609 7 Li px 4191 15 -3.052076 1 Li px 132 3.046114 7 Li px 4192 7 -2.400713 1 Li px 124 2.397873 7 Li px 4193 12 -1.849922 1 Li py 100 1.851464 6 Li py 4194 71 1.800187 5 Li py 129 -1.798651 7 Li py 4195 4196 Vector 53 Occ=0.000000D+00 E= 1.625985D-01 4197 MO Center= 2.0D-01, 2.5D-01, 2.6D-01, r^2= 2.2D+01 4198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4199 ----- ------------ --------------- ----- ------------ --------------- 4200 101 -3.029146 6 Li pz 130 3.029583 7 Li pz 4201 71 2.990781 5 Li py 129 -2.991433 7 Li py 4202 70 -2.670628 5 Li px 99 2.670821 6 Li px 4203 105 2.590068 6 Li pz 134 -2.589312 7 Li pz 4204 75 -2.557135 5 Li py 133 2.556036 7 Li py 4205 4206 Vector 54 Occ=0.000000D+00 E= 1.725366D-01 4207 MO Center= -4.9D-02, -5.1D-02, -5.6D-02, r^2= 1.9D+01 4208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4209 ----- ------------ --------------- ----- ------------ --------------- 4210 14 39.739047 1 Li s 73 -15.180727 5 Li s 4211 102 -12.977638 6 Li s 131 -11.580862 7 Li s 4212 150 -6.159548 8 H s 10 -5.750142 1 Li s 4213 15 4.161335 1 Li px 16 4.121558 1 Li py 4214 17 4.059221 1 Li pz 149 2.542707 8 H s 4215 4216 Vector 55 Occ=0.000000D+00 E= 1.725465D-01 4217 MO Center= 7.1D-02, 2.6D-02, -1.7D-02, r^2= 1.9D+01 4218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4219 ----- ------------ --------------- ----- ------------ --------------- 4220 73 35.836029 5 Li s 102 -26.677148 6 Li s 4221 131 -10.947964 7 Li s 33 -5.547831 2 H s 4222 69 -5.177981 5 Li s 43 4.129877 3 H s 4223 76 4.094486 5 Li pz 98 3.854450 6 Li s 4224 75 -3.738953 5 Li py 105 3.321667 6 Li pz 4225 4226 Vector 56 Occ=0.000000D+00 E= 1.725481D-01 4227 MO Center= -2.1D-02, 2.7D-02, 7.4D-02, r^2= 1.9D+01 4228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4229 ----- ------------ --------------- ----- ------------ --------------- 4230 131 36.548469 7 Li s 102 -26.627833 6 Li s 4231 73 -8.591564 5 Li s 53 -5.656558 4 H s 4232 127 -5.277379 7 Li s 43 4.121286 3 H s 4233 132 4.087042 7 Li px 133 -3.885372 7 Li py 4234 98 3.845267 6 Li s 134 -3.377276 7 Li pz 4235 4236 Vector 57 Occ=0.000000D+00 E= 1.915019D-01 4237 MO Center= -8.5D-05, -1.3D-04, -2.1D-04, r^2= 1.3D+01 4238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4239 ----- ------------ --------------- ----- ------------ --------------- 4240 33 10.267585 2 H s 43 10.267916 3 H s 4241 53 10.268084 4 H s 150 10.267770 8 H s 4242 10 -7.497419 1 Li s 69 -7.489245 5 Li s 4243 98 -7.488033 6 Li s 127 -7.487561 7 Li s 4244 11 -1.825025 1 Li px 12 -1.825081 1 Li py 4245 4246 Vector 58 Occ=0.000000D+00 E= 1.972158D-01 4247 MO Center= 5.7D-02, 6.3D-02, 9.4D-02, r^2= 1.9D+01 4248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4249 ----- ------------ --------------- ----- ------------ --------------- 4250 14 54.563663 1 Li s 73 -28.194362 5 Li s 4251 102 -15.265545 6 Li s 10 14.708035 1 Li s 4252 131 -11.103864 7 Li s 6 -7.642909 1 Li s 4253 69 -7.603894 5 Li s 15 5.412602 1 Li px 4254 16 5.277201 1 Li py 17 4.857296 1 Li pz 4255 4256 Vector 59 Occ=0.000000D+00 E= 1.972225D-01 4257 MO Center= -9.5D-02, -2.0D-02, 1.1D-02, r^2= 1.9D+01 4258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4259 ----- ------------ --------------- ----- ------------ --------------- 4260 73 46.652976 5 Li s 102 -40.229165 6 Li s 4261 131 -15.993148 7 Li s 69 12.564613 5 Li s 4262 98 -10.837436 6 Li s 14 9.569298 1 Li s 4263 65 -6.522170 5 Li s 94 5.624896 6 Li s 4264 76 5.242365 5 Li pz 105 4.774543 6 Li pz 4265 4266 Vector 60 Occ=0.000000D+00 E= 1.972267D-01 4267 MO Center= 3.8D-02, -4.3D-02, -1.1D-01, r^2= 1.9D+01 4268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4269 ----- ------------ --------------- ----- ------------ --------------- 4270 131 52.241031 7 Li s 102 -35.431833 6 Li s 4271 127 14.067899 7 Li s 73 -11.566001 5 Li s 4272 98 -9.539448 6 Li s 123 -7.300466 7 Li s 4273 132 5.353602 7 Li px 14 -5.243164 1 Li s 4274 133 -5.152535 7 Li py 94 4.950906 6 Li s 4275 4276 Vector 61 Occ=0.000000D+00 E= 2.898089D-01 4277 MO Center= -1.3D-04, -1.2D-04, -1.2D-04, r^2= 1.2D+01 4278 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4279 ----- ------------ --------------- ----- ------------ --------------- 4280 33 3.785610 2 H s 43 3.785653 3 H s 4281 53 3.785684 4 H s 150 3.785537 8 H s 4282 10 -2.572759 1 Li s 69 -2.574383 5 Li s 4283 98 -2.574729 6 Li s 127 -2.574940 7 Li s 4284 32 -2.006012 2 H s 42 -2.005998 3 H s 4285 4286 Vector 62 Occ=0.000000D+00 E= 2.939537D-01 4287 MO Center= 5.1D-06, 1.0D-06, -1.4D-05, r^2= 1.1D+01 4288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4289 ----- ------------ --------------- ----- ------------ --------------- 4290 28 0.849652 1 Li dyz 87 -0.849770 5 Li dyz 4291 116 -0.849719 6 Li dyz 145 0.849821 7 Li dyz 4292 26 -0.714374 1 Li dxz 85 0.714471 5 Li dxz 4293 114 -0.714437 6 Li dxz 143 0.714359 7 Li dxz 4294 7 0.559549 1 Li px 66 -0.559399 5 Li px 4295 4296 Vector 63 Occ=0.000000D+00 E= 2.939537D-01 4297 MO Center= -1.1D-05, -5.1D-06, 1.0D-05, r^2= 1.1D+01 4298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4299 ----- ------------ --------------- ----- ------------ --------------- 4300 25 0.903015 1 Li dxy 84 0.903097 5 Li dxy 4301 113 -0.903067 6 Li dxy 142 -0.903076 7 Li dxy 4302 9 0.594749 1 Li pz 68 0.594812 5 Li pz 4303 97 -0.594378 6 Li pz 126 -0.594410 7 Li pz 4304 26 -0.568686 1 Li dxz 85 0.568671 5 Li dxz 4305 4306 Vector 64 Occ=0.000000D+00 E= 3.039381D-01 4307 MO Center= 7.0D-02, -8.2D-02, -4.4D-01, r^2= 9.2D+00 4308 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4309 ----- ------------ --------------- ----- ------------ --------------- 4310 29 1.076125 1 Li dzz 88 -1.076022 5 Li dzz 4311 27 -0.672689 1 Li dyy 115 0.672677 6 Li dyy 4312 25 0.652715 1 Li dxy 84 -0.652769 5 Li dxy 4313 83 0.585830 5 Li dxx 112 -0.585814 6 Li dxx 4314 86 0.490313 5 Li dyy 144 -0.490293 7 Li dyy 4315 4316 Vector 65 Occ=0.000000D+00 E= 3.039381D-01 4317 MO Center= -3.7D-01, -2.2D-01, 1.3D-01, r^2= 9.2D+00 4318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4319 ----- ------------ --------------- ----- ------------ --------------- 4320 24 1.009612 1 Li dxx 141 -1.009441 7 Li dxx 4321 27 -0.854113 1 Li dyy 115 0.853934 6 Li dyy 4322 28 0.612139 1 Li dyz 145 -0.612212 7 Li dyz 4323 117 -0.608574 6 Li dzz 146 0.608646 7 Li dzz 4324 26 -0.517935 1 Li dxz 114 0.517995 6 Li dxz 4325 4326 Vector 66 Occ=0.000000D+00 E= 3.039382D-01 4327 MO Center= 3.0D-01, 3.0D-01, 3.1D-01, r^2= 9.2D+00 4328 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4329 ----- ------------ --------------- ----- ------------ --------------- 4330 117 0.896725 6 Li dzz 146 -0.896799 7 Li dzz 4331 83 0.882451 5 Li dxx 86 -0.883625 5 Li dyy 4332 112 -0.882529 6 Li dxx 144 0.883776 7 Li dyy 4333 113 -0.543802 6 Li dxy 142 0.543790 7 Li dxy 4334 85 0.536075 5 Li dxz 87 -0.535517 5 Li dyz 4335 4336 Vector 67 Occ=0.000000D+00 E= 3.068020D-01 4337 MO Center= -4.1D-01, -4.5D-01, -9.6D-01, r^2= 1.7D+01 4338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4339 ----- ------------ --------------- ----- ------------ --------------- 4340 14 51.975014 1 Li s 73 -33.111717 5 Li s 4341 6 -13.213211 1 Li s 102 -11.454755 6 Li s 4342 65 8.413768 5 Li s 131 -7.408767 7 Li s 4343 7 -6.845599 1 Li px 8 -6.697459 1 Li py 4344 9 -5.905034 1 Li pz 15 5.058605 1 Li px 4345 4346 Vector 68 Occ=0.000000D+00 E= 3.068088D-01 4347 MO Center= 8.1D-01, 1.1D-02, -5.1D-03, r^2= 1.8D+01 4348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4349 ----- ------------ --------------- ----- ------------ --------------- 4350 73 42.085348 5 Li s 102 -41.706164 6 Li s 4351 131 -15.714125 7 Li s 14 15.334876 1 Li s 4352 65 -10.685257 5 Li s 94 10.591437 6 Li s 4353 68 -6.315985 5 Li pz 97 -6.279870 6 Li pz 4354 67 5.180849 5 Li py 96 5.142958 6 Li py 4355 4356 Vector 69 Occ=0.000000D+00 E= 3.068154D-01 4357 MO Center= -4.0D-01, 4.4D-01, 9.7D-01, r^2= 1.7D+01 4358 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4359 ----- ------------ --------------- ----- ------------ --------------- 4360 131 51.899306 7 Li s 102 -33.526916 6 Li s 4361 123 -13.176330 7 Li s 73 -11.240802 5 Li s 4362 94 8.510918 6 Li s 14 -7.131560 1 Li s 4363 124 -6.835178 7 Li px 125 6.686861 7 Li py 4364 126 5.871827 7 Li pz 132 5.061052 7 Li px 4365 4366 Vector 70 Occ=0.000000D+00 E= 3.607763D-01 4367 MO Center= -1.6D-01, -9.3D-02, 5.8D-02, r^2= 9.9D+00 4368 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4369 ----- ------------ --------------- ----- ------------ --------------- 4370 69 15.952131 5 Li s 98 -9.981184 6 Li s 4371 127 -5.744758 7 Li s 65 4.003811 5 Li s 4372 33 -3.395392 2 H s 32 3.114799 2 H s 4373 72 2.882188 5 Li pz 68 2.760417 5 Li pz 4374 67 -2.587488 5 Li py 66 -2.528982 5 Li px 4375 4376 Vector 71 Occ=0.000000D+00 E= 3.607768D-01 4377 MO Center= 2.8D-02, -3.5D-02, -1.8D-01, r^2= 9.9D+00 4378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4379 ----- ------------ --------------- ----- ------------ --------------- 4380 127 14.937874 7 Li s 98 -12.565442 6 Li s 4381 123 3.749212 7 Li s 53 -3.179538 4 H s 4382 94 -3.153736 6 Li s 52 2.917146 4 H s 4383 128 2.734887 7 Li px 43 2.674529 3 H s 4384 124 2.580684 7 Li px 99 2.547483 6 Li px 4385 4386 Vector 72 Occ=0.000000D+00 E= 3.607872D-01 4387 MO Center= 1.3D-01, 1.3D-01, 1.2D-01, r^2= 9.9D+00 4388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4389 ----- ------------ --------------- ----- ------------ --------------- 4390 10 17.041585 1 Li s 127 -5.853734 7 Li s 4391 98 -5.733572 6 Li s 69 -5.452914 5 Li s 4392 6 4.277126 1 Li s 150 -3.627228 8 H s 4393 149 3.326263 8 H s 9 2.815339 1 Li pz 4394 7 2.795142 1 Li px 8 2.803308 1 Li py 4395 4396 Vector 73 Occ=0.000000D+00 E= 3.619771D-01 4397 MO Center= 3.6D-01, -2.5D-01, -2.1D-01, r^2= 1.5D+01 4398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4399 ----- ------------ --------------- ----- ------------ --------------- 4400 66 5.231707 5 Li px 95 -5.228251 6 Li px 4401 8 4.475882 1 Li py 96 -4.459220 6 Li py 4402 9 -4.044202 1 Li pz 68 4.028302 5 Li pz 4403 70 -2.798382 5 Li px 99 2.803201 6 Li px 4404 87 -2.543807 5 Li dyz 116 2.545440 6 Li dyz 4405 4406 Vector 74 Occ=0.000000D+00 E= 3.619774D-01 4407 MO Center= 2.8D-02, 4.8D-02, 3.9D-01, r^2= 1.5D+01 4408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4409 ----- ------------ --------------- ----- ------------ --------------- 4410 97 5.566676 6 Li pz 126 -5.556468 7 Li pz 4411 67 -3.736422 5 Li py 125 3.716318 7 Li py 4412 8 -3.208387 1 Li py 96 3.188154 6 Li py 4413 130 2.989178 7 Li pz 101 -2.972611 6 Li pz 4414 113 -2.705444 6 Li dxy 142 2.711014 7 Li dxy 4415 4416 Vector 75 Occ=0.000000D+00 E= 3.619775D-01 4417 MO Center= -3.9D-01, 2.0D-01, -1.7D-01, r^2= 1.5D+01 4418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4419 ----- ------------ --------------- ----- ------------ --------------- 4420 7 5.421911 1 Li px 124 -5.399662 7 Li px 4421 67 4.208969 5 Li py 125 -4.207862 7 Li py 4422 9 -3.815049 1 Li pz 68 3.800510 5 Li pz 4423 128 2.940310 7 Li px 11 -2.902016 1 Li px 4424 28 -2.649439 1 Li dyz 145 2.662132 7 Li dyz 4425 4426 Vector 76 Occ=0.000000D+00 E= 3.703309D-01 4427 MO Center= -4.8D-05, -1.7D-05, 7.5D-05, r^2= 1.0D+01 4428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4429 ----- ------------ --------------- ----- ------------ --------------- 4430 29 1.109467 1 Li dzz 88 1.109839 5 Li dzz 4431 117 1.109708 6 Li dzz 146 1.109735 7 Li dzz 4432 27 -0.702915 1 Li dyy 86 -0.703114 5 Li dyy 4433 115 -0.703151 6 Li dyy 144 -0.703040 7 Li dyy 4434 9 0.405352 1 Li pz 24 -0.406555 1 Li dxx 4435 4436 Vector 77 Occ=0.000000D+00 E= 3.703310D-01 4437 MO Center= -1.4D-06, -2.3D-05, -1.1D-04, r^2= 1.0D+01 4438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4439 ----- ------------ --------------- ----- ------------ --------------- 4440 24 1.046371 1 Li dxx 83 1.046523 5 Li dxx 4441 112 1.046670 6 Li dxx 141 1.046786 7 Li dxx 4442 27 -0.875261 1 Li dyy 86 -0.875350 5 Li dyy 4443 115 -0.875612 6 Li dyy 144 -0.875566 7 Li dyy 4444 7 0.382109 1 Li px 66 -0.382665 5 Li px 4445 4446 Vector 78 Occ=0.000000D+00 E= 3.937657D-01 4447 MO Center= 2.8D-01, 2.9D-01, 3.3D-01, r^2= 1.1D+01 4448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4449 ----- ------------ --------------- ----- ------------ --------------- 4450 14 14.177936 1 Li s 149 7.498900 8 H s 4451 73 -5.604879 5 Li s 102 -4.460152 6 Li s 4452 131 -4.112925 7 Li s 32 -2.964551 2 H s 4453 10 2.444688 1 Li s 42 -2.359179 3 H s 4454 52 -2.175148 4 H s 124 -1.850353 7 Li px 4455 4456 Vector 79 Occ=0.000000D+00 E= 3.937669D-01 4457 MO Center= -3.6D-01, -2.0D-01, 1.1D-01, r^2= 1.1D+01 4458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4459 ----- ------------ --------------- ----- ------------ --------------- 4460 73 12.931321 5 Li s 102 -8.662266 6 Li s 4461 32 6.834118 2 H s 131 -5.159472 7 Li s 4462 42 -4.577964 3 H s 52 -2.726664 4 H s 4463 69 2.227979 5 Li s 9 -2.050796 1 Li pz 4464 126 -1.733650 7 Li pz 125 1.576011 7 Li py 4465 4466 Vector 80 Occ=0.000000D+00 E= 3.937671D-01 4467 MO Center= 8.0D-02, -9.2D-02, -4.4D-01, r^2= 1.1D+01 4468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4469 ----- ------------ --------------- ----- ------------ --------------- 4470 131 12.599263 7 Li s 102 -10.359702 6 Li s 4471 52 6.657442 4 H s 42 -5.474021 3 H s 4472 127 2.169494 7 Li s 7 -1.902074 1 Li px 4473 73 -1.888706 5 Li s 67 1.782051 5 Li py 4474 98 -1.783938 6 Li s 66 -1.736104 5 Li px 4475 4476 Vector 81 Occ=0.000000D+00 E= 4.263153D-01 4477 MO Center= -2.9D-05, -2.3D-05, -1.5D-05, r^2= 1.4D+01 4478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4479 ----- ------------ --------------- ----- ------------ --------------- 4480 10 2.883627 1 Li s 69 2.882613 5 Li s 4481 98 2.882618 6 Li s 127 2.882583 7 Li s 4482 6 2.118790 1 Li s 65 2.118693 5 Li s 4483 94 2.118689 6 Li s 123 2.118689 7 Li s 4484 33 -2.100512 2 H s 43 -2.100519 3 H s 4485 4486 Vector 82 Occ=0.000000D+00 E= 4.590569D-01 4487 MO Center= -1.1D-01, -5.7D-02, 4.1D-02, r^2= 1.1D+01 4488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4489 ----- ------------ --------------- ----- ------------ --------------- 4490 73 19.348737 5 Li s 102 -12.379053 6 Li s 4491 131 -6.007162 7 Li s 69 4.694238 5 Li s 4492 32 3.898554 2 H s 33 -3.082017 2 H s 4493 65 -3.068457 5 Li s 98 -3.003053 6 Li s 4494 42 -2.494150 3 H s 76 2.141745 5 Li pz 4495 4496 Vector 83 Occ=0.000000D+00 E= 4.590576D-01 4497 MO Center= 2.0D-02, -2.6D-02, -1.2D-01, r^2= 1.1D+01 4498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4499 ----- ------------ --------------- ----- ------------ --------------- 4500 131 18.061194 7 Li s 102 -14.924083 6 Li s 4501 127 4.380625 7 Li s 73 -3.902439 5 Li s 4502 52 3.638742 4 H s 98 -3.619961 6 Li s 4503 42 -3.006722 3 H s 53 -2.876564 4 H s 4504 123 -2.864092 7 Li s 43 2.376964 3 H s 4505 4506 Vector 84 Occ=0.000000D+00 E= 4.590612D-01 4507 MO Center= 8.9D-02, 8.3D-02, 7.7D-02, r^2= 1.1D+01 4508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4509 ----- ------------ --------------- ----- ------------ --------------- 4510 14 20.545189 1 Li s 131 -7.828295 7 Li s 4511 102 -6.897246 6 Li s 73 -5.819684 5 Li s 4512 10 4.984528 1 Li s 149 4.139233 8 H s 4513 6 -3.257471 1 Li s 150 -3.272378 8 H s 4514 17 2.148735 1 Li pz 16 2.120446 1 Li py 4515 4516 Vector 85 Occ=0.000000D+00 E= 4.668257D-01 4517 MO Center= 8.5D-05, 7.8D-05, 3.4D-05, r^2= 9.5D+00 4518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4519 ----- ------------ --------------- ----- ------------ --------------- 4520 7 1.361345 1 Li px 66 -1.361708 5 Li px 4521 95 -1.361670 6 Li px 124 1.361503 7 Li px 4522 24 1.153211 1 Li dxx 83 1.153319 5 Li dxx 4523 112 1.153319 6 Li dxx 141 1.153224 7 Li dxx 4524 8 -1.142904 1 Li py 67 1.143275 5 Li py 4525 4526 Vector 86 Occ=0.000000D+00 E= 4.668257D-01 4527 MO Center= 3.0D-05, 4.6D-05, 9.1D-05, r^2= 9.5D+00 4528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4529 ----- ------------ --------------- ----- ------------ --------------- 4530 9 1.445839 1 Li pz 68 1.445967 5 Li pz 4531 97 -1.446216 6 Li pz 126 -1.446236 7 Li pz 4532 29 1.224785 1 Li dzz 88 1.224748 5 Li dzz 4533 117 1.224940 6 Li dzz 146 1.224922 7 Li dzz 4534 8 -0.912074 1 Li py 67 0.912271 5 Li py 4535 4536 Vector 87 Occ=0.000000D+00 E= 5.013190D-01 4537 MO Center= 1.6D-01, 3.3D-02, -2.9D-02, r^2= 9.4D+00 4538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4539 ----- ------------ --------------- ----- ------------ --------------- 4540 69 9.368011 5 Li s 98 -7.718459 6 Li s 4541 73 -3.618443 5 Li s 32 -3.428083 2 H s 4542 33 3.431172 2 H s 102 2.980876 6 Li s 4543 42 2.824429 3 H s 43 -2.826967 3 H s 4544 68 -2.367702 5 Li pz 67 2.322605 5 Li py 4545 4546 4547 center of mass 4548 -------------- 4549 x = 0.00000007 y = 0.00000003 z = -0.00000001 4550 4551 moments of inertia (a.u.) 4552 ------------------ 4553 185.884372418634 0.000022783613 0.000021180657 4554 0.000022783613 185.884370452068 0.000020752612 4555 0.000021180657 0.000020752612 185.884365358288 4556 4557 Multipole analysis of the density 4558 --------------------------------- 4559 4560 L x y z total alpha beta nuclear 4561 - - - - ----- ----- ---- ------- 4562 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 4563 4564 1 1 0 0 -0.000001 -0.000001 -0.000001 0.000001 4565 1 0 1 0 -0.000002 -0.000001 -0.000001 0.000000 4566 1 0 0 1 -0.000002 -0.000001 -0.000001 -0.000000 4567 4568 2 2 0 0 -15.674671 -32.021917 -32.021917 48.369163 4569 2 1 1 0 -0.000010 0.000001 0.000001 -0.000011 4570 2 1 0 1 -0.000007 0.000002 0.000002 -0.000011 4571 2 0 2 0 -15.674670 -32.021916 -32.021916 48.369163 4572 2 0 1 1 -0.000004 0.000003 0.000003 -0.000011 4573 2 0 0 2 -15.674668 -32.021916 -32.021916 48.369163 4574 4575 Line search: 4576 step= 1.00 grad=-3.5D-03 hess= 1.5D-03 energy= -32.156657 mode=downhill 4577 new step= 1.20 predicted energy= -32.156715 4578 4579 -------- 4580 Step 2 4581 -------- 4582 4583 4584 Geometry "geometry" -> "geometry" 4585 --------------------------------- 4586 4587 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4588 4589 No. Tag Charge X Y Z 4590 ---- ---------------- ---------- -------------- -------------- -------------- 4591 1 li 3.0000 -0.88158556 -0.88158562 -0.88158572 4592 2 h 1.0000 -1.03817064 -1.03817061 1.03817064 4593 3 h 1.0000 -1.03817062 1.03817070 -1.03817046 4594 4 h 1.0000 1.03817068 -1.03817047 -1.03817035 4595 5 li 3.0000 0.88158590 0.88158587 -0.88158614 4596 6 li 3.0000 0.88158592 -0.88158606 0.88158590 4597 7 li 3.0000 -0.88158602 0.88158592 0.88158592 4598 8 h 1.0000 1.03817028 1.03817019 1.03817008 4599 4600 Atomic Mass 4601 ----------- 4602 4603 li 7.016000 4604 h 1.007825 4605 4606 4607 Effective nuclear repulsion energy (a.u.) 24.3090119058 4608 4609 Nuclear Dipole moment (a.u.) 4610 ---------------------------- 4611 X Y Z 4612 ---------------- ---------------- ---------------- 4613 0.0000007512 0.0000002504 -0.0000003618 4614 4615 4616 NWChem DFT Module 4617 ----------------- 4618 4619 4620 4621 4622 Summary of "ao basis" -> "ao basis" (cartesian) 4623 ------------------------------------------------------------------------------ 4624 Tag Description Shells Functions and Types 4625 ---------------- ------------------------------ ------ --------------------- 4626 li 6-311++G(2d,2p) 11 29 5s4p2d 4627 h 6-311++G(2d,2p) 6 10 4s2p 4628 4629 4630 Caching 1-el integrals 4631 4632 General Information 4633 ------------------- 4634 SCF calculation type: DFT 4635 Wavefunction type: closed shell. 4636 No. of atoms : 8 4637 No. of electrons : 16 4638 Alpha electrons : 8 4639 Beta electrons : 8 4640 Charge : 0 4641 Spin multiplicity: 1 4642 Use of symmetry is: off; symmetry adaption is: off 4643 Maximum number of iterations: *** 4644 This is a Direct SCF calculation. 4645 AO basis - number of functions: 156 4646 number of shells: 68 4647 Convergence on energy requested: 1.00D-06 4648 Convergence on density requested: 1.00D-05 4649 Convergence on gradient requested: 5.00D-04 4650 4651 XC Information 4652 -------------- 4653 M05 metaGGA Exchange Functional 1.000 4654 4655 Grid Information 4656 ---------------- 4657 Grid used for XC integration: medium 4658 Radial quadrature: Mura-Knowles 4659 Angular quadrature: Lebedev. 4660 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4661 --- ---------- --------- --------- --------- 4662 li 1.45 49 22.0 434 4663 h 0.35 45 17.0 434 4664 Grid pruning is: on 4665 Number of quadrature shells: 376 4666 Spatial weights used: Erf1 4667 4668 Convergence Information 4669 ----------------------- 4670 Convergence aids based upon iterative change in 4671 total energy or number of iterations. 4672 Levelshifting, if invoked, occurs when the 4673 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4674 DIIS, if invoked, will attempt to extrapolate 4675 using up to (NFOCK): 10 stored Fock matrices. 4676 4677 Damping( 0%) Levelshifting(0.5) DIIS 4678 --------------- ------------------- --------------- 4679 dE on: start ASAP start 4680 dE off: 2 iters *** iters *** iters 4681 4682 4683 Screening Tolerance Information 4684 ------------------------------- 4685 Density screening/tol_rho: 1.00D-10 4686 AO Gaussian exp screening on grid/accAOfunc: 14 4687 CD Gaussian exp screening on grid/accCDfunc: 20 4688 XC Gaussian exp screening on grid/accXCfunc: 20 4689 Schwarz screening/accCoul: 1.00D-08 4690 4691 4692 Loading old vectors from job with title : 4693 4694 4695 4696 Time after variat. SCF: 110.8 4697 Time prior to 1st pass: 110.8 4698 4699 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 4700 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4701 Max. records in memory = 16 Max. recs in file = 253312716 4702 4703 Grid integrated density: 16.000117377174 4704 Requested integration accuracy: 0.10E-05 4705 4706 Memory utilization after 1st SCF pass: 4707 Heap Space remaining (MW): 12.88 12882468 4708 Stack Space remaining (MW): 13.11 13106180 4709 4710 convergence iter energy DeltaE RMS-Dens Diis-err time 4711 ---------------- ----- ----------------- --------- --------- --------- ------ 4712 d= 0,ls=0.0,diis 1 -32.1567153333 -5.65D+01 5.09D-04 6.01D-05 114.1 4713 Grid integrated density: 16.000117602974 4714 Requested integration accuracy: 0.10E-05 4715 d= 0,ls=0.0,diis 2 -32.1567196064 -4.27D-06 5.42D-04 2.71D-05 117.2 4716 Grid integrated density: 16.000117680299 4717 Requested integration accuracy: 0.10E-05 4718 d= 0,ls=0.0,diis 3 -32.1567244032 -4.80D-06 2.28D-04 3.22D-06 120.4 4719 Grid integrated density: 16.000117600930 4720 Requested integration accuracy: 0.10E-05 4721 d= 0,ls=0.0,diis 4 -32.1567254003 -9.97D-07 5.32D-05 3.03D-07 123.6 4722 Grid integrated density: 16.000117637675 4723 Requested integration accuracy: 0.10E-05 4724 d= 0,ls=0.0,diis 5 -32.1567254865 -8.62D-08 6.46D-06 1.25D-09 126.7 4725 4726 4727 Total DFT energy = -32.156725486502 4728 One electron energy = -90.514219465531 4729 Coulomb energy = 42.691737841535 4730 Exchange-Corr. energy = -8.643255768320 4731 Nuclear repulsion energy = 24.309011905813 4732 4733 Numeric. integr. density = 16.000117637675 4734 4735 Total iterative time = 15.9s 4736 4737 4738 4739 DFT Final Molecular Orbital Analysis 4740 ------------------------------------ 4741 4742 Vector 1 Occ=2.000000D+00 E=-1.766072D+00 4743 MO Center= -2.5D-06, 4.6D-07, -7.5D-07, r^2= 2.5D+00 4744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4745 ----- ------------ --------------- ----- ------------ --------------- 4746 1 0.310989 1 Li s 60 0.310988 5 Li s 4747 89 0.310987 6 Li s 118 0.310988 7 Li s 4748 2 0.200905 1 Li s 61 0.200904 5 Li s 4749 90 0.200904 6 Li s 119 0.200905 7 Li s 4750 4751 Vector 2 Occ=2.000000D+00 E=-1.764561D+00 4752 MO Center= -5.3D-01, 6.6D-01, 5.6D-01, r^2= 1.4D+00 4753 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4754 ----- ------------ --------------- ----- ------------ --------------- 4755 118 0.538118 7 Li s 119 0.341618 7 Li s 4756 60 -0.225714 5 Li s 131 0.218089 7 Li s 4757 89 -0.166778 6 Li s 4758 4759 Vector 3 Occ=2.000000D+00 E=-1.764561D+00 4760 MO Center= 8.5D-01, 6.4D-02, -8.4D-02, r^2= 1.7D+00 4761 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4762 ----- ------------ --------------- ----- ------------ --------------- 4763 60 0.455250 5 Li s 89 -0.417857 6 Li s 4764 61 0.289010 5 Li s 90 -0.265271 6 Li s 4765 73 0.184514 5 Li s 102 -0.169340 6 Li s 4766 4767 Vector 4 Occ=2.000000D+00 E=-1.764561D+00 4768 MO Center= -3.2D-01, -7.2D-01, -4.7D-01, r^2= 1.6D+00 4769 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4770 ----- ------------ --------------- ----- ------------ --------------- 4771 1 0.514681 1 Li s 2 0.326739 1 Li s 4772 89 -0.299561 6 Li s 14 0.208730 1 Li s 4773 90 -0.190173 6 Li s 60 -0.184271 5 Li s 4774 4775 Vector 5 Occ=2.000000D+00 E=-2.194966D-01 4776 MO Center= 1.4D-06, 1.2D-06, 1.2D-06, r^2= 3.6D+00 4777 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4778 ----- ------------ --------------- ----- ------------ --------------- 4779 6 0.147065 1 Li s 65 0.147075 5 Li s 4780 94 0.147075 6 Li s 123 0.147076 7 Li s 4781 31 0.139050 2 H s 32 0.139546 2 H s 4782 41 0.139050 3 H s 42 0.139547 3 H s 4783 51 0.139050 4 H s 52 0.139547 4 H s 4784 4785 Vector 6 Occ=2.000000D+00 E=-1.690193D-01 4786 MO Center= 5.8D-01, 6.0D-01, 6.5D-01, r^2= 3.4D+00 4787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4788 ----- ------------ --------------- ----- ------------ --------------- 4789 14 0.818367 1 Li s 73 -0.307376 5 Li s 4790 148 0.272629 8 H s 102 -0.266591 6 Li s 4791 131 -0.244396 7 Li s 149 0.235034 8 H s 4792 147 0.176432 8 H s 4793 4794 Vector 7 Occ=2.000000D+00 E=-1.690192D-01 4795 MO Center= 1.3D-01, -1.5D-01, -9.0D-01, r^2= 3.7D+00 4796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4797 ----- ------------ --------------- ----- ------------ --------------- 4798 131 0.712076 7 Li s 102 -0.608721 6 Li s 4799 51 0.238543 4 H s 52 0.205632 4 H s 4800 41 -0.203887 3 H s 42 -0.175759 3 H s 4801 50 0.154371 4 H s 4802 4803 Vector 8 Occ=2.000000D+00 E=-1.690192D-01 4804 MO Center= -7.1D-01, -4.5D-01, 2.5D-01, r^2= 3.7D+00 4805 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4806 ----- ------------ --------------- ----- ------------ --------------- 4807 73 0.750846 5 Li s 102 -0.472739 6 Li s 4808 131 -0.312786 7 Li s 31 0.251369 2 H s 4809 32 0.216692 2 H s 30 0.162672 2 H s 4810 41 -0.158243 3 H s 4811 4812 Vector 9 Occ=0.000000D+00 E=-5.768229D-02 4813 MO Center= 1.9D-05, 1.3D-05, 6.2D-06, r^2= 1.4D+01 4814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4815 ----- ------------ --------------- ----- ------------ --------------- 4816 10 0.381605 1 Li s 69 0.381981 5 Li s 4817 98 0.382077 6 Li s 127 0.382140 7 Li s 4818 33 -0.160500 2 H s 43 -0.160505 3 H s 4819 53 -0.160507 4 H s 150 -0.160457 8 H s 4820 4821 Vector 10 Occ=0.000000D+00 E=-4.802736D-02 4822 MO Center= -8.1D-01, -8.9D-01, -1.3D+00, r^2= 1.1D+01 4823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4824 ----- ------------ --------------- ----- ------------ --------------- 4825 10 2.246825 1 Li s 69 -1.125565 5 Li s 4826 14 1.058743 1 Li s 98 -0.638423 6 Li s 4827 73 -0.527666 5 Li s 127 -0.482815 7 Li s 4828 102 -0.300300 6 Li s 131 -0.230780 7 Li s 4829 150 0.214539 8 H s 11 0.198604 1 Li px 4830 4831 Vector 11 Occ=0.000000D+00 E=-4.802720D-02 4832 MO Center= 1.3D+00, 3.2D-01, -1.8D-01, r^2= 1.2D+01 4833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4834 ----- ------------ --------------- ----- ------------ --------------- 4835 69 1.934063 5 Li s 98 -1.619376 6 Li s 4836 73 0.903402 5 Li s 102 -0.755949 6 Li s 4837 127 -0.677780 7 Li s 10 0.363144 1 Li s 4838 131 -0.316873 7 Li s 72 0.201520 5 Li pz 4839 33 0.184744 2 H s 101 0.183460 6 Li pz 4840 4841 Vector 12 Occ=0.000000D+00 E=-4.802710D-02 4842 MO Center= -4.9D-01, 5.6D-01, 1.5D+00, r^2= 1.1D+01 4843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4844 ----- ------------ --------------- ----- ------------ --------------- 4845 127 2.126694 7 Li s 98 -1.478389 6 Li s 4846 131 0.991118 7 Li s 102 -0.689924 6 Li s 4847 69 -0.456547 5 Li s 73 -0.213639 5 Li s 4848 53 0.203237 4 H s 128 0.198317 7 Li px 4849 10 -0.191809 1 Li s 129 -0.187919 7 Li py 4850 4851 Vector 13 Occ=0.000000D+00 E=-5.852985D-03 4852 MO Center= 5.4D-06, 3.2D-06, 1.3D-05, r^2= 1.9D+01 4853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4854 ----- ------------ --------------- ----- ------------ --------------- 4855 13 0.396789 1 Li pz 72 0.396610 5 Li pz 4856 101 -0.397332 6 Li pz 130 -0.397259 7 Li pz 4857 12 -0.250078 1 Li py 71 0.250589 5 Li py 4858 100 -0.249977 6 Li py 129 0.250285 7 Li py 4859 105 -0.177489 6 Li pz 134 -0.177052 7 Li pz 4860 4861 Vector 14 Occ=0.000000D+00 E=-5.852981D-03 4862 MO Center= 1.1D-05, 2.2D-05, 1.6D-05, r^2= 1.9D+01 4863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4864 ----- ------------ --------------- ----- ------------ --------------- 4865 11 0.373541 1 Li px 70 -0.373779 5 Li px 4866 99 -0.373880 6 Li px 128 0.373514 7 Li px 4867 12 -0.313834 1 Li py 71 0.314014 5 Li py 4868 100 -0.313776 6 Li py 129 0.314143 7 Li py 4869 74 -0.165853 5 Li px 103 -0.166576 6 Li px 4870 4871 Vector 15 Occ=0.000000D+00 E= 5.643397D-03 4872 MO Center= 1.3D+00, 1.4D+00, 1.5D+00, r^2= 4.3D+01 4873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4874 ----- ------------ --------------- ----- ------------ --------------- 4875 14 33.221833 1 Li s 73 -12.363317 5 Li s 4876 102 -11.106584 6 Li s 131 -9.751937 7 Li s 4877 15 3.181749 1 Li px 16 3.119323 1 Li py 4878 17 3.061097 1 Li pz 74 1.873138 5 Li px 4879 75 1.809503 5 Li py 103 1.794754 6 Li px 4880 4881 Vector 16 Occ=0.000000D+00 E= 5.651211D-03 4882 MO Center= -1.9D+00, -4.9D-01, 3.7D-01, r^2= 4.4D+01 4883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4884 ----- ------------ --------------- ----- ------------ --------------- 4885 73 29.192683 5 Li s 102 -23.510583 6 Li s 4886 131 -6.714151 7 Li s 76 3.254044 5 Li pz 4887 75 -2.878549 5 Li py 105 2.887660 6 Li pz 4888 104 -2.532871 6 Li py 74 -2.090861 5 Li px 4889 134 1.839650 7 Li pz 17 1.473236 1 Li pz 4890 4891 Vector 17 Occ=0.000000D+00 E= 5.652366D-03 4892 MO Center= 6.5D-01, -8.9D-01, -1.8D+00, r^2= 4.4D+01 4893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4894 ----- ------------ --------------- ----- ------------ --------------- 4895 131 30.774601 7 Li s 102 -20.326912 6 Li s 4896 73 -9.247584 5 Li s 132 3.321898 7 Li px 4897 133 -2.934001 7 Li py 103 2.659814 6 Li px 4898 134 -2.412351 7 Li pz 104 -2.287734 6 Li py 4899 74 1.966368 5 Li px 15 1.304000 1 Li px 4900 4901 Vector 18 Occ=0.000000D+00 E= 1.052648D-02 4902 MO Center= -1.6D-03, -1.9D-03, -2.1D-03, r^2= 8.1D+01 4903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4904 ----- ------------ --------------- ----- ------------ --------------- 4905 15 0.726963 1 Li px 16 0.727345 1 Li py 4906 17 0.727600 1 Li pz 76 0.717420 5 Li pz 4907 104 0.716744 6 Li py 74 -0.712770 5 Li px 4908 75 -0.712478 5 Li py 103 -0.712258 6 Li px 4909 132 0.715793 7 Li px 105 -0.711757 6 Li pz 4910 4911 Vector 19 Occ=0.000000D+00 E= 1.648210D-02 4912 MO Center= -1.8D+00, -2.2D+00, -2.6D+00, r^2= 7.8D+01 4913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4914 ----- ------------ --------------- ----- ------------ --------------- 4915 14 92.307268 1 Li s 73 -40.986892 5 Li s 4916 102 -32.241202 6 Li s 131 -19.077022 7 Li s 4917 15 10.127948 1 Li px 16 9.701395 1 Li py 4918 17 9.417968 1 Li pz 74 5.844839 5 Li px 4919 75 5.406656 5 Li py 103 5.118142 6 Li px 4920 4921 Vector 20 Occ=0.000000D+00 E= 1.648562D-02 4922 MO Center= 3.4D+00, 1.5D-01, -1.4D-01, r^2= 8.2D+01 4923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4924 ----- ------------ --------------- ----- ------------ --------------- 4925 73 77.117087 5 Li s 102 -73.898799 6 Li s 4926 131 -9.672983 7 Li s 76 9.250392 5 Li pz 4927 105 8.928454 6 Li pz 75 -8.659457 5 Li py 4928 104 -8.442668 6 Li py 74 -6.532392 5 Li px 4929 14 6.454994 1 Li s 103 6.050191 6 Li px 4930 4931 Vector 21 Occ=0.000000D+00 E= 1.648793D-02 4932 MO Center= -1.5D+00, 2.1D+00, 2.7D+00, r^2= 7.9D+01 4933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4934 ----- ------------ --------------- ----- ------------ --------------- 4935 131 90.520164 7 Li s 102 -46.462927 6 Li s 4936 73 -32.189007 5 Li s 14 -11.868779 1 Li s 4937 132 10.207861 7 Li px 133 -9.481024 7 Li py 4938 134 -9.002190 7 Li pz 103 6.487129 6 Li px 4939 104 -5.835831 6 Li py 74 5.291117 5 Li px 4940 4941 Vector 22 Occ=0.000000D+00 E= 2.823447D-02 4942 MO Center= -1.6D-03, -1.1D-03, -2.5D-04, r^2= 7.4D+01 4943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4944 ----- ------------ --------------- ----- ------------ --------------- 4945 105 -1.217920 6 Li pz 134 -1.214506 7 Li pz 4946 17 1.200288 1 Li pz 76 1.177033 5 Li pz 4947 75 0.796932 5 Li py 133 0.782120 7 Li py 4948 16 -0.768113 1 Li py 104 -0.759241 6 Li py 4949 74 0.442977 5 Li px 103 0.424470 6 Li px 4950 4951 Vector 23 Occ=0.000000D+00 E= 2.823447D-02 4952 MO Center= -3.1D-04, -6.2D-04, -1.4D-03, r^2= 7.4D+01 4953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4954 ----- ------------ --------------- ----- ------------ --------------- 4955 74 -1.149827 5 Li px 103 -1.153329 6 Li px 4956 15 1.138475 1 Li px 132 1.128770 7 Li px 4957 133 0.948859 7 Li py 16 -0.939673 1 Li py 4958 75 0.943079 5 Li py 104 -0.928725 6 Li py 4959 11 -0.361375 1 Li px 128 -0.362510 7 Li px 4960 4961 Vector 24 Occ=0.000000D+00 E= 2.913291D-02 4962 MO Center= 3.5D-01, 3.2D-01, -1.6D-02, r^2= 8.4D+01 4963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4964 ----- ------------ --------------- ----- ------------ --------------- 4965 73 12.287576 5 Li s 76 9.795894 5 Li pz 4966 17 -8.090416 1 Li pz 102 -7.426066 6 Li s 4967 104 -6.123762 6 Li py 16 4.965222 1 Li py 4968 133 -4.488902 7 Li py 131 -4.312943 7 Li s 4969 103 -3.934329 6 Li px 132 -3.686990 7 Li px 4970 4971 Vector 25 Occ=0.000000D+00 E= 2.913455D-02 4972 MO Center= -7.8D-02, 8.8D-02, 5.4D-01, r^2= 8.4D+01 4973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4974 ----- ------------ --------------- ----- ------------ --------------- 4975 131 10.018003 7 Li s 132 9.087776 7 Li px 4976 102 -8.891409 6 Li s 104 -7.633873 6 Li py 4977 15 -7.535119 1 Li px 16 6.439960 1 Li py 4978 105 -5.192275 6 Li pz 134 5.028674 7 Li pz 4979 75 -2.614679 5 Li py 73 -1.796912 5 Li s 4980 4981 Vector 26 Occ=0.000000D+00 E= 2.914201D-02 4982 MO Center= 3.2D-01, 2.9D-01, 2.5D-01, r^2= 8.4D+01 4983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4984 ----- ------------ --------------- ----- ------------ --------------- 4985 74 7.582530 5 Li px 103 -7.588878 6 Li px 4986 75 -7.129163 5 Li py 133 7.147441 7 Li py 4987 105 6.500260 6 Li pz 134 -6.502266 7 Li pz 4988 16 1.082716 1 Li py 104 -1.064552 6 Li py 4989 15 -0.630941 1 Li px 132 0.624745 7 Li px 4990 4991 Vector 27 Occ=0.000000D+00 E= 2.967714D-02 4992 MO Center= 1.1D+00, 1.1D+00, 1.1D+00, r^2= 7.1D+01 4993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4994 ----- ------------ --------------- ----- ------------ --------------- 4995 14 106.633203 1 Li s 73 -37.539614 5 Li s 4996 102 -35.871877 6 Li s 131 -33.212207 7 Li s 4997 15 9.556944 1 Li px 16 9.335390 1 Li py 4998 17 9.207680 1 Li pz 74 5.402450 5 Li px 4999 75 5.322210 5 Li py 103 5.266723 6 Li px 5000 5001 Vector 28 Occ=0.000000D+00 E= 2.972466D-02 5002 MO Center= -1.9D+00, -5.5D-01, -2.3D-01, r^2= 7.1D+01 5003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5004 ----- ------------ --------------- ----- ------------ --------------- 5005 73 90.013587 5 Li s 102 -81.740056 6 Li s 5006 131 -9.559544 7 Li s 75 -9.221170 5 Li py 5007 105 9.079209 6 Li pz 76 8.317958 5 Li pz 5008 104 -7.482244 6 Li py 74 -6.160502 5 Li px 5009 17 4.979039 1 Li pz 103 4.955754 6 Li px 5010 5011 Vector 29 Occ=0.000000D+00 E= 2.972842D-02 5012 MO Center= 2.2D-01, -1.2D+00, -1.6D+00, r^2= 7.1D+01 5013 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5014 ----- ------------ --------------- ----- ------------ --------------- 5015 131 100.038499 7 Li s 102 -56.782852 6 Li s 5016 73 -40.803897 5 Li s 132 9.184767 7 Li px 5017 133 -8.838694 7 Li py 134 -8.309212 7 Li pz 5018 103 7.540537 6 Li px 74 6.665208 5 Li px 5019 104 -5.395168 6 Li py 15 5.021745 1 Li px 5020 5021 Vector 30 Occ=0.000000D+00 E= 3.137924D-02 5022 MO Center= 8.4D-03, 1.1D-02, 1.2D-02, r^2= 5.3D+01 5023 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5024 ----- ------------ --------------- ----- ------------ --------------- 5025 134 1.232943 7 Li pz 105 1.226678 6 Li pz 5026 133 1.229949 7 Li py 74 1.216060 5 Li px 5027 75 1.219597 5 Li py 103 1.220168 6 Li px 5028 132 -1.194992 7 Li px 104 -1.187261 6 Li py 5029 76 -1.180553 5 Li pz 15 -1.145467 1 Li px 5030 5031 Vector 31 Occ=0.000000D+00 E= 5.275050D-02 5032 MO Center= -4.9D-01, -5.4D-01, -5.9D-01, r^2= 6.5D+01 5033 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5034 ----- ------------ --------------- ----- ------------ --------------- 5035 14 147.494969 1 Li s 73 -57.944596 5 Li s 5036 102 -49.141186 6 Li s 131 -40.408762 7 Li s 5037 15 14.922092 1 Li px 16 14.637540 1 Li py 5038 17 14.351376 1 Li pz 10 11.429910 1 Li s 5039 74 7.954263 5 Li px 75 7.674495 5 Li py 5040 5041 Vector 32 Occ=0.000000D+00 E= 5.281016D-02 5042 MO Center= 7.7D-01, 1.6D-01, -1.3D-01, r^2= 6.5D+01 5043 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5044 ----- ------------ --------------- ----- ------------ --------------- 5045 73 129.481319 5 Li s 102 -107.458494 6 Li s 5046 131 -29.109397 7 Li s 76 14.457038 5 Li pz 5047 75 -13.305713 5 Li py 105 12.755953 6 Li pz 5048 104 -11.581460 6 Li py 74 -10.783311 5 Li px 5049 69 10.041334 5 Li s 98 -8.333001 6 Li s 5050 5051 Vector 33 Occ=0.000000D+00 E= 5.282425D-02 5052 MO Center= -2.8D-01, 3.7D-01, 7.2D-01, r^2= 6.5D+01 5053 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5054 ----- ------------ --------------- ----- ------------ --------------- 5055 131 139.397667 7 Li s 102 -89.128440 6 Li s 5056 73 -42.190993 5 Li s 132 15.058546 7 Li px 5057 133 -13.973293 7 Li py 134 -12.466598 7 Li pz 5058 103 11.157852 6 Li px 127 10.811372 7 Li s 5059 104 -10.053961 6 Li py 14 -8.078427 1 Li s 5060 5061 Vector 34 Occ=0.000000D+00 E= 5.846812D-02 5062 MO Center= 1.5D-01, -1.8D-01, -3.9D-01, r^2= 3.7D+01 5063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5064 ----- ------------ --------------- ----- ------------ --------------- 5065 17 5.066936 1 Li pz 76 -4.959063 5 Li pz 5066 16 -3.869915 1 Li py 104 3.792950 6 Li py 5067 74 -3.286937 5 Li px 103 3.262404 6 Li px 5068 13 -2.852804 1 Li pz 72 2.866094 5 Li pz 5069 12 2.182295 1 Li py 100 -2.190793 6 Li py 5070 5071 Vector 35 Occ=0.000000D+00 E= 5.846816D-02 5072 MO Center= -4.0D-01, -9.5D-02, 7.4D-02, r^2= 3.7D+01 5073 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5074 ----- ------------ --------------- ----- ------------ --------------- 5075 15 5.156911 1 Li px 132 -5.067346 7 Li px 5076 16 -3.593133 1 Li py 104 3.530171 6 Li py 5077 11 -2.909891 1 Li px 128 2.918827 7 Li px 5078 134 -2.669505 7 Li pz 105 2.638595 6 Li pz 5079 133 -2.588752 7 Li py 75 2.525737 5 Li py 5080 5081 Vector 36 Occ=0.000000D+00 E= 5.846863D-02 5082 MO Center= 2.6D-01, 2.8D-01, 3.3D-01, r^2= 3.7D+01 5083 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5084 ----- ------------ --------------- ----- ------------ --------------- 5085 105 4.556384 6 Li pz 134 -4.547998 7 Li pz 5086 75 -4.275593 5 Li py 133 4.257763 7 Li py 5087 74 4.065655 5 Li px 103 -4.056139 6 Li px 5088 101 -2.579060 6 Li pz 130 2.580494 7 Li pz 5089 71 2.420631 5 Li py 129 -2.423530 7 Li py 5090 5091 Vector 37 Occ=0.000000D+00 E= 6.403437D-02 5092 MO Center= -2.0D-01, 2.1D-01, 4.2D-01, r^2= 2.6D+01 5093 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5094 ----- ------------ --------------- ----- ------------ --------------- 5095 127 25.128541 7 Li s 98 -15.227529 6 Li s 5096 53 5.399939 4 H s 69 -5.393929 5 Li s 5097 128 5.121983 7 Li px 129 -5.094505 7 Li py 5098 130 -4.830672 7 Li pz 10 -4.507333 1 Li s 5099 99 3.318635 6 Li px 100 -3.300035 6 Li py 5100 5101 Vector 38 Occ=0.000000D+00 E= 6.403569D-02 5102 MO Center= 2.8D-01, -1.3D-01, 4.3D-02, r^2= 2.6D+01 5103 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5104 ----- ------------ --------------- ----- ------------ --------------- 5105 98 21.151968 6 Li s 69 -16.793252 5 Li s 5106 10 -11.509445 1 Li s 127 7.151191 7 Li s 5107 101 -4.601690 6 Li pz 43 4.544022 3 H s 5108 100 4.104502 6 Li py 99 -3.959701 6 Li px 5109 72 -3.814312 5 Li pz 33 -3.610066 2 H s 5110 5111 Vector 39 Occ=0.000000D+00 E= 6.403661D-02 5112 MO Center= -8.0D-02, -8.3D-02, -4.7D-01, r^2= 2.6D+01 5113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5114 ----- ------------ --------------- ----- ------------ --------------- 5115 10 23.079569 1 Li s 69 -19.329180 5 Li s 5116 150 4.956682 8 H s 11 4.773977 1 Li px 5117 12 4.748617 1 Li py 13 4.296023 1 Li pz 5118 33 -4.150597 2 H s 70 4.093476 5 Li px 5119 71 4.068187 5 Li py 72 -3.413247 5 Li pz 5120 5121 Vector 40 Occ=0.000000D+00 E= 7.259108D-02 5122 MO Center= -8.1D-04, -1.2D-03, -1.3D-03, r^2= 3.2D+01 5123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5124 ----- ------------ --------------- ----- ------------ --------------- 5125 33 2.456476 2 H s 43 2.455887 3 H s 5126 53 2.455370 4 H s 150 2.454951 8 H s 5127 10 -1.891757 1 Li s 69 -1.889893 5 Li s 5128 98 -1.891779 6 Li s 127 -1.894105 7 Li s 5129 11 -1.539725 1 Li px 12 -1.539646 1 Li py 5130 5131 Vector 41 Occ=0.000000D+00 E= 9.539071D-02 5132 MO Center= -5.7D-05, -1.2D-04, 1.6D-04, r^2= 2.3D+01 5133 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5134 ----- ------------ --------------- ----- ------------ --------------- 5135 13 0.915102 1 Li pz 72 0.915250 5 Li pz 5136 101 -0.915165 6 Li pz 130 -0.915195 7 Li pz 5137 12 -0.571275 1 Li py 71 0.570824 5 Li py 5138 100 -0.571053 6 Li py 129 0.570823 7 Li py 5139 17 -0.564367 1 Li pz 76 -0.563885 5 Li pz 5140 5141 Vector 42 Occ=0.000000D+00 E= 9.539072D-02 5142 MO Center= 2.5D-05, 2.1D-04, 1.5D-05, r^2= 2.3D+01 5143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5144 ----- ------------ --------------- ----- ------------ --------------- 5145 11 0.858298 1 Li px 70 -0.857943 5 Li px 5146 99 -0.857965 6 Li px 128 0.857958 7 Li px 5147 12 -0.726995 1 Li py 71 0.727100 5 Li py 5148 100 -0.727061 6 Li py 129 0.727209 7 Li py 5149 15 -0.527777 1 Li px 74 0.527914 5 Li px 5150 5151 Vector 43 Occ=0.000000D+00 E= 9.755537D-02 5152 MO Center= -7.7D-03, -1.1D-02, -1.2D-02, r^2= 3.8D+01 5153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5154 ----- ------------ --------------- ----- ------------ --------------- 5155 33 5.500154 2 H s 43 5.497558 3 H s 5156 150 5.522480 8 H s 53 5.493538 4 H s 5157 10 -1.791587 1 Li s 69 -1.774710 5 Li s 5158 98 -1.771747 6 Li s 127 -1.768835 7 Li s 5159 11 -1.642115 1 Li px 12 -1.643467 1 Li py 5160 5161 Vector 44 Occ=0.000000D+00 E= 9.930829D-02 5162 MO Center= -8.7D-01, -9.3D-01, -9.9D-01, r^2= 3.6D+01 5163 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5164 ----- ------------ --------------- ----- ------------ --------------- 5165 14 112.167380 1 Li s 73 -41.872133 5 Li s 5166 102 -37.724437 6 Li s 131 -32.590455 7 Li s 5167 15 10.396468 1 Li px 16 10.203662 1 Li py 5168 17 10.048150 1 Li pz 74 5.752767 5 Li px 5169 75 5.561611 5 Li py 103 5.477526 6 Li px 5170 5171 Vector 45 Occ=0.000000D+00 E= 9.935613D-02 5172 MO Center= 1.3D+00, 2.9D-01, -2.2D-01, r^2= 3.7D+01 5173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5174 ----- ------------ --------------- ----- ------------ --------------- 5175 73 98.772032 5 Li s 102 -81.916040 6 Li s 5176 131 -20.286900 7 Li s 76 10.349662 5 Li pz 5177 75 -9.479196 5 Li py 105 9.247323 6 Li pz 5178 104 -8.351533 6 Li py 74 -7.178934 5 Li px 5179 134 5.157977 7 Li pz 103 4.805336 6 Li px 5180 5181 Vector 46 Occ=0.000000D+00 E= 9.936377D-02 5182 MO Center= -4.7D-01, 6.5D-01, 1.2D+00, r^2= 3.7D+01 5183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5184 ----- ------------ --------------- ----- ------------ --------------- 5185 131 105.819858 7 Li s 102 -67.316241 6 Li s 5186 73 -33.935722 5 Li s 132 10.784840 7 Li px 5187 133 -9.701308 7 Li py 134 -8.457457 7 Li pz 5188 103 8.239557 6 Li px 104 -7.136814 6 Li py 5189 74 6.027161 5 Li px 14 -4.563600 1 Li s 5190 5191 Vector 47 Occ=0.000000D+00 E= 1.169863D-01 5192 MO Center= 5.0D-05, -5.2D-04, -8.4D-04, r^2= 2.7D+01 5193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5194 ----- ------------ --------------- ----- ------------ --------------- 5195 33 10.879373 2 H s 43 10.878542 3 H s 5196 53 10.877926 4 H s 150 10.875882 8 H s 5197 10 -9.306147 1 Li s 69 -9.320020 5 Li s 5198 98 -9.314188 6 Li s 127 -9.308890 7 Li s 5199 11 -2.746502 1 Li px 12 -2.746834 1 Li py 5200 5201 Vector 48 Occ=0.000000D+00 E= 1.243822D-01 5202 MO Center= 2.1D-01, 2.2D-01, 3.1D-01, r^2= 2.6D+01 5203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5204 ----- ------------ --------------- ----- ------------ --------------- 5205 10 37.144358 1 Li s 69 -17.897980 5 Li s 5206 98 -10.744099 6 Li s 14 8.594458 1 Li s 5207 127 -8.495976 7 Li s 11 6.465342 1 Li px 5208 12 6.244518 1 Li py 150 -5.770340 8 H s 5209 13 5.542902 1 Li pz 70 4.570355 5 Li px 5210 5211 Vector 49 Occ=0.000000D+00 E= 1.244009D-01 5212 MO Center= -3.2D-01, -9.8D-02, 5.3D-02, r^2= 2.7D+01 5213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5214 ----- ------------ --------------- ----- ------------ --------------- 5215 69 32.345870 5 Li s 98 -25.987038 6 Li s 5216 127 -11.745179 7 Li s 73 7.667293 5 Li s 5217 72 6.883764 5 Li pz 101 6.259310 6 Li pz 5218 102 -6.165894 6 Li s 10 5.381366 1 Li s 5219 71 -5.205867 5 Li py 33 -5.023367 2 H s 5220 5221 Vector 50 Occ=0.000000D+00 E= 1.244100D-01 5222 MO Center= 1.1D-01, -1.3D-01, -3.6D-01, r^2= 2.6D+01 5223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5224 ----- ------------ --------------- ----- ------------ --------------- 5225 127 34.734013 7 Li s 98 -25.012041 6 Li s 5226 131 8.297210 7 Li s 69 -7.036680 5 Li s 5227 128 6.563494 7 Li px 129 -6.137552 7 Li py 5228 102 -5.947075 6 Li s 99 5.605881 6 Li px 5229 53 -5.397126 4 H s 100 -5.178259 6 Li py 5230 5231 Vector 51 Occ=0.000000D+00 E= 1.621155D-01 5232 MO Center= 1.2D-01, -1.8D-01, -3.0D-01, r^2= 2.2D+01 5233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5234 ----- ------------ --------------- ----- ------------ --------------- 5235 13 3.311545 1 Li pz 72 -3.314654 5 Li pz 5236 17 -2.834590 1 Li pz 76 2.829506 5 Li pz 5237 12 -2.781727 1 Li py 100 2.784516 6 Li py 5238 16 2.381155 1 Li py 104 -2.376994 6 Li py 5239 9 -2.220200 1 Li pz 68 2.217750 5 Li pz 5240 5241 Vector 52 Occ=0.000000D+00 E= 1.621155D-01 5242 MO Center= -3.5D-01, -6.5D-02, 5.3D-02, r^2= 2.2D+01 5243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5244 ----- ------------ --------------- ----- ------------ --------------- 5245 11 3.518528 1 Li px 128 -3.521982 7 Li px 5246 15 -3.011668 1 Li px 132 3.007168 7 Li px 5247 7 -2.359010 1 Li px 124 2.356572 7 Li px 5248 12 -2.217432 1 Li py 100 2.219319 6 Li py 5249 16 1.897957 1 Li py 104 -1.895120 6 Li py 5250 5251 Vector 53 Occ=0.000000D+00 E= 1.621158D-01 5252 MO Center= 2.4D-01, 2.4D-01, 2.5D-01, r^2= 2.2D+01 5253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5254 ----- ------------ --------------- ----- ------------ --------------- 5255 101 2.941783 6 Li pz 130 -2.941968 7 Li pz 5256 71 -2.914970 5 Li py 129 2.915347 7 Li py 5257 70 2.858298 5 Li px 99 -2.858485 6 Li px 5258 105 -2.517091 6 Li pz 134 2.516767 7 Li pz 5259 75 2.494011 5 Li py 133 -2.493363 7 Li py 5260 5261 Vector 54 Occ=0.000000D+00 E= 1.716827D-01 5262 MO Center= -5.5D-02, -6.0D-02, -6.3D-02, r^2= 1.9D+01 5263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5264 ----- ------------ --------------- ----- ------------ --------------- 5265 14 38.693263 1 Li s 73 -14.490509 5 Li s 5266 102 -13.268599 6 Li s 131 -10.934342 7 Li s 5267 150 -6.175885 8 H s 10 -5.697717 1 Li s 5268 15 4.071542 1 Li px 16 4.005727 1 Li py 5269 17 3.971267 1 Li pz 149 2.494095 8 H s 5270 5271 Vector 55 Occ=0.000000D+00 E= 1.716928D-01 5272 MO Center= 8.8D-02, 1.3D-02, -1.0D-02, r^2= 1.9D+01 5273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5274 ----- ------------ --------------- ----- ------------ --------------- 5275 73 33.477495 5 Li s 102 -29.331073 6 Li s 5276 33 -5.337370 2 H s 131 -5.166978 7 Li s 5277 69 -4.922689 5 Li s 43 4.676144 3 H s 5278 98 4.312646 6 Li s 76 3.815516 5 Li pz 5279 75 -3.644444 5 Li py 105 3.466060 6 Li pz 5280 5281 Vector 56 Occ=0.000000D+00 E= 1.716948D-01 5282 MO Center= -3.2D-02, 4.8D-02, 7.5D-02, r^2= 1.9D+01 5283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5284 ----- ------------ --------------- ----- ------------ --------------- 5285 131 36.889945 7 Li s 102 -21.680632 6 Li s 5286 73 -13.240185 5 Li s 53 -5.879732 4 H s 5287 127 -5.422108 7 Li s 132 4.117753 7 Li px 5288 133 -3.802695 7 Li py 134 -3.565146 7 Li pz 5289 43 3.455777 3 H s 98 3.185012 6 Li s 5290 5291 Vector 57 Occ=0.000000D+00 E= 1.879857D-01 5292 MO Center= -5.5D-05, -1.7D-04, -2.2D-04, r^2= 1.4D+01 5293 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5294 ----- ------------ --------------- ----- ------------ --------------- 5295 33 10.241359 2 H s 43 10.241577 3 H s 5296 53 10.242054 4 H s 150 10.241411 8 H s 5297 10 -7.502573 1 Li s 69 -7.495363 5 Li s 5298 98 -7.495118 6 Li s 127 -7.493556 7 Li s 5299 11 -1.835210 1 Li px 12 -1.835338 1 Li py 5300 5301 Vector 58 Occ=0.000000D+00 E= 1.967854D-01 5302 MO Center= 7.7D-02, 8.4D-02, 1.0D-01, r^2= 1.9D+01 5303 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5304 ----- ------------ --------------- ----- ------------ --------------- 5305 14 55.926836 1 Li s 73 -24.504689 5 Li s 5306 102 -17.368635 6 Li s 10 14.823875 1 Li s 5307 131 -14.053639 7 Li s 6 -7.680033 1 Li s 5308 69 -6.497439 5 Li s 15 5.474858 1 Li px 5309 16 5.367271 1 Li py 17 5.135733 1 Li pz 5310 5311 Vector 59 Occ=0.000000D+00 E= 1.967915D-01 5312 MO Center= -1.2D-01, -3.5D-02, 2.2D-02, r^2= 1.9D+01 5313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5314 ----- ------------ --------------- ----- ------------ --------------- 5315 73 49.312647 5 Li s 102 -39.171465 6 Li s 5316 131 -15.637741 7 Li s 69 13.060665 5 Li s 5317 98 -10.375632 6 Li s 65 -6.759564 5 Li s 5318 14 5.496528 1 Li s 76 5.403519 5 Li pz 5319 94 5.369714 6 Li s 75 -4.723548 5 Li py 5320 5321 Vector 60 Occ=0.000000D+00 E= 1.967937D-01 5322 MO Center= 4.0D-02, -4.8D-02, -1.2D-01, r^2= 1.9D+01 5323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5324 ----- ------------ --------------- ----- ------------ --------------- 5325 131 52.337055 7 Li s 102 -36.661626 6 Li s 5326 127 13.858263 7 Li s 73 -12.132923 5 Li s 5327 98 -9.709082 6 Li s 123 -7.171728 7 Li s 5328 132 5.431915 7 Li px 133 -5.157266 7 Li py 5329 94 5.024461 6 Li s 134 -4.363805 7 Li pz 5330 5331 Vector 61 Occ=0.000000D+00 E= 2.895855D-01 5332 MO Center= -1.5D-04, -1.5D-04, -1.4D-04, r^2= 1.2D+01 5333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5334 ----- ------------ --------------- ----- ------------ --------------- 5335 33 3.742480 2 H s 43 3.742516 3 H s 5336 53 3.742558 4 H s 150 3.742372 8 H s 5337 10 -2.545670 1 Li s 69 -2.547731 5 Li s 5338 98 -2.547969 6 Li s 127 -2.548343 7 Li s 5339 32 -1.942089 2 H s 42 -1.942066 3 H s 5340 5341 Vector 62 Occ=0.000000D+00 E= 2.934298D-01 5342 MO Center= 5.7D-06, 3.3D-06, -1.1D-05, r^2= 1.1D+01 5343 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5344 ----- ------------ --------------- ----- ------------ --------------- 5345 28 0.845657 1 Li dyz 87 -0.845797 5 Li dyz 5346 116 -0.845736 6 Li dyz 145 0.845860 7 Li dyz 5347 26 -0.718446 1 Li dxz 85 0.718549 5 Li dxz 5348 114 -0.718497 6 Li dxz 143 0.718413 7 Li dxz 5349 7 0.557123 1 Li px 66 -0.557016 5 Li px 5350 5351 Vector 63 Occ=0.000000D+00 E= 2.934298D-01 5352 MO Center= -9.0D-06, -3.9D-06, 1.0D-05, r^2= 1.1D+01 5353 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5354 ----- ------------ --------------- ----- ------------ --------------- 5355 25 0.903064 1 Li dxy 84 0.903151 5 Li dxy 5356 113 -0.903118 6 Li dxy 142 -0.903126 7 Li dxy 5357 9 0.595036 1 Li pz 68 0.595129 5 Li pz 5358 97 -0.594651 6 Li pz 126 -0.594674 7 Li pz 5359 26 -0.561742 1 Li dxz 85 0.561720 5 Li dxz 5360 5361 Vector 64 Occ=0.000000D+00 E= 3.032418D-01 5362 MO Center= 1.1D-01, -1.3D-01, -4.3D-01, r^2= 9.2D+00 5363 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5364 ----- ------------ --------------- ----- ------------ --------------- 5365 29 1.063883 1 Li dzz 88 -1.063847 5 Li dzz 5366 27 -0.731183 1 Li dyy 115 0.731164 6 Li dyy 5367 25 0.636045 1 Li dxy 84 -0.636081 5 Li dxy 5368 83 0.619913 5 Li dxx 112 -0.619922 6 Li dxx 5369 9 0.444274 1 Li pz 68 -0.443949 5 Li pz 5370 5371 Vector 65 Occ=0.000000D+00 E= 3.032418D-01 5372 MO Center= -4.0D-01, -1.8D-01, 1.2D-01, r^2= 9.2D+00 5373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5374 ----- ------------ --------------- ----- ------------ --------------- 5375 24 1.036726 1 Li dxx 141 -1.036580 7 Li dxx 5376 27 -0.806297 1 Li dyy 115 0.806144 6 Li dyy 5377 28 0.619589 1 Li dyz 145 -0.619651 7 Li dyz 5378 117 -0.602976 6 Li dzz 146 0.603033 7 Li dzz 5379 26 -0.481922 1 Li dxz 114 0.481972 6 Li dxz 5380 5381 Vector 66 Occ=0.000000D+00 E= 3.032418D-01 5382 MO Center= 2.9D-01, 3.1D-01, 3.1D-01, r^2= 9.2D+00 5383 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5384 ----- ------------ --------------- ----- ------------ --------------- 5385 117 0.899664 6 Li dzz 146 -0.899724 7 Li dzz 5386 86 -0.894477 5 Li dyy 144 0.894613 7 Li dyy 5387 83 0.871690 5 Li dxx 112 -0.871766 6 Li dxx 5388 113 -0.537741 6 Li dxy 142 0.537733 7 Li dxy 5389 85 0.534851 5 Li dxz 143 -0.534833 7 Li dxz 5390 5391 Vector 67 Occ=0.000000D+00 E= 3.064935D-01 5392 MO Center= -5.0D-01, -5.8D-01, -8.9D-01, r^2= 1.7D+01 5393 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5394 ----- ------------ --------------- ----- ------------ --------------- 5395 14 52.978881 1 Li s 73 -28.590790 5 Li s 5396 102 -15.231060 6 Li s 6 -13.462054 1 Li s 5397 131 -9.157301 7 Li s 65 7.262612 5 Li s 5398 7 -6.931998 1 Li px 8 -6.705344 1 Li py 5399 9 -6.207115 1 Li pz 15 5.102081 1 Li px 5400 5401 Vector 68 Occ=0.000000D+00 E= 3.065005D-01 5402 MO Center= 9.5D-01, 4.3D-02, -2.6D-02, r^2= 1.8D+01 5403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5404 ----- ------------ --------------- ----- ------------ --------------- 5405 73 43.954650 5 Li s 102 -42.456664 6 Li s 5406 65 -11.156037 5 Li s 131 -11.071067 7 Li s 5407 94 10.777514 6 Li s 14 9.573038 1 Li s 5408 68 -6.384161 5 Li pz 97 -6.236260 6 Li pz 5409 67 5.615297 5 Li py 96 5.465355 6 Li py 5410 5411 Vector 69 Occ=0.000000D+00 E= 3.065067D-01 5412 MO Center= -4.5D-01, 5.3D-01, 9.2D-01, r^2= 1.7D+01 5413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5414 ----- ------------ --------------- ----- ------------ --------------- 5415 131 52.490540 7 Li s 102 -30.440752 6 Li s 5416 73 -14.543829 5 Li s 123 -13.322515 7 Li s 5417 94 7.724988 6 Li s 14 -7.505917 1 Li s 5418 124 -6.917224 7 Li px 125 6.657030 7 Li py 5419 126 6.064338 7 Li pz 132 5.113748 7 Li px 5420 5421 Vector 70 Occ=0.000000D+00 E= 3.584040D-01 5422 MO Center= -2.1D-01, -2.2D-03, 1.2D-03, r^2= 9.9D+00 5423 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5424 ----- ------------ --------------- ----- ------------ --------------- 5425 69 14.030471 5 Li s 98 -13.917255 6 Li s 5426 65 3.506933 5 Li s 94 -3.478654 6 Li s 5427 33 -2.892478 2 H s 43 2.869175 3 H s 5428 32 2.817639 2 H s 42 -2.795078 3 H s 5429 71 -2.572304 5 Li py 72 2.567717 5 Li pz 5430 5431 Vector 71 Occ=0.000000D+00 E= 3.584045D-01 5432 MO Center= 6.7D-02, -1.4D-01, -1.4D-01, r^2= 9.9D+00 5433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5434 ----- ------------ --------------- ----- ------------ --------------- 5435 127 16.050106 7 Li s 98 -8.245676 6 Li s 5436 69 -8.057526 5 Li s 123 4.011788 7 Li s 5437 53 -3.308881 4 H s 52 3.223625 4 H s 5438 128 2.964068 7 Li px 124 2.740155 7 Li px 5439 125 -2.594264 7 Li py 126 -2.587057 7 Li pz 5440 5441 Vector 72 Occ=0.000000D+00 E= 3.584154D-01 5442 MO Center= 1.4D-01, 1.4D-01, 1.4D-01, r^2= 9.9D+00 5443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5444 ----- ------------ --------------- ----- ------------ --------------- 5445 10 17.116147 1 Li s 127 -5.943966 7 Li s 5446 69 -5.580340 5 Li s 98 -5.590339 6 Li s 5447 6 4.277799 1 Li s 150 -3.528561 8 H s 5448 149 3.436088 8 H s 7 2.809619 1 Li px 5449 8 2.816865 1 Li py 9 2.819718 1 Li pz 5450 5451 Vector 73 Occ=0.000000D+00 E= 3.618654D-01 5452 MO Center= 1.6D-01, -2.9D-01, -3.1D-01, r^2= 1.5D+01 5453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5454 ----- ------------ --------------- ----- ------------ --------------- 5455 9 -4.991516 1 Li pz 68 4.984653 5 Li pz 5456 8 4.903119 1 Li py 96 -4.895736 6 Li py 5457 66 3.459151 5 Li px 95 -3.457774 6 Li px 5458 72 -2.701126 5 Li pz 13 2.686483 1 Li pz 5459 100 2.652184 6 Li py 12 -2.636754 1 Li py 5460 5461 Vector 74 Occ=0.000000D+00 E= 3.618655D-01 5462 MO Center= -4.4D-01, -5.9D-03, 6.3D-03, r^2= 1.5D+01 5463 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5464 ----- ------------ --------------- ----- ------------ --------------- 5465 7 5.716774 1 Li px 124 -5.709329 7 Li px 5466 128 3.090980 7 Li px 11 -3.074715 1 Li px 5467 8 -2.933665 1 Li py 96 2.931690 6 Li py 5468 67 2.859141 5 Li py 97 2.861617 6 Li pz 5469 125 -2.860904 7 Li py 126 -2.864231 7 Li pz 5470 5471 Vector 75 Occ=0.000000D+00 E= 3.618668D-01 5472 MO Center= 2.8D-01, 3.0D-01, 3.0D-01, r^2= 1.5D+01 5473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5474 ----- ------------ --------------- ----- ------------ --------------- 5475 97 4.735184 6 Li pz 126 -4.733611 7 Li pz 5476 67 -4.707514 5 Li py 125 4.704191 7 Li py 5477 66 4.553337 5 Li px 95 -4.551640 6 Li px 5478 101 -2.548623 6 Li pz 130 2.551166 7 Li pz 5479 71 2.534254 5 Li py 129 -2.539498 7 Li py 5480 5481 Vector 76 Occ=0.000000D+00 E= 3.696494D-01 5482 MO Center= -4.4D-05, -1.5D-05, 6.5D-05, r^2= 1.0D+01 5483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5484 ----- ------------ --------------- ----- ------------ --------------- 5485 29 1.108350 1 Li dzz 88 1.108703 5 Li dzz 5486 117 1.108576 6 Li dzz 146 1.108604 7 Li dzz 5487 27 -0.697118 1 Li dyy 86 -0.697304 5 Li dyy 5488 115 -0.697337 6 Li dyy 144 -0.697243 7 Li dyy 5489 24 -0.411238 1 Li dxx 83 -0.411404 5 Li dxx 5490 5491 Vector 77 Occ=0.000000D+00 E= 3.696494D-01 5492 MO Center= -4.7D-06, -2.8D-05, -1.1D-04, r^2= 1.0D+01 5493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5494 ----- ------------ --------------- ----- ------------ --------------- 5495 24 1.042371 1 Li dxx 83 1.042520 5 Li dxx 5496 112 1.042670 6 Li dxx 141 1.042777 7 Li dxx 5497 27 -0.877308 1 Li dyy 86 -0.877396 5 Li dyy 5498 115 -0.877665 6 Li dyy 144 -0.877612 7 Li dyy 5499 7 0.377119 1 Li px 66 -0.377662 5 Li px 5500 5501 Vector 78 Occ=0.000000D+00 E= 3.928547D-01 5502 MO Center= 2.6D-01, 2.8D-01, 2.9D-01, r^2= 1.1D+01 5503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5504 ----- ------------ --------------- ----- ------------ --------------- 5505 14 13.711398 1 Li s 149 7.181017 8 H s 5506 73 -5.013098 5 Li s 102 -4.607410 6 Li s 5507 131 -4.090913 7 Li s 32 -2.625394 2 H s 5508 42 -2.412899 3 H s 52 -2.142702 4 H s 5509 10 2.034330 1 Li s 124 -1.748517 7 Li px 5510 5511 Vector 79 Occ=0.000000D+00 E= 3.928561D-01 5512 MO Center= -3.9D-01, -9.0D-02, 6.9D-02, r^2= 1.1D+01 5513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5514 ----- ------------ --------------- ----- ------------ --------------- 5515 73 12.106954 5 Li s 102 -9.922835 6 Li s 5516 32 6.335320 2 H s 42 -5.192485 3 H s 5517 131 -2.523211 7 Li s 9 -1.874378 1 Li pz 5518 69 1.795040 5 Li s 126 -1.726071 7 Li pz 5519 125 1.634736 7 Li py 8 1.484338 1 Li py 5520 5521 Vector 80 Occ=0.000000D+00 E= 3.928563D-01 5522 MO Center= 1.3D-01, -1.9D-01, -3.6D-01, r^2= 1.1D+01 5523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5524 ----- ------------ --------------- ----- ------------ --------------- 5525 131 12.866668 7 Li s 102 -8.302108 6 Li s 5526 52 6.731887 4 H s 42 -4.343946 3 H s 5527 73 -4.110605 5 Li s 32 -2.150773 2 H s 5528 7 -1.923379 1 Li px 127 1.906212 7 Li s 5529 66 -1.612205 5 Li px 67 1.616728 5 Li py 5530 5531 Vector 81 Occ=0.000000D+00 E= 4.262181D-01 5532 MO Center= -4.1D-05, -4.3D-05, -4.2D-05, r^2= 1.4D+01 5533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5534 ----- ------------ --------------- ----- ------------ --------------- 5535 10 2.914238 1 Li s 69 2.913179 5 Li s 5536 98 2.913174 6 Li s 127 2.913284 7 Li s 5537 33 -2.131023 2 H s 43 -2.131029 3 H s 5538 53 -2.131044 4 H s 150 -2.131096 8 H s 5539 6 2.093455 1 Li s 65 2.093282 5 Li s 5540 5541 Vector 82 Occ=0.000000D+00 E= 4.586761D-01 5542 MO Center= -1.3D-01, -3.5D-02, 2.9D-02, r^2= 1.1D+01 5543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5544 ----- ------------ --------------- ----- ------------ --------------- 5545 73 18.804561 5 Li s 102 -14.752827 6 Li s 5546 69 4.833399 5 Li s 32 3.821218 2 H s 5547 98 -3.791770 6 Li s 131 -3.607220 7 Li s 5548 33 -3.040291 2 H s 42 -2.997899 3 H s 5549 65 -2.843062 5 Li s 43 2.385203 3 H s 5550 5551 Vector 83 Occ=0.000000D+00 E= 4.586766D-01 5552 MO Center= 3.5D-02, -5.6D-02, -1.2D-01, r^2= 1.1D+01 5553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5554 ----- ------------ --------------- ----- ------------ --------------- 5555 131 19.105570 7 Li s 102 -13.203801 6 Li s 5556 73 -6.676105 5 Li s 127 4.909463 7 Li s 5557 52 3.882043 4 H s 98 -3.393411 6 Li s 5558 53 -3.088644 4 H s 123 -2.888509 7 Li s 5559 42 -2.683112 3 H s 7 -2.153913 1 Li px 5560 5561 Vector 84 Occ=0.000000D+00 E= 4.586806D-01 5562 MO Center= 9.8D-02, 9.1D-02, 8.8D-02, r^2= 1.1D+01 5563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5564 ----- ------------ --------------- ----- ------------ --------------- 5565 14 20.921207 1 Li s 131 -7.771070 7 Li s 5566 102 -6.810846 6 Li s 73 -6.339320 5 Li s 5567 10 5.377556 1 Li s 149 4.251014 8 H s 5568 150 -3.382338 8 H s 6 -3.162431 1 Li s 5569 17 2.176784 1 Li pz 16 2.164355 1 Li py 5570 5571 Vector 85 Occ=0.000000D+00 E= 4.668765D-01 5572 MO Center= 9.4D-05, 7.4D-05, 3.0D-05, r^2= 9.5D+00 5573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5574 ----- ------------ --------------- ----- ------------ --------------- 5575 7 1.351317 1 Li px 66 -1.351717 5 Li px 5576 95 -1.351671 6 Li px 124 1.351486 7 Li px 5577 8 -1.141253 1 Li py 24 1.143280 1 Li dxx 5578 67 1.141585 5 Li py 83 1.143410 5 Li dxx 5579 96 -1.141375 6 Li py 112 1.143402 6 Li dxx 5580 5581 Vector 86 Occ=0.000000D+00 E= 4.668765D-01 5582 MO Center= 2.8D-05, 4.8D-05, 9.6D-05, r^2= 9.5D+00 5583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5584 ----- ------------ --------------- ----- ------------ --------------- 5585 9 1.439091 1 Li pz 68 1.439221 5 Li pz 5586 97 -1.439474 6 Li pz 126 -1.439493 7 Li pz 5587 29 1.217538 1 Li dzz 88 1.217503 5 Li dzz 5588 117 1.217692 6 Li dzz 146 1.217675 7 Li dzz 5589 8 -0.901481 1 Li py 67 0.901675 5 Li py 5590 5591 Vector 87 Occ=0.000000D+00 E= 4.999725D-01 5592 MO Center= 1.4D-01, 4.2D-02, -3.4D-02, r^2= 9.5D+00 5593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5594 ----- ------------ --------------- ----- ------------ --------------- 5595 69 9.393112 5 Li s 98 -7.222664 6 Li s 5596 73 -3.608894 5 Li s 32 -3.465475 2 H s 5597 33 3.474775 2 H s 102 2.774456 6 Li s 5598 42 2.664667 3 H s 43 -2.671809 3 H s 5599 68 -2.406346 5 Li pz 67 2.326590 5 Li py 5600 5601 Vector 88 Occ=0.000000D+00 E= 4.999727D-01 5602 MO Center= -3.7D-02, 5.7D-02, 1.3D-01, r^2= 9.5D+00 5603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5604 ----- ------------ --------------- ----- ------------ --------------- 5605 127 9.453915 7 Li s 98 -6.704058 6 Li s 5606 131 -3.631598 7 Li s 52 -3.487923 4 H s 5607 53 3.497245 4 H s 69 -3.146148 5 Li s 5608 102 2.576724 6 Li s 42 2.473501 3 H s 5609 43 -2.480140 3 H s 124 -2.447543 7 Li px 5610 5611 Vector 89 Occ=0.000000D+00 E= 4.999735D-01 5612 MO Center= -1.1D-01, -1.0D-01, -9.8D-02, r^2= 9.5D+00 5613 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5614 ----- ------------ --------------- ----- ------------ --------------- 5615 10 10.397250 1 Li s 14 -3.986860 1 Li s 5616 127 -3.866714 7 Li s 149 -3.835120 8 H s 5617 150 3.845480 8 H s 98 -3.342702 6 Li s 5618 69 -3.187194 5 Li s 8 -2.524935 1 Li py 5619 9 -2.531810 1 Li pz 7 -2.501847 1 Li px 5620 5621 Vector 90 Occ=0.000000D+00 E= 5.207787D-01 5622 MO Center= 5.6D-05, 4.8D-05, 5.0D-05, r^2= 1.1D+01 5623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5624 ----- ------------ --------------- ----- ------------ --------------- 5625 33 8.759474 2 H s 43 8.759480 3 H s 5626 53 8.759533 4 H s 150 8.759808 8 H s 5627 10 -6.146328 1 Li s 69 -6.146433 5 Li s 5628 98 -6.146439 6 Li s 127 -6.146533 7 Li s 5629 32 -3.915626 2 H s 42 -3.915664 3 H s 5630 5631 5632 center of mass 5633 -------------- 5634 x = 0.00000008 y = 0.00000003 z = -0.00000002 5635 5636 moments of inertia (a.u.) 5637 ------------------ 5638 186.810161137477 0.000024266273 0.000022700877 5639 0.000024266273 186.810159320647 0.000022540739 5640 0.000022700877 0.000022540739 186.810153997146 5641 5642 Multipole analysis of the density 5643 --------------------------------- 5644 5645 L x y z total alpha beta nuclear 5646 - - - - ----- ----- ---- ------- 5647 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 5648 5649 1 1 0 0 -0.000001 -0.000001 -0.000001 0.000001 5650 1 0 1 0 -0.000002 -0.000001 -0.000001 0.000000 5651 1 0 0 1 -0.000002 -0.000001 -0.000001 -0.000000 5652 5653 2 2 0 0 -15.769238 -32.234842 -32.234842 48.700446 5654 2 1 1 0 -0.000009 0.000001 0.000001 -0.000012 5655 2 1 0 1 -0.000007 0.000002 0.000002 -0.000012 5656 2 0 2 0 -15.769237 -32.234841 -32.234841 48.700446 5657 2 0 1 1 -0.000005 0.000004 0.000004 -0.000012 5658 2 0 0 2 -15.769235 -32.234840 -32.234840 48.700446 5659 5660 5661 5662 NWChem DFT Gradient Module 5663 -------------------------- 5664 5665 5666 5667 charge = 0.00 5668 wavefunction = closed shell 5669 5670 5671 5672 DFT ENERGY GRADIENTS 5673 5674 atom coordinates gradient 5675 x y z x y z 5676 1 li -1.665955 -1.665955 -1.665955 0.006084 0.006084 0.006084 5677 2 h -1.961858 -1.961858 1.961858 -0.000901 -0.000901 0.000901 5678 3 h -1.961858 1.961858 -1.961858 -0.000901 0.000901 -0.000901 5679 4 h 1.961858 -1.961858 -1.961857 0.000901 -0.000901 -0.000901 5680 5 li 1.665956 1.665956 -1.665956 -0.006084 -0.006084 0.006084 5681 6 li 1.665956 -1.665956 1.665956 -0.006084 0.006084 -0.006084 5682 7 li -1.665956 1.665956 1.665956 0.006084 -0.006084 -0.006084 5683 8 h 1.961857 1.961857 1.961857 0.000901 0.000901 0.000901 5684 5685 ---------------------------------------- 5686 | Time | 1-e(secs) | 2-e(secs) | 5687 ---------------------------------------- 5688 | CPU | 0.01 | 6.88 | 5689 ---------------------------------------- 5690 | WALL | 0.01 | 6.88 | 5691 ---------------------------------------- 5692 5693 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5694 ---- ---------------- -------- -------- -------- -------- -------- -------- 5695@ 2 -32.15672549 -2.1D-03 0.00608 0.00435 0.06439 0.08989 138.6 5696 5697 5698 5699 NWChem DFT Module 5700 ----------------- 5701 5702 5703 5704 5705 Summary of "ao basis" -> "ao basis" (cartesian) 5706 ------------------------------------------------------------------------------ 5707 Tag Description Shells Functions and Types 5708 ---------------- ------------------------------ ------ --------------------- 5709 li 6-311++G(2d,2p) 11 29 5s4p2d 5710 h 6-311++G(2d,2p) 6 10 4s2p 5711 5712 5713 Caching 1-el integrals 5714 5715 General Information 5716 ------------------- 5717 SCF calculation type: DFT 5718 Wavefunction type: closed shell. 5719 No. of atoms : 8 5720 No. of electrons : 16 5721 Alpha electrons : 8 5722 Beta electrons : 8 5723 Charge : 0 5724 Spin multiplicity: 1 5725 Use of symmetry is: off; symmetry adaption is: off 5726 Maximum number of iterations: *** 5727 This is a Direct SCF calculation. 5728 AO basis - number of functions: 156 5729 number of shells: 68 5730 Convergence on energy requested: 1.00D-06 5731 Convergence on density requested: 1.00D-05 5732 Convergence on gradient requested: 5.00D-04 5733 5734 XC Information 5735 -------------- 5736 M05 metaGGA Exchange Functional 1.000 5737 5738 Grid Information 5739 ---------------- 5740 Grid used for XC integration: medium 5741 Radial quadrature: Mura-Knowles 5742 Angular quadrature: Lebedev. 5743 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5744 --- ---------- --------- --------- --------- 5745 li 1.45 49 22.0 434 5746 h 0.35 45 17.0 434 5747 Grid pruning is: on 5748 Number of quadrature shells: 376 5749 Spatial weights used: Erf1 5750 5751 Convergence Information 5752 ----------------------- 5753 Convergence aids based upon iterative change in 5754 total energy or number of iterations. 5755 Levelshifting, if invoked, occurs when the 5756 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5757 DIIS, if invoked, will attempt to extrapolate 5758 using up to (NFOCK): 10 stored Fock matrices. 5759 5760 Damping( 0%) Levelshifting(0.5) DIIS 5761 --------------- ------------------- --------------- 5762 dE on: start ASAP start 5763 dE off: 2 iters *** iters *** iters 5764 5765 5766 Screening Tolerance Information 5767 ------------------------------- 5768 Density screening/tol_rho: 1.00D-10 5769 AO Gaussian exp screening on grid/accAOfunc: 14 5770 CD Gaussian exp screening on grid/accCDfunc: 20 5771 XC Gaussian exp screening on grid/accXCfunc: 20 5772 Schwarz screening/accCoul: 1.00D-08 5773 5774 5775 Loading old vectors from job with title : 5776 5777 5778 5779 Time after variat. SCF: 137.2 5780 Time prior to 1st pass: 137.2 5781 5782 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 5783 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5784 Max. records in memory = 16 Max. recs in file = 253312716 5785 5786 Grid integrated density: 16.000133962370 5787 Requested integration accuracy: 0.10E-05 5788 5789 Memory utilization after 1st SCF pass: 5790 Heap Space remaining (MW): 12.88 12882468 5791 Stack Space remaining (MW): 13.11 13106180 5792 5793 convergence iter energy DeltaE RMS-Dens Diis-err time 5794 ---------------- ----- ----------------- --------- --------- --------- ------ 5795 d= 0,ls=0.0,diis 1 -32.1571400844 -5.64D+01 7.09D-04 4.60D-05 140.4 5796 Grid integrated density: 16.000133703450 5797 Requested integration accuracy: 0.10E-05 5798 d= 0,ls=0.0,diis 2 -32.1571419252 -1.84D-06 6.68D-04 2.30D-05 143.6 5799 Grid integrated density: 16.000134070262 5800 Requested integration accuracy: 0.10E-05 5801 d= 0,ls=0.0,diis 3 -32.1571474839 -5.56D-06 2.03D-04 3.63D-06 146.7 5802 Grid integrated density: 16.000133929791 5803 Requested integration accuracy: 0.10E-05 5804 d= 0,ls=0.0,diis 4 -32.1571488921 -1.41D-06 5.77D-05 2.00D-07 149.9 5805 Grid integrated density: 16.000133960243 5806 Requested integration accuracy: 0.10E-05 5807 d= 0,ls=0.0,diis 5 -32.1571489333 -4.12D-08 2.24D-05 5.81D-09 153.0 5808 Grid integrated density: 16.000133955230 5809 Requested integration accuracy: 0.10E-05 5810 d= 0,ls=0.0,diis 6 -32.1571489346 -1.25D-09 9.17D-06 6.37D-10 156.2 5811 5812 5813 Total DFT energy = -32.157148934563 5814 One electron energy = -90.399869813323 5815 Coulomb energy = 42.635037646381 5816 Exchange-Corr. energy = -8.641246255473 5817 Nuclear repulsion energy = 24.248929487852 5818 5819 Numeric. integr. density = 16.000133955230 5820 5821 Total iterative time = 19.0s 5822 5823 5824 5825 DFT Final Molecular Orbital Analysis 5826 ------------------------------------ 5827 5828 Vector 1 Occ=2.000000D+00 E=-1.766004D+00 5829 MO Center= -4.1D-06, -1.2D-06, -3.4D-06, r^2= 2.5D+00 5830 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5831 ----- ------------ --------------- ----- ------------ --------------- 5832 1 0.311005 1 Li s 60 0.311003 5 Li s 5833 89 0.311002 6 Li s 118 0.311003 7 Li s 5834 2 0.200964 1 Li s 61 0.200963 5 Li s 5835 90 0.200963 6 Li s 119 0.200964 7 Li s 5836 5837 Vector 2 Occ=2.000000D+00 E=-1.764546D+00 5838 MO Center= -8.8D-01, 1.0D-01, 9.4D-02, r^2= 1.7D+00 5839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5840 ----- ------------ --------------- ----- ------------ --------------- 5841 118 0.464026 7 Li s 1 -0.415427 1 Li s 5842 119 0.294664 7 Li s 2 -0.263802 1 Li s 5843 131 0.185386 7 Li s 14 -0.166050 1 Li s 5844 5845 Vector 3 Occ=2.000000D+00 E=-1.764546D+00 5846 MO Center= 9.9D-02, 3.0D-01, -5.0D-01, r^2= 2.1D+00 5847 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5848 ----- ------------ --------------- ----- ------------ --------------- 5849 60 0.443926 5 Li s 1 -0.329149 1 Li s 5850 61 0.281900 5 Li s 118 -0.254282 7 Li s 5851 2 -0.209014 1 Li s 73 0.177363 5 Li s 5852 119 -0.161473 7 Li s 5853 5854 Vector 4 Occ=2.000000D+00 E=-1.764546D+00 5855 MO Center= 7.8D-01, -4.1D-01, 4.1D-01, r^2= 1.5D+00 5856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5857 ----- ------------ --------------- ----- ------------ --------------- 5858 89 0.522111 6 Li s 90 0.331548 6 Li s 5859 60 -0.305833 5 Li s 102 0.208568 6 Li s 5860 61 -0.194208 5 Li s 5861 5862 Vector 5 Occ=2.000000D+00 E=-2.192104D-01 5863 MO Center= 1.2D-06, 1.0D-06, 9.9D-07, r^2= 3.7D+00 5864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5865 ----- ------------ --------------- ----- ------------ --------------- 5866 6 0.147053 1 Li s 65 0.147063 5 Li s 5867 94 0.147063 6 Li s 123 0.147064 7 Li s 5868 32 0.140046 2 H s 42 0.140046 3 H s 5869 52 0.140046 4 H s 149 0.140045 8 H s 5870 31 0.138838 2 H s 41 0.138838 3 H s 5871 5872 Vector 6 Occ=2.000000D+00 E=-1.686145D-01 5873 MO Center= 5.8D-01, 6.0D-01, 6.5D-01, r^2= 3.4D+00 5874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5875 ----- ------------ --------------- ----- ------------ --------------- 5876 14 0.816637 1 Li s 73 -0.304022 5 Li s 5877 148 0.272454 8 H s 102 -0.264335 6 Li s 5878 131 -0.248278 7 Li s 149 0.236844 8 H s 5879 147 0.176369 8 H s 5880 5881 Vector 7 Occ=2.000000D+00 E=-1.686144D-01 5882 MO Center= 2.2D-01, -2.9D-01, -8.5D-01, r^2= 3.7D+00 5883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5884 ----- ------------ --------------- ----- ------------ --------------- 5885 131 0.740559 7 Li s 102 -0.550032 6 Li s 5886 51 0.248420 4 H s 52 0.215934 4 H s 5887 41 -0.184494 3 H s 73 -0.173222 5 Li s 5888 42 -0.160368 3 H s 50 0.160809 4 H s 5889 5890 Vector 8 Occ=2.000000D+00 E=-1.686144D-01 5891 MO Center= -8.1D-01, -3.1D-01, 2.1D-01, r^2= 3.7D+00 5892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5893 ----- ------------ --------------- ----- ------------ --------------- 5894 73 0.734961 5 Li s 102 -0.538241 6 Li s 5895 31 0.246383 2 H s 131 -0.227103 7 Li s 5896 32 0.214167 2 H s 41 -0.180431 3 H s 5897 30 0.159491 2 H s 42 -0.156838 3 H s 5898 5899 Vector 9 Occ=0.000000D+00 E=-5.775332D-02 5900 MO Center= 1.7D-05, 1.2D-05, 4.3D-06, r^2= 1.4D+01 5901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5902 ----- ------------ --------------- ----- ------------ --------------- 5903 10 0.385081 1 Li s 69 0.385448 5 Li s 5904 98 0.385540 6 Li s 127 0.385615 7 Li s 5905 33 -0.165259 2 H s 43 -0.165264 3 H s 5906 53 -0.165268 4 H s 150 -0.165215 8 H s 5907 5908 Vector 10 Occ=0.000000D+00 E=-4.821700D-02 5909 MO Center= -8.1D-01, -8.7D-01, -1.3D+00, r^2= 1.1D+01 5910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5911 ----- ------------ --------------- ----- ------------ --------------- 5912 10 2.214481 1 Li s 69 -1.127164 5 Li s 5913 14 1.027663 1 Li s 98 -0.607566 6 Li s 5914 73 -0.521322 5 Li s 127 -0.479732 7 Li s 5915 102 -0.282196 6 Li s 131 -0.224148 7 Li s 5916 150 0.214885 8 H s 11 0.194005 1 Li px 5917 5918 Vector 11 Occ=0.000000D+00 E=-4.821684D-02 5919 MO Center= 1.2D+00, 3.8D-01, -1.9D-01, r^2= 1.2D+01 5920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5921 ----- ------------ --------------- ----- ------------ --------------- 5922 69 1.912653 5 Li s 98 -1.551122 6 Li s 5923 73 0.879979 5 Li s 127 -0.747537 7 Li s 5924 102 -0.713805 6 Li s 10 0.386061 1 Li s 5925 131 -0.344093 7 Li s 72 0.198764 5 Li pz 5926 33 0.185662 2 H s 14 0.177920 1 Li s 5927 5928 Vector 12 Occ=0.000000D+00 E=-4.821674D-02 5929 MO Center= -4.3D-01, 4.9D-01, 1.5D+00, r^2= 1.1D+01 5930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5931 ----- ------------ --------------- ----- ------------ --------------- 5932 127 2.071171 7 Li s 98 -1.517821 6 Li s 5933 131 0.951033 7 Li s 102 -0.697265 6 Li s 5934 69 -0.388085 5 Li s 53 0.201134 4 H s 5935 128 0.192403 7 Li px 129 -0.183731 7 Li py 5936 73 -0.178342 5 Li s 10 -0.165301 1 Li s 5937 5938 Vector 13 Occ=0.000000D+00 E=-5.955220D-03 5939 MO Center= 5.2D-06, 3.6D-06, 1.0D-05, r^2= 1.9D+01 5940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5941 ----- ------------ --------------- ----- ------------ --------------- 5942 13 0.397252 1 Li pz 72 0.397079 5 Li pz 5943 101 -0.397793 6 Li pz 130 -0.397729 7 Li pz 5944 12 -0.246119 1 Li py 71 0.246606 5 Li py 5945 100 -0.246015 6 Li py 129 0.246302 7 Li py 5946 105 -0.176935 6 Li pz 134 -0.176560 7 Li pz 5947 5948 Vector 14 Occ=0.000000D+00 E=-5.955216D-03 5949 MO Center= 9.7D-06, 1.9D-05, 1.5D-05, r^2= 1.9D+01 5950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5951 ----- ------------ --------------- ----- ------------ --------------- 5952 11 0.371526 1 Li px 70 -0.371753 5 Li px 5953 99 -0.371856 6 Li px 128 0.371482 7 Li px 5954 12 -0.316654 1 Li py 71 0.316851 5 Li py 5955 100 -0.316601 6 Li py 129 0.316985 7 Li py 5956 74 -0.164283 5 Li px 103 -0.164998 6 Li px 5957 5958 Vector 15 Occ=0.000000D+00 E= 5.565277D-03 5959 MO Center= 1.3D+00, 1.4D+00, 1.5D+00, r^2= 4.2D+01 5960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5961 ----- ------------ --------------- ----- ------------ --------------- 5962 14 32.530876 1 Li s 73 -12.101044 5 Li s 5963 102 -10.891914 6 Li s 131 -9.537919 7 Li s 5964 15 3.126366 1 Li px 16 3.063548 1 Li py 5965 17 3.007149 1 Li pz 74 1.842653 5 Li px 5966 75 1.778635 5 Li py 103 1.767135 6 Li px 5967 5968 Vector 16 Occ=0.000000D+00 E= 5.572839D-03 5969 MO Center= -2.0D+00, -4.8D-01, 3.6D-01, r^2= 4.4D+01 5970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5971 ----- ------------ --------------- ----- ------------ --------------- 5972 73 28.544356 5 Li s 102 -23.134229 6 Li s 5973 131 -6.404405 7 Li s 76 3.192839 5 Li pz 5974 75 -2.831871 5 Li py 105 2.843386 6 Li pz 5975 104 -2.502283 6 Li py 74 -2.042139 5 Li px 5976 134 1.797675 7 Li pz 17 1.448194 1 Li pz 5977 5978 Vector 17 Occ=0.000000D+00 E= 5.573964D-03 5979 MO Center= 6.6D-01, -9.0D-01, -1.8D+00, r^2= 4.4D+01 5980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5981 ----- ------------ --------------- ----- ------------ --------------- 5982 131 30.181540 7 Li s 102 -19.776186 6 Li s 5983 73 -9.210738 5 Li s 132 3.268855 7 Li px 5984 133 -2.880287 7 Li py 103 2.608690 6 Li px 5985 134 -2.379595 7 Li pz 104 -2.235350 6 Li py 5986 74 1.946242 5 Li px 15 1.285786 1 Li px 5987 5988 Vector 18 Occ=0.000000D+00 E= 1.052217D-02 5989 MO Center= -1.6D-03, -1.9D-03, -2.1D-03, r^2= 8.1D+01 5990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5991 ----- ------------ --------------- ----- ------------ --------------- 5992 15 0.722841 1 Li px 16 0.723210 1 Li py 5993 17 0.723441 1 Li pz 76 0.713458 5 Li pz 5994 104 0.712857 6 Li py 74 -0.708868 5 Li px 5995 75 -0.708498 5 Li py 103 -0.708411 6 Li px 5996 132 0.711658 7 Li px 105 -0.707854 6 Li pz 5997 5998 Vector 19 Occ=0.000000D+00 E= 1.646469D-02 5999 MO Center= -1.8D+00, -2.3D+00, -2.5D+00, r^2= 7.9D+01 6000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6001 ----- ------------ --------------- ----- ------------ --------------- 6002 14 91.257016 1 Li s 73 -38.966222 5 Li s 6003 102 -34.690714 6 Li s 131 -17.597963 7 Li s 6004 15 10.093668 1 Li px 16 9.536522 1 Li py 6005 17 9.398143 1 Li pz 74 5.713377 5 Li px 6006 103 5.357828 6 Li px 75 5.142763 5 Li py 6007 6008 Vector 20 Occ=0.000000D+00 E= 1.646754D-02 6009 MO Center= 3.4D+00, 1.9D-02, -3.4D-02, r^2= 8.2D+01 6010 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6011 ----- ------------ --------------- ----- ------------ --------------- 6012 73 75.396669 5 Li s 102 -74.809214 6 Li s 6013 76 8.970319 5 Li pz 105 8.869526 6 Li pz 6014 75 -8.693550 5 Li py 104 -8.695437 6 Li py 6015 74 -6.326460 5 Li px 103 6.237950 6 Li px 6016 131 -3.644672 7 Li s 14 3.057414 1 Li s 6017 6018 Vector 21 Occ=0.000000D+00 E= 1.646980D-02 6019 MO Center= -1.7D+00, 2.3D+00, 2.6D+00, r^2= 7.9D+01 6020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6021 ----- ------------ --------------- ----- ------------ --------------- 6022 131 90.269089 7 Li s 102 -40.988021 6 Li s 6023 73 -35.771716 5 Li s 14 -13.509950 1 Li s 6024 132 10.163156 7 Li px 133 -9.369282 7 Li py 6025 134 -9.191120 7 Li pz 103 5.991840 6 Li px 6026 74 5.548741 5 Li px 104 -5.269303 6 Li py 6027 6028 Vector 22 Occ=0.000000D+00 E= 2.823639D-02 6029 MO Center= -1.6D-03, -1.1D-03, -2.0D-04, r^2= 7.4D+01 6030 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6031 ----- ------------ --------------- ----- ------------ --------------- 6032 105 -1.216409 6 Li pz 134 -1.213435 7 Li pz 6033 17 1.199336 1 Li pz 76 1.175906 5 Li pz 6034 75 0.781282 5 Li py 133 0.766069 7 Li py 6035 16 -0.752313 1 Li py 104 -0.744128 6 Li py 6036 74 0.457846 5 Li px 103 0.439640 6 Li px 6037 6038 Vector 23 Occ=0.000000D+00 E= 2.823640D-02 6039 MO Center= -2.9D-04, -6.1D-04, -1.4D-03, r^2= 7.4D+01 6040 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6041 ----- ------------ --------------- ----- ------------ --------------- 6042 74 -1.139802 5 Li px 103 -1.143196 6 Li px 6043 15 1.129472 1 Li px 132 1.119091 7 Li px 6044 133 0.956999 7 Li py 16 -0.946616 1 Li py 6045 75 0.951059 5 Li py 104 -0.936428 6 Li py 6046 11 -0.358568 1 Li px 128 -0.360023 7 Li px 6047 6048 Vector 24 Occ=0.000000D+00 E= 2.910151D-02 6049 MO Center= 3.4D-01, 3.3D-01, -2.4D-02, r^2= 8.4D+01 6050 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6051 ----- ------------ --------------- ----- ------------ --------------- 6052 73 12.258240 5 Li s 76 9.769901 5 Li pz 6053 17 -8.069130 1 Li pz 102 -6.930754 6 Li s 6054 104 -5.750062 6 Li py 131 -4.731569 7 Li s 6055 16 4.652624 1 Li py 133 -4.463938 7 Li py 6056 132 -4.035887 7 Li px 103 -3.940428 6 Li px 6057 6058 Vector 25 Occ=0.000000D+00 E= 2.910305D-02 6059 MO Center= -6.4D-02, 6.9D-02, 5.5D-01, r^2= 8.4D+01 6060 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6061 ----- ------------ --------------- ----- ------------ --------------- 6062 131 -9.799838 7 Li s 102 9.138245 6 Li s 6063 132 -8.856821 7 Li px 104 7.820997 6 Li py 6064 15 7.329298 1 Li px 16 -6.587569 1 Li py 6065 105 5.157743 6 Li pz 134 -5.061446 7 Li pz 6066 75 2.439516 5 Li py 74 -1.775975 5 Li px 6067 6068 Vector 26 Occ=0.000000D+00 E= 2.911050D-02 6069 MO Center= 3.2D-01, 2.9D-01, 2.5D-01, r^2= 8.4D+01 6070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6071 ----- ------------ --------------- ----- ------------ --------------- 6072 74 7.497182 5 Li px 103 -7.502832 6 Li px 6073 75 -7.093381 5 Li py 133 7.113974 7 Li py 6074 105 6.443279 6 Li pz 134 -6.447215 7 Li pz 6075 16 1.052761 1 Li py 104 -1.032322 6 Li py 6076 15 -0.652160 1 Li px 132 0.646625 7 Li px 6077 6078 Vector 27 Occ=0.000000D+00 E= 2.963481D-02 6079 MO Center= 1.1D+00, 1.1D+00, 1.1D+00, r^2= 7.1D+01 6080 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6081 ----- ------------ --------------- ----- ------------ --------------- 6082 14 105.428298 1 Li s 73 -36.958600 5 Li s 6083 102 -35.713257 6 Li s 131 -32.746748 7 Li s 6084 15 9.487283 1 Li px 16 9.244759 1 Li py 6085 17 9.138327 1 Li pz 74 5.355180 5 Li px 6086 75 5.262126 5 Li py 103 5.245318 6 Li px 6087 6088 Vector 28 Occ=0.000000D+00 E= 2.968057D-02 6089 MO Center= -1.9D+00, -4.5D-01, -3.2D-01, r^2= 7.1D+01 6090 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6091 ----- ------------ --------------- ----- ------------ --------------- 6092 73 86.837750 5 Li s 102 -83.591413 6 Li s 6093 75 -9.133984 5 Li py 105 9.084894 6 Li pz 6094 76 8.035719 5 Li pz 104 -7.698142 6 Li py 6095 74 -5.765426 5 Li px 103 5.290828 6 Li px 6096 17 4.789536 1 Li pz 16 -4.386525 1 Li py 6097 6098 Vector 29 Occ=0.000000D+00 E= 2.968455D-02 6099 MO Center= 2.3D-01, -1.3D+00, -1.5D+00, r^2= 7.1D+01 6100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6101 ----- ------------ --------------- ----- ------------ --------------- 6102 131 99.297646 7 Li s 102 -51.764568 6 Li s 6103 73 -44.934741 5 Li s 132 9.129656 7 Li px 6104 133 -8.630054 7 Li py 134 -8.459486 7 Li pz 6105 103 7.203599 6 Li px 74 6.925151 5 Li px 6106 15 4.999584 1 Li px 104 -4.951632 6 Li py 6107 6108 Vector 30 Occ=0.000000D+00 E= 3.127496D-02 6109 MO Center= 8.5D-03, 1.1D-02, 1.3D-02, r^2= 5.3D+01 6110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6111 ----- ------------ --------------- ----- ------------ --------------- 6112 105 1.222599 6 Li pz 133 1.225531 7 Li py 6113 134 1.228575 7 Li pz 74 1.211158 5 Li px 6114 75 1.215467 5 Li py 103 1.215284 6 Li px 6115 132 -1.191023 7 Li px 104 -1.181302 6 Li py 6116 76 -1.174488 5 Li pz 15 -1.138567 1 Li px 6117 6118 Vector 31 Occ=0.000000D+00 E= 5.272441D-02 6119 MO Center= -5.0D-01, -5.5D-01, -6.0D-01, r^2= 6.5D+01 6120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6121 ----- ------------ --------------- ----- ------------ --------------- 6122 14 145.860687 1 Li s 73 -57.553309 5 Li s 6123 102 -48.967975 6 Li s 131 -39.339009 7 Li s 6124 15 14.831960 1 Li px 16 14.518259 1 Li py 6125 17 14.238189 1 Li pz 10 11.228732 1 Li s 6126 74 7.933690 5 Li px 75 7.623977 5 Li py 6127 6128 Vector 32 Occ=0.000000D+00 E= 5.278099D-02 6129 MO Center= 7.8D-01, 1.4D-01, -1.2D-01, r^2= 6.5D+01 6130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6131 ----- ------------ --------------- ----- ------------ --------------- 6132 73 127.163749 5 Li s 102 -108.114997 6 Li s 6133 131 -25.930138 7 Li s 76 14.249406 5 Li pz 6134 75 -13.201515 5 Li py 105 12.771870 6 Li pz 6135 104 -11.704484 6 Li py 74 -10.548174 5 Li px 6136 69 9.800330 5 Li s 98 -8.328972 6 Li s 6137 6138 Vector 33 Occ=0.000000D+00 E= 5.279542D-02 6139 MO Center= -3.0D-01, 4.0D-01, 7.1D-01, r^2= 6.5D+01 6140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6141 ----- ------------ --------------- ----- ------------ --------------- 6142 131 138.632996 7 Li s 102 -85.708286 6 Li s 6143 73 -44.129269 5 Li s 132 15.008414 7 Li px 6144 133 -13.878462 7 Li py 134 -12.539966 7 Li pz 6145 103 10.882939 6 Li px 127 10.677152 7 Li s 6146 104 -9.737544 6 Li py 14 -8.795605 1 Li s 6147 6148 Vector 34 Occ=0.000000D+00 E= 5.826109D-02 6149 MO Center= 1.7D-01, -2.2D-01, -3.7D-01, r^2= 3.7D+01 6150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6151 ----- ------------ --------------- ----- ------------ --------------- 6152 17 4.927644 1 Li pz 76 -4.820503 5 Li pz 6153 16 -4.105362 1 Li py 104 4.023758 6 Li py 6154 74 -3.353464 5 Li px 103 3.334314 6 Li px 6155 13 -2.763027 1 Li pz 72 2.776728 5 Li pz 6156 12 2.306270 1 Li py 100 -2.315503 6 Li py 6157 6158 Vector 35 Occ=0.000000D+00 E= 5.826114D-02 6159 MO Center= -4.1D-01, -5.3D-02, 5.0D-02, r^2= 3.7D+01 6160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6161 ----- ------------ --------------- ----- ------------ --------------- 6162 15 5.216659 1 Li px 132 -5.120538 7 Li px 6163 16 -3.294507 1 Li py 104 3.236970 6 Li py 6164 11 -2.931957 1 Li px 128 2.939585 7 Li px 6165 133 -2.718768 7 Li py 75 2.661169 5 Li py 6166 134 -2.602949 7 Li pz 105 2.563389 6 Li pz 6167 6168 Vector 36 Occ=0.000000D+00 E= 5.826160D-02 6169 MO Center= 2.6D-01, 2.8D-01, 3.3D-01, r^2= 3.7D+01 6170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6171 ----- ------------ --------------- ----- ------------ --------------- 6172 105 4.554804 6 Li pz 134 -4.546348 7 Li pz 6173 75 -4.263419 5 Li py 133 4.245027 7 Li py 6174 74 4.040161 5 Li px 103 -4.029850 6 Li px 6175 101 -2.568166 6 Li pz 130 2.569613 7 Li pz 6176 71 2.404407 5 Li py 129 -2.407381 7 Li py 6177 6178 Vector 37 Occ=0.000000D+00 E= 6.392784D-02 6179 MO Center= -3.0D-01, 2.8D-01, 3.5D-01, r^2= 2.6D+01 6180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6181 ----- ------------ --------------- ----- ------------ --------------- 6182 127 25.790619 7 Li s 98 -10.608025 6 Li s 6183 10 -8.381925 1 Li s 69 -6.800511 5 Li s 6184 53 5.586482 4 H s 129 -5.213669 7 Li py 6185 128 5.175883 7 Li px 130 -5.111146 7 Li pz 6186 100 -2.449090 6 Li py 99 2.402351 6 Li px 6187 6188 Vector 38 Occ=0.000000D+00 E= 6.392925D-02 6189 MO Center= 1.1D-01, -4.2D-01, 7.6D-02, r^2= 2.6D+01 6190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6191 ----- ------------ --------------- ----- ------------ --------------- 6192 98 22.719678 6 Li s 10 -18.388949 1 Li s 6193 69 -6.100824 5 Li s 43 4.919889 3 H s 6194 101 -4.802125 6 Li pz 99 -4.590560 6 Li px 6195 100 4.262485 6 Li py 13 -4.010788 1 Li pz 6196 150 -3.980509 8 H s 11 -3.799904 1 Li px 6197 6198 Vector 39 Occ=0.000000D+00 E= 6.392965D-02 6199 MO Center= 1.9D-01, 1.5D-01, -4.2D-01, r^2= 2.6D+01 6200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6201 ----- ------------ --------------- ----- ------------ --------------- 6202 69 24.232864 5 Li s 10 -16.219032 1 Li s 6203 98 -6.476268 6 Li s 33 5.247400 2 H s 6204 71 -5.029695 5 Li py 70 -4.897100 5 Li px 6205 72 4.638085 5 Li pz 12 -3.566589 1 Li py 6206 150 -3.510938 8 H s 11 -3.434238 1 Li px 6207 6208 Vector 40 Occ=0.000000D+00 E= 7.260759D-02 6209 MO Center= -8.1D-04, -1.1D-03, -1.3D-03, r^2= 3.2D+01 6210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6211 ----- ------------ --------------- ----- ------------ --------------- 6212 33 2.481830 2 H s 43 2.481212 3 H s 6213 53 2.480856 4 H s 150 2.480314 8 H s 6214 10 -1.916862 1 Li s 69 -1.914878 5 Li s 6215 98 -1.916773 6 Li s 127 -1.918504 7 Li s 6216 11 -1.540725 1 Li px 12 -1.540741 1 Li py 6217 6218 Vector 41 Occ=0.000000D+00 E= 9.530637D-02 6219 MO Center= -6.4D-05, -1.2D-04, 1.7D-04, r^2= 2.3D+01 6220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6221 ----- ------------ --------------- ----- ------------ --------------- 6222 13 0.914439 1 Li pz 72 0.914591 5 Li pz 6223 101 -0.914506 6 Li pz 130 -0.914522 7 Li pz 6224 17 -0.564065 1 Li pz 76 -0.563544 5 Li pz 6225 12 -0.560580 1 Li py 71 0.560155 5 Li py 6226 100 -0.560346 6 Li py 105 0.561984 6 Li pz 6227 6228 Vector 42 Occ=0.000000D+00 E= 9.530637D-02 6229 MO Center= 4.6D-05, 1.9D-04, 7.9D-06, r^2= 2.3D+01 6230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6231 ----- ------------ --------------- ----- ------------ --------------- 6232 11 0.851700 1 Li px 70 -0.851408 5 Li px 6233 99 -0.851442 6 Li px 128 0.851411 7 Li px 6234 12 -0.732464 1 Li py 71 0.732466 5 Li py 6235 100 -0.732485 6 Li py 129 0.732560 7 Li py 6236 15 -0.523927 1 Li px 74 0.523896 5 Li px 6237 6238 Vector 43 Occ=0.000000D+00 E= 9.755541D-02 6239 MO Center= -8.1D-03, -1.1D-02, -1.3D-02, r^2= 3.8D+01 6240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6241 ----- ------------ --------------- ----- ------------ --------------- 6242 33 5.440732 2 H s 43 5.438011 3 H s 6243 150 5.464166 8 H s 53 5.434046 4 H s 6244 10 -1.746490 1 Li s 69 -1.728435 5 Li s 6245 98 -1.725273 6 Li s 127 -1.722170 7 Li s 6246 11 -1.623551 1 Li px 12 -1.624903 1 Li py 6247 6248 Vector 44 Occ=0.000000D+00 E= 9.919490D-02 6249 MO Center= -8.7D-01, -9.3D-01, -9.9D-01, r^2= 3.6D+01 6250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6251 ----- ------------ --------------- ----- ------------ --------------- 6252 14 111.134199 1 Li s 73 -41.433973 5 Li s 6253 102 -37.547825 6 Li s 131 -32.172663 7 Li s 6254 15 10.339149 1 Li px 16 10.136551 1 Li py 6255 17 9.990315 1 Li pz 74 5.720377 5 Li px 6256 75 5.519451 5 Li py 103 5.461655 6 Li px 6257 6258 Vector 45 Occ=0.000000D+00 E= 9.924111D-02 6259 MO Center= 1.4D+00, 2.6D-01, -2.0D-01, r^2= 3.7D+01 6260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6261 ----- ------------ --------------- ----- ------------ --------------- 6262 73 97.361284 5 Li s 102 -82.154294 6 Li s 6263 131 -18.420137 7 Li s 76 10.229849 5 Li pz 6264 75 -9.433857 5 Li py 105 9.233215 6 Li pz 6265 104 -8.412459 6 Li py 74 -7.046543 5 Li px 6266 134 4.990889 7 Li pz 103 4.897995 6 Li px 6267 6268 Vector 46 Occ=0.000000D+00 E= 9.924863D-02 6269 MO Center= -4.8D-01, 6.8D-01, 1.2D+00, r^2= 3.7D+01 6270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6271 ----- ------------ --------------- ----- ------------ --------------- 6272 131 105.184880 7 Li s 102 -65.361845 6 Li s 6273 73 -35.098162 5 Li s 132 10.749068 7 Li px 6274 133 -9.623870 7 Li py 134 -8.492165 7 Li pz 6275 103 8.107734 6 Li px 104 -6.963788 6 Li py 6276 74 6.095714 5 Li px 14 -4.720627 1 Li s 6277 6278 Vector 47 Occ=0.000000D+00 E= 1.169916D-01 6279 MO Center= -3.6D-05, -3.5D-04, -7.0D-04, r^2= 2.7D+01 6280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6281 ----- ------------ --------------- ----- ------------ --------------- 6282 33 10.896002 2 H s 43 10.894844 3 H s 6283 53 10.894792 4 H s 150 10.892598 8 H s 6284 10 -9.315840 1 Li s 69 -9.329432 5 Li s 6285 98 -9.321763 6 Li s 127 -9.320252 7 Li s 6286 11 -2.737383 1 Li px 12 -2.737369 1 Li py 6287 6288 Vector 48 Occ=0.000000D+00 E= 1.242227D-01 6289 MO Center= 2.1D-01, 2.2D-01, 3.1D-01, r^2= 2.6D+01 6290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6291 ----- ------------ --------------- ----- ------------ --------------- 6292 10 36.622614 1 Li s 69 -17.869746 5 Li s 6293 98 -10.039154 6 Li s 127 -8.707269 7 Li s 6294 14 7.934356 1 Li s 11 6.360701 1 Li px 6295 12 6.229397 1 Li py 150 -5.739116 8 H s 6296 13 5.458719 1 Li pz 70 4.509547 5 Li px 6297 6298 Vector 49 Occ=0.000000D+00 E= 1.242424D-01 6299 MO Center= -2.8D-01, -1.4D-01, 6.4D-02, r^2= 2.7D+01 6300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6301 ----- ------------ --------------- ----- ------------ --------------- 6302 69 32.243127 5 Li s 98 -23.485425 6 Li s 6303 127 -14.588567 7 Li s 73 7.164351 5 Li s 6304 72 6.928232 5 Li pz 101 6.065273 6 Li pz 6305 10 5.825284 1 Li s 102 -5.208505 6 Li s 6306 130 5.186646 7 Li pz 33 -5.051037 2 H s 6307 6308 Vector 50 Occ=0.000000D+00 E= 1.242513D-01 6309 MO Center= 7.2D-02, -7.9D-02, -3.7D-01, r^2= 2.6D+01 6310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6311 ----- ------------ --------------- ----- ------------ --------------- 6312 127 33.015134 7 Li s 98 -26.947269 6 Li s 6313 131 7.391418 7 Li s 128 6.342960 7 Li px 6314 129 -6.077405 7 Li py 102 -6.014256 6 Li s 6315 99 5.744176 6 Li px 100 -5.476911 6 Li py 6316 53 -5.174273 4 H s 69 -4.387482 5 Li s 6317 6318 Vector 51 Occ=0.000000D+00 E= 1.619127D-01 6319 MO Center= 8.6D-02, -1.1D-01, -3.5D-01, r^2= 2.2D+01 6320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6321 ----- ------------ --------------- ----- ------------ --------------- 6322 13 3.443271 1 Li pz 72 -3.446364 5 Li pz 6323 17 -2.950178 1 Li pz 76 2.945063 5 Li pz 6324 12 -2.376418 1 Li py 100 2.378762 6 Li py 6325 9 -2.297371 1 Li pz 68 2.294847 5 Li pz 6326 16 2.036232 1 Li py 104 -2.032740 6 Li py 6327 6328 Vector 52 Occ=0.000000D+00 E= 1.619128D-01 6329 MO Center= -3.2D-01, -1.3D-01, 8.5D-02, r^2= 2.2D+01 6330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6331 ----- ------------ --------------- ----- ------------ --------------- 6332 11 3.359019 1 Li px 128 -3.362682 7 Li px 6333 15 -2.878234 1 Li px 132 2.873897 7 Li px 6334 12 -2.599724 1 Li py 100 2.601903 6 Li py 6335 7 -2.241516 1 Li px 124 2.238952 7 Li px 6336 16 2.227252 1 Li py 104 -2.223948 6 Li py 6337 6338 Vector 53 Occ=0.000000D+00 E= 1.619130D-01 6339 MO Center= 2.3D-01, 2.4D-01, 2.6D-01, r^2= 2.2D+01 6340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6341 ----- ------------ --------------- ----- ------------ --------------- 6342 101 2.971952 6 Li pz 130 -2.972121 7 Li pz 6343 71 -2.858262 5 Li py 129 2.858696 7 Li py 6344 70 2.798196 5 Li px 99 -2.798472 6 Li px 6345 105 -2.545489 6 Li pz 134 2.545188 7 Li pz 6346 75 2.447944 5 Li py 133 -2.447214 7 Li py 6347 6348 Vector 54 Occ=0.000000D+00 E= 1.714822D-01 6349 MO Center= -5.5D-02, -6.0D-02, -6.3D-02, r^2= 1.9D+01 6350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6351 ----- ------------ --------------- ----- ------------ --------------- 6352 14 38.285201 1 Li s 73 -14.230516 5 Li s 6353 102 -13.129305 6 Li s 131 -10.925558 7 Li s 6354 150 -6.161902 8 H s 10 -5.651353 1 Li s 6355 15 4.040651 1 Li px 16 3.978452 1 Li py 6356 17 3.947325 1 Li pz 149 2.479484 8 H s 6357 6358 Vector 55 Occ=0.000000D+00 E= 1.714922D-01 6359 MO Center= 8.8D-02, 1.3D-02, -1.0D-02, r^2= 1.9D+01 6360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6361 ----- ------------ --------------- ----- ------------ --------------- 6362 73 33.101408 5 Li s 102 -29.063345 6 Li s 6363 33 -5.321640 2 H s 131 -4.960746 7 Li s 6364 69 -4.879756 5 Li s 43 4.672349 3 H s 6365 98 4.283921 6 Li s 76 3.784092 5 Li pz 6366 75 -3.621049 5 Li py 105 3.442361 6 Li pz 6367 6368 Vector 56 Occ=0.000000D+00 E= 1.714940D-01 6369 MO Center= -3.2D-02, 4.8D-02, 7.4D-02, r^2= 1.9D+01 6370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6371 ----- ------------ --------------- ----- ------------ --------------- 6372 131 36.480751 7 Li s 102 -21.380537 6 Li s 6373 73 -13.252236 5 Li s 53 -5.863527 4 H s 6374 127 -5.374888 7 Li s 132 4.090021 7 Li px 6375 133 -3.770186 7 Li py 134 -3.540838 7 Li pz 6376 43 3.436550 3 H s 98 3.149472 6 Li s 6377 6378 Vector 57 Occ=0.000000D+00 E= 1.881403D-01 6379 MO Center= -7.7D-05, -1.3D-04, -1.8D-04, r^2= 1.4D+01 6380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6381 ----- ------------ --------------- ----- ------------ --------------- 6382 33 10.185232 2 H s 43 10.185448 3 H s 6383 53 10.185695 4 H s 150 10.185375 8 H s 6384 10 -7.449265 1 Li s 69 -7.442324 5 Li s 6385 98 -7.442109 6 Li s 127 -7.441317 7 Li s 6386 11 -1.819960 1 Li px 12 -1.820181 1 Li py 6387 6388 Vector 58 Occ=0.000000D+00 E= 1.965008D-01 6389 MO Center= 7.2D-02, 7.9D-02, 1.1D-01, r^2= 1.9D+01 6390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6391 ----- ------------ --------------- ----- ------------ --------------- 6392 14 55.010143 1 Li s 73 -26.084660 5 Li s 6393 102 -16.116252 6 Li s 10 14.684895 1 Li s 6394 131 -12.809363 7 Li s 6 -7.521253 1 Li s 6395 69 -6.966543 5 Li s 15 5.436648 1 Li px 6396 16 5.328913 1 Li py 17 5.004703 1 Li pz 6397 6398 Vector 59 Occ=0.000000D+00 E= 1.965060D-01 6399 MO Center= -1.1D-01, -3.4D-02, 1.9D-02, r^2= 1.9D+01 6400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6401 ----- ------------ --------------- ----- ------------ --------------- 6402 73 48.049797 5 Li s 102 -38.603025 6 Li s 6403 131 -16.951784 7 Li s 69 12.817093 5 Li s 6404 98 -10.299508 6 Li s 14 7.504974 1 Li s 6405 65 -6.558180 5 Li s 76 5.352399 5 Li pz 6406 94 5.269633 6 Li s 105 4.657558 6 Li pz 6407 6408 Vector 60 Occ=0.000000D+00 E= 1.965084D-01 6409 MO Center= 3.9D-02, -4.5D-02, -1.2D-01, r^2= 1.9D+01 6410 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6411 ----- ------------ --------------- ----- ------------ --------------- 6412 131 51.539929 7 Li s 102 -36.832702 6 Li s 6413 127 13.745752 7 Li s 73 -10.803142 5 Li s 6414 98 -9.824179 6 Li s 123 -7.032529 7 Li s 6415 132 5.353667 7 Li px 133 -5.133285 7 Li py 6416 94 5.026138 6 Li s 103 4.269317 6 Li px 6417 6418 Vector 61 Occ=0.000000D+00 E= 2.892238D-01 6419 MO Center= -1.5D-04, -1.5D-04, -1.3D-04, r^2= 1.3D+01 6420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6421 ----- ------------ --------------- ----- ------------ --------------- 6422 33 3.724546 2 H s 43 3.724584 3 H s 6423 53 3.724615 4 H s 150 3.724446 8 H s 6424 10 -2.540616 1 Li s 69 -2.542621 5 Li s 6425 98 -2.542866 6 Li s 127 -2.543148 7 Li s 6426 32 -1.931125 2 H s 42 -1.931097 3 H s 6427 6428 Vector 62 Occ=0.000000D+00 E= 2.931347D-01 6429 MO Center= 5.0D-06, 2.8D-06, -1.2D-05, r^2= 1.1D+01 6430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6431 ----- ------------ --------------- ----- ------------ --------------- 6432 28 0.838626 1 Li dyz 87 -0.838752 5 Li dyz 6433 116 -0.838688 6 Li dyz 145 0.838799 7 Li dyz 6434 26 -0.724712 1 Li dxz 85 0.724810 5 Li dxz 6435 114 -0.724775 6 Li dxz 143 0.724693 7 Li dxz 6436 7 0.547240 1 Li px 66 -0.547116 5 Li px 6437 6438 Vector 63 Occ=0.000000D+00 E= 2.931347D-01 6439 MO Center= -1.0D-05, -5.1D-06, 1.0D-05, r^2= 1.1D+01 6440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6441 ----- ------------ --------------- ----- ------------ --------------- 6442 25 0.902627 1 Li dxy 84 0.902692 5 Li dxy 6443 113 -0.902669 6 Li dxy 142 -0.902678 7 Li dxy 6444 9 0.589083 1 Li pz 68 0.589124 5 Li pz 6445 97 -0.588705 6 Li pz 126 -0.588732 7 Li pz 6446 26 -0.549984 1 Li dxz 85 0.549974 5 Li dxz 6447 6448 Vector 64 Occ=0.000000D+00 E= 3.028492D-01 6449 MO Center= 1.1D-01, -1.5D-01, -4.2D-01, r^2= 9.2D+00 6450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6451 ----- ------------ --------------- ----- ------------ --------------- 6452 29 1.058293 1 Li dzz 88 -1.058191 5 Li dzz 6453 27 -0.757214 1 Li dyy 115 0.757186 6 Li dyy 6454 83 0.621359 5 Li dxx 112 -0.621365 6 Li dxx 6455 25 0.615377 1 Li dxy 84 -0.615428 5 Li dxy 6456 9 0.461668 1 Li pz 68 -0.460937 5 Li pz 6457 6458 Vector 65 Occ=0.000000D+00 E= 3.028492D-01 6459 MO Center= -4.1D-01, -1.6D-01, 1.2D-01, r^2= 9.2D+00 6460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6461 ----- ------------ --------------- ----- ------------ --------------- 6462 24 1.048271 1 Li dxx 141 -1.048098 7 Li dxx 6463 27 -0.785053 1 Li dyy 115 0.784903 6 Li dyy 6464 117 -0.619860 6 Li dzz 146 0.619932 7 Li dzz 6465 28 0.609348 1 Li dyz 145 -0.609417 7 Li dyz 6466 7 0.457144 1 Li px 26 -0.456385 1 Li dxz 6467 6468 Vector 66 Occ=0.000000D+00 E= 3.028492D-01 6469 MO Center= 2.9D-01, 3.1D-01, 3.0D-01, r^2= 9.2D+00 6470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6471 ----- ------------ --------------- ----- ------------ --------------- 6472 86 -0.902843 5 Li dyy 144 0.902978 7 Li dyy 6473 117 0.887059 6 Li dzz 146 -0.887110 7 Li dzz 6474 83 0.881085 5 Li dxx 112 -0.881166 6 Li dxx 6475 85 0.525115 5 Li dxz 143 -0.525097 7 Li dxz 6476 113 -0.515709 6 Li dxy 142 0.515703 7 Li dxy 6477 6478 Vector 67 Occ=0.000000D+00 E= 3.063898D-01 6479 MO Center= -4.1D-01, -4.6D-01, -9.6D-01, r^2= 1.7D+01 6480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6481 ----- ------------ --------------- ----- ------------ --------------- 6482 14 51.438508 1 Li s 73 -32.459628 5 Li s 6483 6 -13.032379 1 Li s 102 -11.690538 6 Li s 6484 65 8.220306 5 Li s 131 -7.288595 7 Li s 6485 7 -6.828931 1 Li px 8 -6.662617 1 Li py 6486 9 -5.877781 1 Li pz 15 5.031576 1 Li px 6487 6488 Vector 68 Occ=0.000000D+00 E= 3.063953D-01 6489 MO Center= 8.4D-01, -1.2D-02, 5.7D-03, r^2= 1.8D+01 6490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6491 ----- ------------ --------------- ----- ------------ --------------- 6492 102 -41.897196 6 Li s 73 41.527720 5 Li s 6493 14 14.621840 1 Li s 131 -14.252427 7 Li s 6494 94 10.605283 6 Li s 65 -10.509275 5 Li s 6495 97 -6.320207 6 Li pz 68 -6.281244 5 Li pz 6496 96 5.228111 6 Li py 67 5.191067 5 Li py 6497 6498 Vector 69 Occ=0.000000D+00 E= 3.064010D-01 6499 MO Center= -4.2D-01, 4.7D-01, 9.6D-01, r^2= 1.7D+01 6500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6501 ----- ------------ --------------- ----- ------------ --------------- 6502 131 51.640434 7 Li s 102 -32.101051 6 Li s 6503 123 -13.069019 7 Li s 73 -12.005735 5 Li s 6504 94 8.123210 6 Li s 14 -7.533609 1 Li s 6505 124 -6.838950 7 Li px 125 6.671926 7 Li py 6506 126 5.912823 7 Li pz 132 5.043122 7 Li px 6507 6508 Vector 70 Occ=0.000000D+00 E= 3.582351D-01 6509 MO Center= -1.7D-01, -1.0D-01, 6.5D-02, r^2= 9.9D+00 6510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6511 ----- ------------ --------------- ----- ------------ --------------- 6512 69 15.787339 5 Li s 98 -9.779074 6 Li s 6513 127 -5.819185 7 Li s 65 3.952795 5 Li s 6514 33 -3.286552 2 H s 32 3.168914 2 H s 6515 72 2.882885 5 Li pz 68 2.718163 5 Li pz 6516 67 -2.605007 5 Li py 66 -2.542984 5 Li px 6517 6518 Vector 71 Occ=0.000000D+00 E= 3.582355D-01 6519 MO Center= 3.0D-02, -3.6D-02, -2.0D-01, r^2= 9.9D+00 6520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6521 ----- ------------ --------------- ----- ------------ --------------- 6522 127 14.731232 7 Li s 98 -12.506847 6 Li s 6523 123 3.688435 7 Li s 94 -3.131541 6 Li s 6524 53 -3.066731 4 H s 52 2.957279 4 H s 6525 128 2.716638 7 Li px 43 2.603622 3 H s 6526 124 2.538734 7 Li px 99 2.523845 6 Li px 6527 6528 Vector 72 Occ=0.000000D+00 E= 3.582461D-01 6529 MO Center= 1.4D-01, 1.4D-01, 1.3D-01, r^2= 9.9D+00 6530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6531 ----- ------------ --------------- ----- ------------ --------------- 6532 10 16.856296 1 Li s 127 -5.764983 7 Li s 6533 98 -5.660915 6 Li s 69 -5.428932 5 Li s 6534 6 4.220151 1 Li s 150 -3.509054 8 H s 6535 149 3.382257 8 H s 7 2.794848 1 Li px 6536 8 2.798542 1 Li py 9 2.804163 1 Li pz 6537 6538 Vector 73 Occ=0.000000D+00 E= 3.628169D-01 6539 MO Center= 9.4D-02, -1.0D-01, -4.3D-01, r^2= 1.5D+01 6540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6541 ----- ------------ --------------- ----- ------------ --------------- 6542 9 5.597959 1 Li pz 68 -5.592655 5 Li pz 6543 8 -3.580575 1 Li py 96 3.576103 6 Li py 6544 66 -3.300304 5 Li px 95 3.297436 6 Li px 6545 13 -3.013196 1 Li pz 72 3.025563 5 Li pz 6546 25 -2.756879 1 Li dxy 84 2.760413 5 Li dxy 6547 6548 Vector 74 Occ=0.000000D+00 E= 3.628172D-01 6549 MO Center= -3.4D-01, -1.6D-01, 7.7D-02, r^2= 1.5D+01 6550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6551 ----- ------------ --------------- ----- ------------ --------------- 6552 7 5.266169 1 Li px 124 -5.261283 7 Li px 6553 8 -4.330859 1 Li py 96 4.328123 6 Li py 6554 11 -2.832804 1 Li px 128 2.844440 7 Li px 6555 67 2.734150 5 Li py 125 -2.736537 7 Li py 6556 28 -2.591719 1 Li dyz 145 2.594985 7 Li dyz 6557 6558 Vector 75 Occ=0.000000D+00 E= 3.628180D-01 6559 MO Center= 2.4D-01, 2.6D-01, 3.6D-01, r^2= 1.5D+01 6560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6561 ----- ------------ --------------- ----- ------------ --------------- 6562 97 5.076397 6 Li pz 126 -5.075218 7 Li pz 6563 67 -4.412481 5 Li py 125 4.409581 7 Li py 6564 66 4.258233 5 Li px 95 -4.256359 6 Li px 6565 101 -2.731861 6 Li pz 130 2.733772 7 Li pz 6566 113 -2.496687 6 Li dxy 142 2.497249 7 Li dxy 6567 6568 Vector 76 Occ=0.000000D+00 E= 3.688996D-01 6569 MO Center= -6.8D-05, -3.7D-05, 6.6D-05, r^2= 1.0D+01 6570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6571 ----- ------------ --------------- ----- ------------ --------------- 6572 29 1.106640 1 Li dzz 88 1.107157 5 Li dzz 6573 117 1.106948 6 Li dzz 146 1.106976 7 Li dzz 6574 27 -0.682720 1 Li dyy 86 -0.682984 5 Li dyy 6575 115 -0.683029 6 Li dyy 144 -0.682851 7 Li dyy 6576 24 -0.423931 1 Li dxx 83 -0.424175 5 Li dxx 6577 6578 Vector 77 Occ=0.000000D+00 E= 3.688997D-01 6579 MO Center= -5.9D-06, -3.6D-05, -1.4D-04, r^2= 1.0D+01 6580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6581 ----- ------------ --------------- ----- ------------ --------------- 6582 24 1.033089 1 Li dxx 83 1.033267 5 Li dxx 6583 112 1.033468 6 Li dxx 141 1.033603 7 Li dxx 6584 27 -0.883666 1 Li dyy 86 -0.883769 5 Li dyy 6585 115 -0.884122 6 Li dyy 144 -0.884054 7 Li dyy 6586 124 0.370037 7 Li px 7 0.368020 1 Li px 6587 6588 Vector 78 Occ=0.000000D+00 E= 3.922193D-01 6589 MO Center= 2.7D-01, 2.8D-01, 3.0D-01, r^2= 1.1D+01 6590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6591 ----- ------------ --------------- ----- ------------ --------------- 6592 14 13.522048 1 Li s 149 7.158681 8 H s 6593 73 -5.055116 5 Li s 102 -4.422056 6 Li s 6594 131 -4.044899 7 Li s 32 -2.676284 2 H s 6595 42 -2.341018 3 H s 10 2.209597 1 Li s 6596 52 -2.141359 4 H s 124 -1.747537 7 Li px 6597 6598 Vector 79 Occ=0.000000D+00 E= 3.922205D-01 6599 MO Center= -3.7D-01, -1.5D-01, 9.7D-02, r^2= 1.1D+01 6600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6601 ----- ------------ --------------- ----- ------------ --------------- 6602 73 12.247521 5 Li s 102 -8.931223 6 Li s 6603 32 6.478889 2 H s 42 -4.724815 3 H s 6604 131 -3.828579 7 Li s 52 -2.025238 4 H s 6605 69 1.999936 5 Li s 9 -1.931892 1 Li pz 6606 126 -1.700194 7 Li pz 125 1.568297 7 Li py 6607 6608 Vector 80 Occ=0.000000D+00 E= 3.922206D-01 6609 MO Center= 1.1D-01, -1.3D-01, -4.0D-01, r^2= 1.1D+01 6610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6611 ----- ------------ --------------- ----- ------------ --------------- 6612 131 12.349531 7 Li s 102 -9.174572 6 Li s 6613 52 6.532036 4 H s 42 -4.852963 3 H s 6614 73 -2.815747 5 Li s 127 2.015361 7 Li s 6615 7 -1.874329 1 Li px 67 1.668837 5 Li py 6616 66 -1.652397 5 Li px 98 -1.497397 6 Li s 6617 6618 Vector 81 Occ=0.000000D+00 E= 4.259660D-01 6619 MO Center= -3.9D-05, -3.7D-05, -3.5D-05, r^2= 1.4D+01 6620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6621 ----- ------------ --------------- ----- ------------ --------------- 6622 10 2.918235 1 Li s 69 2.917225 5 Li s 6623 98 2.917217 6 Li s 127 2.917200 7 Li s 6624 33 -2.136856 2 H s 43 -2.136861 3 H s 6625 53 -2.136866 4 H s 150 -2.136926 8 H s 6626 6 2.099626 1 Li s 65 2.099475 5 Li s 6627 6628 Vector 82 Occ=0.000000D+00 E= 4.584317D-01 6629 MO Center= -1.2D-01, -4.2D-02, 3.3D-02, r^2= 1.1D+01 6630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6631 ----- ------------ --------------- ----- ------------ --------------- 6632 73 18.787709 5 Li s 102 -13.707625 6 Li s 6633 69 4.971688 5 Li s 131 -4.500988 7 Li s 6634 32 3.855402 2 H s 98 -3.627256 6 Li s 6635 33 -3.078093 2 H s 42 -2.813000 3 H s 6636 65 -2.788092 5 Li s 43 2.245823 3 H s 6637 6638 Vector 83 Occ=0.000000D+00 E= 4.584322D-01 6639 MO Center= 2.8D-02, -4.2D-02, -1.1D-01, r^2= 1.1D+01 6640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6641 ----- ------------ --------------- ----- ------------ --------------- 6642 131 18.509820 7 Li s 102 -13.700587 6 Li s 6643 73 -5.539939 5 Li s 127 4.896998 7 Li s 6644 52 3.798087 4 H s 98 -3.625013 6 Li s 6645 53 -3.032291 4 H s 42 -2.811439 3 H s 6646 123 -2.746790 7 Li s 43 2.244595 3 H s 6647 6648 Vector 84 Occ=0.000000D+00 E= 4.584362D-01 6649 MO Center= 9.0D-02, 8.4D-02, 8.0D-02, r^2= 1.1D+01 6650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6651 ----- ------------ --------------- ----- ------------ --------------- 6652 14 20.503579 1 Li s 131 -7.636429 7 Li s 6653 102 -6.747142 6 Li s 73 -6.120040 5 Li s 6654 10 5.425676 1 Li s 149 4.207122 8 H s 6655 150 -3.358976 8 H s 6 -3.042062 1 Li s 6656 17 2.145399 1 Li pz 16 2.128893 1 Li py 6657 6658 Vector 85 Occ=0.000000D+00 E= 4.674831D-01 6659 MO Center= 8.1D-05, 6.7D-05, 3.0D-05, r^2= 9.5D+00 6660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6661 ----- ------------ --------------- ----- ------------ --------------- 6662 7 1.327628 1 Li px 66 -1.327973 5 Li px 6663 95 -1.327933 6 Li px 124 1.327795 7 Li px 6664 8 -1.140188 1 Li py 67 1.140462 5 Li py 6665 96 -1.140291 6 Li py 125 1.140378 7 Li py 6666 24 1.121091 1 Li dxx 83 1.121207 5 Li dxx 6667 6668 Vector 86 Occ=0.000000D+00 E= 4.674831D-01 6669 MO Center= 3.2D-05, 4.7D-05, 8.7D-05, r^2= 9.5D+00 6670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6671 ----- ------------ --------------- ----- ------------ --------------- 6672 9 1.424782 1 Li pz 68 1.424919 5 Li pz 6673 97 -1.425132 6 Li pz 126 -1.425143 7 Li pz 6674 29 1.203141 1 Li dzz 88 1.203105 5 Li dzz 6675 117 1.203277 6 Li dzz 146 1.203259 7 Li dzz 6676 8 -0.874739 1 Li py 67 0.874924 5 Li py 6677 6678 Vector 87 Occ=0.000000D+00 E= 4.994954D-01 6679 MO Center= 1.0D-01, 1.0D-01, -5.7D-02, r^2= 9.5D+00 6680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6681 ----- ------------ --------------- ----- ------------ --------------- 6682 69 9.876434 5 Li s 127 -4.671105 7 Li s 6683 98 -4.596762 6 Li s 73 -4.103104 5 Li s 6684 32 -3.734042 2 H s 33 3.701860 2 H s 6685 68 -2.482050 5 Li pz 83 -2.393867 5 Li dxx 6686 86 -2.394383 5 Li dyy 88 -2.366003 5 Li dzz 6687 6688 Vector 88 Occ=0.000000D+00 E= 4.994956D-01 6689 MO Center= -3.4D-04, 3.5D-04, 1.5D-01, r^2= 9.5D+00 6690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6691 ----- ------------ --------------- ----- ------------ --------------- 6692 98 8.382166 6 Li s 127 -8.401480 7 Li s 6693 102 -3.482608 6 Li s 131 3.490035 7 Li s 6694 42 -3.169138 3 H s 52 3.176441 4 H s 6695 43 3.141820 3 H s 53 -3.149038 4 H s 6696 95 2.124946 6 Li px 96 -2.131202 6 Li py 6697 6698 Vector 89 Occ=0.000000D+00 E= 4.994963D-01 6699 MO Center= -1.0D-01, -1.0D-01, -8.9D-02, r^2= 9.5D+00 6700 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6701 ----- ------------ --------------- ----- ------------ --------------- 6702 10 10.260238 1 Li s 14 -4.254607 1 Li s 6703 149 -3.878373 8 H s 150 3.845009 8 H s 6704 98 -3.775521 6 Li s 127 -3.638207 7 Li s 6705 69 -2.845851 5 Li s 9 -2.488181 1 Li pz 6706 24 -2.478914 1 Li dxx 27 -2.479854 1 Li dyy 6707 6708 Vector 90 Occ=0.000000D+00 E= 5.209981D-01 6709 MO Center= 5.7D-05, 5.3D-05, 5.4D-05, r^2= 1.1D+01 6710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6711 ----- ------------ --------------- ----- ------------ --------------- 6712 33 8.731354 2 H s 43 8.731363 3 H s 6713 53 8.731389 4 H s 150 8.731698 8 H s 6714 10 -6.124087 1 Li s 69 -6.124256 5 Li s 6715 98 -6.124293 6 Li s 127 -6.124267 7 Li s 6716 32 -3.911523 2 H s 42 -3.911564 3 H s 6717 6718 6719 center of mass 6720 -------------- 6721 x = 0.00000006 y = 0.00000002 z = -0.00000003 6722 6723 moments of inertia (a.u.) 6724 ------------------ 6725 187.944079940577 0.000024149532 0.000022230103 6726 0.000024149532 187.944078768524 0.000022289763 6727 0.000022230103 0.000022289763 187.944074366885 6728 6729 Multipole analysis of the density 6730 --------------------------------- 6731 6732 L x y z total alpha beta nuclear 6733 - - - - ----- ----- ---- ------- 6734 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 6735 6736 1 1 0 0 -0.000001 -0.000001 -0.000001 0.000001 6737 1 0 1 0 -0.000002 -0.000001 -0.000001 0.000000 6738 1 0 0 1 -0.000002 -0.000001 -0.000001 -0.000001 6739 6740 2 2 0 0 -15.755553 -32.352398 -32.352398 48.949243 6741 2 1 1 0 -0.000009 0.000001 0.000001 -0.000012 6742 2 1 0 1 -0.000007 0.000002 0.000002 -0.000011 6743 2 0 2 0 -15.755553 -32.352397 -32.352397 48.949242 6744 2 0 1 1 -0.000005 0.000004 0.000004 -0.000012 6745 2 0 0 2 -15.755551 -32.352397 -32.352397 48.949243 6746 6747 Line search: 6748 step= 1.00 grad=-4.3D-04 hess= 1.9D-06 energy= -32.157149 mode=restrict 6749 new step= 4.00 predicted energy= -32.158396 6750 6751 -------- 6752 Step 3 6753 -------- 6754 6755 6756 Geometry "geometry" -> "geometry" 6757 --------------------------------- 6758 6759 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6760 6761 No. Tag Charge X Y Z 6762 ---- ---------------- ---------- -------------- -------------- -------------- 6763 1 li 3.0000 -0.89414222 -0.89414225 -0.89414232 6764 2 h 1.0000 -1.03967945 -1.03967949 1.03967956 6765 3 h 1.0000 -1.03967947 1.03967956 -1.03967944 6766 4 h 1.0000 1.03967948 -1.03967937 -1.03967931 6767 5 li 3.0000 0.89414247 0.89414243 -0.89414274 6768 6 li 3.0000 0.89414250 -0.89414271 0.89414242 6769 7 li 3.0000 -0.89414269 0.89414247 0.89414244 6770 8 h 1.0000 1.03967932 1.03967928 1.03967927 6771 6772 Atomic Mass 6773 ----------- 6774 6775 li 7.016000 6776 h 1.007825 6777 6778 6779 Effective nuclear repulsion energy (a.u.) 24.0704809729 6780 6781 Nuclear Dipole moment (a.u.) 6782 ---------------------------- 6783 X Y Z 6784 ---------------- ---------------- ---------------- 6785 0.0000000517 -0.0000003768 -0.0000010222 6786 6787 6788 NWChem DFT Module 6789 ----------------- 6790 6791 6792 6793 6794 Summary of "ao basis" -> "ao basis" (cartesian) 6795 ------------------------------------------------------------------------------ 6796 Tag Description Shells Functions and Types 6797 ---------------- ------------------------------ ------ --------------------- 6798 li 6-311++G(2d,2p) 11 29 5s4p2d 6799 h 6-311++G(2d,2p) 6 10 4s2p 6800 6801 6802 Caching 1-el integrals 6803 6804 General Information 6805 ------------------- 6806 SCF calculation type: DFT 6807 Wavefunction type: closed shell. 6808 No. of atoms : 8 6809 No. of electrons : 16 6810 Alpha electrons : 8 6811 Beta electrons : 8 6812 Charge : 0 6813 Spin multiplicity: 1 6814 Use of symmetry is: off; symmetry adaption is: off 6815 Maximum number of iterations: *** 6816 This is a Direct SCF calculation. 6817 AO basis - number of functions: 156 6818 number of shells: 68 6819 Convergence on energy requested: 1.00D-06 6820 Convergence on density requested: 1.00D-05 6821 Convergence on gradient requested: 5.00D-04 6822 6823 XC Information 6824 -------------- 6825 M05 metaGGA Exchange Functional 1.000 6826 6827 Grid Information 6828 ---------------- 6829 Grid used for XC integration: medium 6830 Radial quadrature: Mura-Knowles 6831 Angular quadrature: Lebedev. 6832 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6833 --- ---------- --------- --------- --------- 6834 li 1.45 49 23.0 434 6835 h 0.35 45 17.0 434 6836 Grid pruning is: on 6837 Number of quadrature shells: 376 6838 Spatial weights used: Erf1 6839 6840 Convergence Information 6841 ----------------------- 6842 Convergence aids based upon iterative change in 6843 total energy or number of iterations. 6844 Levelshifting, if invoked, occurs when the 6845 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6846 DIIS, if invoked, will attempt to extrapolate 6847 using up to (NFOCK): 10 stored Fock matrices. 6848 6849 Damping( 0%) Levelshifting(0.5) DIIS 6850 --------------- ------------------- --------------- 6851 dE on: start ASAP start 6852 dE off: 2 iters *** iters *** iters 6853 6854 6855 Screening Tolerance Information 6856 ------------------------------- 6857 Density screening/tol_rho: 1.00D-10 6858 AO Gaussian exp screening on grid/accAOfunc: 14 6859 CD Gaussian exp screening on grid/accCDfunc: 20 6860 XC Gaussian exp screening on grid/accXCfunc: 20 6861 Schwarz screening/accCoul: 1.00D-08 6862 6863 6864 Loading old vectors from job with title : 6865 6866 6867 6868 Time after variat. SCF: 156.3 6869 Time prior to 1st pass: 156.3 6870 6871 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 6872 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6873 Max. records in memory = 16 Max. recs in file = 253312716 6874 6875 Grid integrated density: 16.000146339782 6876 Requested integration accuracy: 0.10E-05 6877 6878 Memory utilization after 1st SCF pass: 6879 Heap Space remaining (MW): 12.88 12882468 6880 Stack Space remaining (MW): 13.11 13106180 6881 6882 convergence iter energy DeltaE RMS-Dens Diis-err time 6883 ---------------- ----- ----------------- --------- --------- --------- ------ 6884 d= 0,ls=0.0,diis 1 -32.1581272058 -5.62D+01 1.93D-03 4.17D-04 159.5 6885 Grid integrated density: 16.000145408550 6886 Requested integration accuracy: 0.10E-05 6887 d= 0,ls=0.0,diis 2 -32.1581410534 -1.38D-05 1.90D-03 2.12D-04 162.7 6888 Grid integrated density: 16.000146723882 6889 Requested integration accuracy: 0.10E-05 6890 d= 0,ls=0.0,diis 3 -32.1581934614 -5.24D-05 5.83D-04 3.55D-05 165.8 6891 Grid integrated density: 16.000146255878 6892 Requested integration accuracy: 0.10E-05 6893 d= 0,ls=0.0,diis 4 -32.1582074433 -1.40D-05 1.76D-04 1.61D-06 169.0 6894 Grid integrated density: 16.000146343319 6895 Requested integration accuracy: 0.10E-05 6896 d= 0,ls=0.0,diis 5 -32.1582077782 -3.35D-07 6.94D-05 5.32D-08 172.1 6897 Grid integrated density: 16.000146328483 6898 Requested integration accuracy: 0.10E-05 6899 d= 0,ls=0.0,diis 6 -32.1582077900 -1.18D-08 3.26D-05 5.99D-09 175.3 6900 Grid integrated density: 16.000146337933 6901 Requested integration accuracy: 0.10E-05 6902 d= 0,ls=0.0,diis 7 -32.1582077913 -1.30D-09 4.06D-06 1.84D-10 178.4 6903 6904 6905 Total DFT energy = -32.158207791319 6906 One electron energy = -90.058047224924 6907 Coulomb energy = 42.464425652427 6908 Exchange-Corr. energy = -8.635067191755 6909 Nuclear repulsion energy = 24.070480972933 6910 6911 Numeric. integr. density = 16.000146337933 6912 6913 Total iterative time = 22.1s 6914 6915 6916 6917 DFT Final Molecular Orbital Analysis 6918 ------------------------------------ 6919 6920 Vector 1 Occ=2.000000D+00 E=-1.766073D+00 6921 MO Center= -1.4D-06, 4.1D-06, 1.7D-06, r^2= 2.5D+00 6922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6923 ----- ------------ --------------- ----- ------------ --------------- 6924 1 0.311046 1 Li s 60 0.311047 5 Li s 6925 89 0.311046 6 Li s 118 0.311048 7 Li s 6926 2 0.201086 1 Li s 61 0.201086 5 Li s 6927 90 0.201086 6 Li s 119 0.201087 7 Li s 6928 6929 Vector 2 Occ=2.000000D+00 E=-1.764765D+00 6930 MO Center= -4.2D-01, 7.2D-01, 5.3D-01, r^2= 1.6D+00 6931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6932 ----- ------------ --------------- ----- ------------ --------------- 6933 118 0.528271 7 Li s 119 0.335656 7 Li s 6934 60 -0.270290 5 Li s 131 0.202458 7 Li s 6935 89 -0.174205 6 Li s 61 -0.171738 5 Li s 6936 6937 Vector 3 Occ=2.000000D+00 E=-1.764765D+00 6938 MO Center= 8.6D-01, -1.5D-02, 1.9D-02, r^2= 1.8D+00 6939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6940 ----- ------------ --------------- ----- ------------ --------------- 6941 89 -0.441055 6 Li s 60 0.432589 5 Li s 6942 90 -0.280241 6 Li s 61 0.274861 5 Li s 6943 102 -0.169030 6 Li s 73 0.165803 5 Li s 6944 6945 Vector 4 Occ=2.000000D+00 E=-1.764765D+00 6946 MO Center= -4.4D-01, -7.1D-01, -5.5D-01, r^2= 1.5D+00 6947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6948 ----- ------------ --------------- ----- ------------ --------------- 6949 1 0.530768 1 Li s 2 0.337243 1 Li s 6950 89 -0.259313 6 Li s 14 0.203551 1 Li s 6951 60 -0.178691 5 Li s 90 -0.164764 6 Li s 6952 6953 Vector 5 Occ=2.000000D+00 E=-2.182919D-01 6954 MO Center= 1.1D-06, 9.2D-07, 9.9D-07, r^2= 3.7D+00 6955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6956 ----- ------------ --------------- ----- ------------ --------------- 6957 6 0.146782 1 Li s 65 0.146792 5 Li s 6958 94 0.146792 6 Li s 123 0.146793 7 Li s 6959 32 0.141487 2 H s 42 0.141488 3 H s 6960 52 0.141488 4 H s 149 0.141486 8 H s 6961 31 0.138218 2 H s 41 0.138218 3 H s 6962 6963 Vector 6 Occ=2.000000D+00 E=-1.673723D-01 6964 MO Center= 5.9D-01, 6.0D-01, 6.4D-01, r^2= 3.4D+00 6965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6966 ----- ------------ --------------- ----- ------------ --------------- 6967 14 0.813444 1 Li s 73 -0.295681 5 Li s 6968 148 0.271865 8 H s 102 -0.263932 6 Li s 6969 131 -0.253827 7 Li s 149 0.241996 8 H s 6970 147 0.176120 8 H s 6971 6972 Vector 7 Occ=2.000000D+00 E=-1.673723D-01 6973 MO Center= -7.6D-01, -4.0D-01, 2.4D-01, r^2= 3.8D+00 6974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6975 ----- ------------ --------------- ----- ------------ --------------- 6976 73 0.744014 5 Li s 102 -0.498166 6 Li s 6977 131 -0.270217 7 Li s 31 0.249771 2 H s 6978 32 0.222317 2 H s 41 -0.167246 3 H s 6979 30 0.161805 2 H s 6980 6981 Vector 8 Occ=2.000000D+00 E=-1.673723D-01 6982 MO Center= 1.7D-01, -2.1D-01, -8.8D-01, r^2= 3.7D+00 6983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6984 ----- ------------ --------------- ----- ------------ --------------- 6985 131 0.720356 7 Li s 102 -0.582141 6 Li s 6986 51 0.241997 4 H s 52 0.215392 4 H s 6987 41 -0.195548 3 H s 42 -0.174051 3 H s 6988 50 0.156769 4 H s 6989 6990 Vector 9 Occ=0.000000D+00 E=-5.799942D-02 6991 MO Center= 1.4D-05, 1.0D-05, 1.5D-06, r^2= 1.4D+01 6992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6993 ----- ------------ --------------- ----- ------------ --------------- 6994 10 0.395819 1 Li s 69 0.396153 5 Li s 6995 98 0.396256 6 Li s 127 0.396306 7 Li s 6996 33 -0.180018 2 H s 43 -0.180025 3 H s 6997 53 -0.180027 4 H s 150 -0.179976 8 H s 6998 6999 Vector 10 Occ=0.000000D+00 E=-4.880385D-02 7000 MO Center= -8.2D-01, -8.7D-01, -1.3D+00, r^2= 1.1D+01 7001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7002 ----- ------------ --------------- ----- ------------ --------------- 7003 10 2.128730 1 Li s 69 -1.078566 5 Li s 7004 14 0.943857 1 Li s 98 -0.572591 6 Li s 7005 73 -0.476677 5 Li s 127 -0.477566 7 Li s 7006 102 -0.254048 6 Li s 150 0.216836 8 H s 7007 131 -0.213136 7 Li s 11 0.180850 1 Li px 7008 7009 Vector 11 Occ=0.000000D+00 E=-4.880368D-02 7010 MO Center= 1.2D+00, 4.9D-01, -2.3D-01, r^2= 1.2D+01 7011 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7012 ----- ------------ --------------- ----- ------------ --------------- 7013 69 1.854252 5 Li s 98 -1.417947 6 Li s 7014 73 0.815353 5 Li s 127 -0.812161 7 Li s 7015 102 -0.623540 6 Li s 10 0.375905 1 Li s 7016 131 -0.357222 7 Li s 33 0.188925 2 H s 7017 72 0.187779 5 Li pz 14 0.165409 1 Li s 7018 7019 Vector 12 Occ=0.000000D+00 E=-4.880359D-02 7020 MO Center= -3.5D-01, 3.8D-01, 1.5D+00, r^2= 1.1D+01 7021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7022 ----- ------------ --------------- ----- ------------ --------------- 7023 127 1.949193 7 Li s 98 -1.532563 6 Li s 7024 131 0.855252 7 Li s 102 -0.672854 6 Li s 7025 69 -0.293169 5 Li s 53 0.198672 4 H s 7026 128 0.177508 7 Li px 129 -0.171044 7 Li py 7027 52 0.157228 4 H s 43 -0.156178 3 H s 7028 7029 Vector 13 Occ=0.000000D+00 E=-6.273769D-03 7030 MO Center= 1.7D-06, 2.9D-06, 1.7D-05, r^2= 2.0D+01 7031 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7032 ----- ------------ --------------- ----- ------------ --------------- 7033 13 0.399740 1 Li pz 72 0.399583 5 Li pz 7034 101 -0.400209 6 Li pz 130 -0.400211 7 Li pz 7035 11 -0.219905 1 Li px 70 0.220298 5 Li px 7036 99 0.219988 6 Li px 128 -0.219848 7 Li px 7037 12 -0.179828 1 Li py 71 0.180213 5 Li py 7038 7039 Vector 14 Occ=0.000000D+00 E=-6.273768D-03 7040 MO Center= 1.5D-05, 1.8D-05, 1.3D-05, r^2= 2.0D+01 7041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7042 ----- ------------ --------------- ----- ------------ --------------- 7043 12 -0.357769 1 Li py 71 0.358054 5 Li py 7044 100 -0.357746 6 Li py 129 0.358133 7 Li py 7045 11 0.334707 1 Li px 70 -0.334820 5 Li px 7046 99 -0.334955 6 Li px 128 0.334651 7 Li px 7047 133 0.157351 7 Li py 75 0.156562 5 Li py 7048 7049 Vector 15 Occ=0.000000D+00 E= 5.320026D-03 7050 MO Center= 1.3D+00, 1.4D+00, 1.5D+00, r^2= 4.2D+01 7051 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7052 ----- ------------ --------------- ----- ------------ --------------- 7053 14 30.505133 1 Li s 73 -11.469448 5 Li s 7054 102 -9.979916 6 Li s 131 -9.055760 7 Li s 7055 15 2.955158 1 Li px 16 2.911351 1 Li py 7056 17 2.840583 1 Li pz 74 1.753699 5 Li px 7057 75 1.709161 5 Li py 103 1.660273 6 Li px 7058 7059 Vector 16 Occ=0.000000D+00 E= 5.327122D-03 7060 MO Center= -1.8D+00, -7.0D-01, 4.6D-01, r^2= 4.3D+01 7061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7062 ----- ------------ --------------- ----- ------------ --------------- 7063 73 27.336383 5 Li s 102 -20.129763 6 Li s 7064 131 -8.403453 7 Li s 76 3.103469 5 Li pz 7065 75 -2.630422 5 Li py 105 2.640603 6 Li pz 7066 104 -2.184898 6 Li py 74 -2.065740 5 Li px 7067 134 1.904388 7 Li pz 17 1.441517 1 Li pz 7068 7069 Vector 17 Occ=0.000000D+00 E= 5.328142D-03 7070 MO Center= 5.3D-01, -6.7D-01, -1.9D+00, r^2= 4.3D+01 7071 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7072 ----- ------------ --------------- ----- ------------ --------------- 7073 131 27.660254 7 Li s 102 -20.351611 6 Li s 7074 73 -6.442345 5 Li s 132 3.039320 7 Li px 7075 133 -2.762047 7 Li py 103 2.571930 6 Li px 7076 104 -2.308761 6 Li py 134 -2.089993 7 Li pz 7077 74 1.696522 5 Li px 15 1.228923 1 Li px 7078 7079 Vector 18 Occ=0.000000D+00 E= 1.050155D-02 7080 MO Center= -1.7D-03, -1.9D-03, -2.1D-03, r^2= 8.0D+01 7081 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7082 ----- ------------ --------------- ----- ------------ --------------- 7083 15 0.709824 1 Li px 16 0.710034 1 Li py 7084 17 0.710278 1 Li pz 76 0.700702 5 Li pz 7085 104 0.700005 6 Li py 74 -0.696229 5 Li px 7086 75 -0.696033 5 Li py 132 0.699374 7 Li px 7087 103 -0.695724 6 Li px 105 -0.695310 6 Li pz 7088 7089 Vector 19 Occ=0.000000D+00 E= 1.641317D-02 7090 MO Center= -1.8D+00, -2.2D+00, -2.7D+00, r^2= 7.9D+01 7091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7092 ----- ------------ --------------- ----- ------------ --------------- 7093 14 88.485298 1 Li s 73 -39.699510 5 Li s 7094 102 -30.397734 6 Li s 131 -18.386017 7 Li s 7095 15 9.858873 1 Li px 16 9.461983 1 Li py 7096 17 9.155990 1 Li pz 74 5.723081 5 Li px 7097 75 5.317236 5 Li py 103 4.938671 6 Li px 7098 7099 Vector 20 Occ=0.000000D+00 E= 1.641579D-02 7100 MO Center= 3.4D+00, 1.5D-01, -1.3D-01, r^2= 8.3D+01 7101 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7102 ----- ------------ --------------- ----- ------------ --------------- 7103 73 73.831889 5 Li s 102 -70.895571 6 Li s 7104 131 -9.708361 7 Li s 76 9.013667 5 Li pz 7105 105 8.716694 6 Li pz 75 -8.407599 5 Li py 7106 104 -8.205384 6 Li py 14 6.772372 1 Li s 7107 74 -6.346815 5 Li px 103 5.899801 6 Li px 7108 7109 Vector 21 Occ=0.000000D+00 E= 1.641749D-02 7110 MO Center= -1.5D+00, 2.1D+00, 2.8D+00, r^2= 8.0D+01 7111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7112 ----- ------------ --------------- ----- ------------ --------------- 7113 131 86.754196 7 Li s 102 -44.877795 6 Li s 7114 73 -30.675199 5 Li s 14 -11.201687 1 Li s 7115 132 9.940964 7 Li px 133 -9.235988 7 Li py 7116 134 -8.751494 7 Li pz 103 6.351510 6 Li px 7117 104 -5.716009 6 Li py 74 5.142967 5 Li px 7118 7119 Vector 22 Occ=0.000000D+00 E= 2.824014D-02 7120 MO Center= -1.5D-03, -1.2D-03, 3.0D-05, r^2= 7.4D+01 7121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7122 ----- ------------ --------------- ----- ------------ --------------- 7123 105 -1.213091 6 Li pz 134 -1.210543 7 Li pz 7124 17 1.195320 1 Li pz 76 1.170097 5 Li pz 7125 75 0.729044 5 Li py 133 0.712321 7 Li py 7126 16 -0.697769 1 Li py 104 -0.690009 6 Li py 7127 74 0.509397 5 Li px 103 0.490035 6 Li px 7128 7129 Vector 23 Occ=0.000000D+00 E= 2.824014D-02 7130 MO Center= -2.2D-04, -4.9D-04, -1.4D-03, r^2= 7.4D+01 7131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7132 ----- ------------ --------------- ----- ------------ --------------- 7133 74 -1.106617 5 Li px 103 -1.111116 6 Li px 7134 15 1.095222 1 Li px 132 1.085420 7 Li px 7135 133 0.983727 7 Li py 16 -0.973274 1 Li py 7136 75 0.977959 5 Li py 104 -0.961557 6 Li py 7137 11 -0.349500 1 Li px 128 -0.350843 7 Li px 7138 7139 Vector 24 Occ=0.000000D+00 E= 2.900721D-02 7140 MO Center= 3.6D-01, 3.3D-01, -1.4D-02, r^2= 8.3D+01 7141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7142 ----- ------------ --------------- ----- ------------ --------------- 7143 73 12.190042 5 Li s 76 9.553306 5 Li pz 7144 17 -7.866924 1 Li pz 102 -6.766530 6 Li s 7145 104 -5.602389 6 Li py 131 -4.668117 7 Li s 7146 16 4.493295 1 Li py 133 -4.278600 7 Li py 7147 132 -3.971940 7 Li px 103 -3.931324 6 Li px 7148 7149 Vector 25 Occ=0.000000D+00 E= 2.900855D-02 7150 MO Center= -4.9D-02, 6.8D-02, 5.7D-01, r^2= 8.3D+01 7151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7152 ----- ------------ --------------- ----- ------------ --------------- 7153 131 -9.871417 7 Li s 102 9.117818 6 Li s 7154 132 -8.646323 7 Li px 104 7.671651 6 Li py 7155 15 7.118473 1 Li px 16 -6.400010 1 Li py 7156 105 5.035889 6 Li pz 134 -4.924972 7 Li pz 7157 75 2.360298 5 Li py 74 -1.731576 5 Li px 7158 7159 Vector 26 Occ=0.000000D+00 E= 2.901593D-02 7160 MO Center= 3.2D-01, 3.0D-01, 2.5D-01, r^2= 8.3D+01 7161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7162 ----- ------------ --------------- ----- ------------ --------------- 7163 74 7.256647 5 Li px 103 -7.264416 6 Li px 7164 75 -6.973776 5 Li py 133 6.989571 7 Li py 7165 105 6.269639 6 Li pz 134 -6.273592 7 Li pz 7166 16 0.985643 1 Li py 104 -0.969990 6 Li py 7167 15 -0.705978 1 Li px 132 0.698317 7 Li px 7168 7169 Vector 27 Occ=0.000000D+00 E= 2.950076D-02 7170 MO Center= 1.1D+00, 1.1D+00, 1.1D+00, r^2= 7.1D+01 7171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7172 ----- ------------ --------------- ----- ------------ --------------- 7173 14 101.938011 1 Li s 73 -35.663090 5 Li s 7174 102 -34.087770 6 Li s 131 -32.176789 7 Li s 7175 15 9.227436 1 Li px 16 9.065900 1 Li py 7176 17 8.909212 1 Li pz 74 5.219372 5 Li px 7177 75 5.159019 5 Li py 103 5.065796 6 Li px 7178 7179 Vector 28 Occ=0.000000D+00 E= 2.954503D-02 7180 MO Center= -1.9D+00, -7.2D-01, -1.2D-01, r^2= 7.1D+01 7181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7182 ----- ------------ --------------- ----- ------------ --------------- 7183 73 88.769752 5 Li s 102 -73.746310 6 Li s 7184 131 -16.365470 7 Li s 75 -8.918336 5 Li py 7185 105 8.611919 6 Li pz 76 8.294016 5 Li pz 7186 104 -6.809161 6 Li py 74 -6.454191 5 Li px 7187 17 5.025745 1 Li pz 134 4.692860 7 Li pz 7188 7189 Vector 29 Occ=0.000000D+00 E= 2.954825D-02 7190 MO Center= 1.7D-01, -1.1D+00, -1.7D+00, r^2= 7.1D+01 7191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7192 ----- ------------ --------------- ----- ------------ --------------- 7193 131 94.477163 7 Li s 102 -60.194809 6 Li s 7194 73 -32.489808 5 Li s 132 8.773769 7 Li px 7195 133 -8.697093 7 Li py 134 -7.709829 7 Li pz 7196 103 7.668389 6 Li px 74 6.023259 5 Li px 7197 104 -5.731499 6 Li py 15 4.919345 1 Li px 7198 7199 Vector 30 Occ=0.000000D+00 E= 3.094531D-02 7200 MO Center= 9.4D-03, 1.1D-02, 1.4D-02, r^2= 5.3D+01 7201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7202 ----- ------------ --------------- ----- ------------ --------------- 7203 105 1.212314 6 Li pz 133 1.212579 7 Li py 7204 134 1.217161 7 Li pz 103 1.204279 6 Li px 7205 74 1.197963 5 Li px 75 1.201442 5 Li py 7206 132 -1.175603 7 Li px 104 -1.167761 6 Li py 7207 76 -1.157436 5 Li pz 15 -1.119005 1 Li px 7208 7209 Vector 31 Occ=0.000000D+00 E= 5.262875D-02 7210 MO Center= -5.1D-01, -5.5D-01, -6.3D-01, r^2= 6.5D+01 7211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7212 ----- ------------ --------------- ----- ------------ --------------- 7213 14 141.092777 1 Li s 73 -57.243929 5 Li s 7214 102 -45.787227 6 Li s 131 -38.061285 7 Li s 7215 15 14.508652 1 Li px 16 14.254373 1 Li py 7216 17 13.878330 1 Li pz 10 10.645409 1 Li s 7217 74 7.879418 5 Li px 75 7.628900 5 Li py 7218 7219 Vector 32 Occ=0.000000D+00 E= 5.268122D-02 7220 MO Center= 7.7D-01, 2.1D-01, -1.5D-01, r^2= 6.5D+01 7221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7222 ----- ------------ --------------- ----- ------------ --------------- 7223 73 124.813848 5 Li s 102 -99.712140 6 Li s 7224 131 -34.161261 7 Li s 76 14.220684 5 Li pz 7225 75 -12.816763 5 Li py 105 12.239533 6 Li pz 7226 104 -10.830593 6 Li py 74 -10.681954 5 Li px 7227 69 9.432215 5 Li s 14 9.059688 1 Li s 7228 7229 Vector 33 Occ=0.000000D+00 E= 5.269512D-02 7230 MO Center= -2.7D-01, 3.3D-01, 7.7D-01, r^2= 6.5D+01 7231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7232 ----- ------------ --------------- ----- ------------ --------------- 7233 131 132.154468 7 Li s 102 -89.652799 6 Li s 7234 73 -34.901497 5 Li s 132 14.495609 7 Li px 7235 133 -13.611098 7 Li py 134 -11.831632 7 Li pz 7236 103 11.139410 6 Li px 104 -10.248570 6 Li py 7237 127 9.981376 7 Li s 14 -7.600330 1 Li s 7238 7239 Vector 34 Occ=0.000000D+00 E= 5.763111D-02 7240 MO Center= 1.5D-01, -1.6D-01, -4.0D-01, r^2= 3.8D+01 7241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7242 ----- ------------ --------------- ----- ------------ --------------- 7243 17 5.054828 1 Li pz 76 -4.934712 5 Li pz 7244 16 -3.750936 1 Li py 104 3.667389 6 Li py 7245 74 -3.245987 5 Li px 103 3.215664 6 Li px 7246 72 2.814220 5 Li pz 13 -2.796591 1 Li pz 7247 12 2.080312 1 Li py 100 -2.089803 6 Li py 7248 7249 Vector 35 Occ=0.000000D+00 E= 5.763114D-02 7250 MO Center= -3.9D-01, -1.0D-01, 7.6D-02, r^2= 3.8D+01 7251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7252 ----- ------------ --------------- ----- ------------ --------------- 7253 15 5.074800 1 Li px 132 -4.975916 7 Li px 7254 16 -3.638697 1 Li py 104 3.566731 6 Li py 7255 11 -2.816185 1 Li px 128 2.826152 7 Li px 7256 133 -2.604956 7 Li py 134 -2.582920 7 Li pz 7257 105 2.550378 6 Li pz 75 2.532954 5 Li py 7258 7259 Vector 36 Occ=0.000000D+00 E= 5.763155D-02 7260 MO Center= 2.6D-01, 2.8D-01, 3.4D-01, r^2= 3.8D+01 7261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7262 ----- ------------ --------------- ----- ------------ --------------- 7263 105 4.560055 6 Li pz 134 -4.552781 7 Li pz 7264 75 -4.192043 5 Li py 133 4.171503 7 Li py 7265 74 4.004737 5 Li px 103 -3.991504 6 Li px 7266 101 -2.539573 6 Li pz 130 2.540830 7 Li pz 7267 71 2.335153 5 Li py 129 -2.338429 7 Li py 7268 7269 Vector 37 Occ=0.000000D+00 E= 6.360024D-02 7270 MO Center= -1.6D-01, 1.7D-01, 4.1D-01, r^2= 2.6D+01 7271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7272 ----- ------------ --------------- ----- ------------ --------------- 7273 127 23.733881 7 Li s 98 -15.650071 6 Li s 7274 53 5.261567 4 H s 128 4.925968 7 Li px 7275 129 -4.901575 7 Li py 130 -4.594223 7 Li pz 7276 69 -4.403003 5 Li s 10 -3.680789 1 Li s 7277 43 -3.470352 3 H s 99 3.431014 6 Li px 7278 7279 Vector 38 Occ=0.000000D+00 E= 6.360150D-02 7280 MO Center= 2.4D-01, -9.0D-02, 2.7D-02, r^2= 2.6D+01 7281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7282 ----- ------------ --------------- ----- ------------ --------------- 7283 98 19.522231 6 Li s 69 -16.394515 5 Li s 7284 10 -11.221823 1 Li s 127 8.094566 7 Li s 7285 101 -4.351968 6 Li pz 43 4.327026 3 H s 7286 100 3.827235 6 Li py 72 -3.779591 5 Li pz 7287 99 -3.683467 6 Li px 33 -3.635945 2 H s 7288 7289 Vector 39 Occ=0.000000D+00 E= 6.360251D-02 7290 MO Center= -7.6D-02, -7.9D-02, -4.3D-01, r^2= 2.6D+01 7291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7292 ----- ------------ --------------- ----- ------------ --------------- 7293 10 22.185092 1 Li s 69 -18.514732 5 Li s 7294 150 4.915240 8 H s 11 4.654152 1 Li px 7295 12 4.633242 1 Li py 13 4.191780 1 Li pz 7296 33 -4.102039 2 H s 70 3.978896 5 Li px 7297 71 3.957730 5 Li py 72 -3.314256 5 Li pz 7298 7299 Vector 40 Occ=0.000000D+00 E= 7.261326D-02 7300 MO Center= -6.4D-04, -9.8D-04, -1.3D-03, r^2= 3.3D+01 7301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7302 ----- ------------ --------------- ----- ------------ --------------- 7303 33 2.555265 2 H s 43 2.554722 3 H s 7304 53 2.554410 4 H s 150 2.553752 8 H s 7305 10 -1.986096 1 Li s 69 -1.983853 5 Li s 7306 98 -1.985909 6 Li s 127 -1.987315 7 Li s 7307 11 -1.543617 1 Li px 12 -1.543503 1 Li py 7308 7309 Vector 41 Occ=0.000000D+00 E= 9.502982D-02 7310 MO Center= -1.5D-04, -1.2D-04, 2.3D-04, r^2= 2.3D+01 7311 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7312 ----- ------------ --------------- ----- ------------ --------------- 7313 13 0.885048 1 Li pz 72 0.885392 5 Li pz 7314 101 -0.885202 6 Li pz 130 -0.885320 7 Li pz 7315 11 -0.645421 1 Li px 70 0.644763 5 Li px 7316 99 0.644894 6 Li px 128 -0.644981 7 Li px 7317 17 -0.546812 1 Li pz 76 -0.545492 5 Li pz 7318 7319 Vector 42 Occ=0.000000D+00 E= 9.502982D-02 7320 MO Center= 1.9D-05, 1.7D-04, -7.0D-05, r^2= 2.3D+01 7321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7322 ----- ------------ --------------- ----- ------------ --------------- 7323 12 0.883463 1 Li py 71 -0.883407 5 Li py 7324 100 0.883555 6 Li py 129 -0.883544 7 Li py 7325 11 -0.650046 1 Li px 70 0.649713 5 Li px 7326 99 0.649641 6 Li px 128 -0.649761 7 Li px 7327 16 -0.544974 1 Li py 75 0.543631 5 Li py 7328 7329 Vector 43 Occ=0.000000D+00 E= 9.754360D-02 7330 MO Center= -9.9D-03, -1.3D-02, -1.6D-02, r^2= 3.8D+01 7331 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7332 ----- ------------ --------------- ----- ------------ --------------- 7333 150 5.274327 8 H s 33 5.246994 2 H s 7334 43 5.242808 3 H s 53 5.238491 4 H s 7335 10 -1.596082 1 Li s 69 -1.576047 5 Li s 7336 11 -1.564546 1 Li px 12 -1.566042 1 Li py 7337 13 -1.567506 1 Li pz 14 -1.569121 1 Li s 7338 7339 Vector 44 Occ=0.000000D+00 E= 9.882649D-02 7340 MO Center= -8.7D-01, -9.2D-01, -1.0D+00, r^2= 3.7D+01 7341 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7342 ----- ------------ --------------- ----- ------------ --------------- 7343 14 108.100034 1 Li s 73 -40.969713 5 Li s 7344 102 -35.678035 6 Li s 131 -31.476278 7 Li s 7345 15 10.148227 1 Li px 16 9.988253 1 Li py 7346 17 9.786857 1 Li pz 74 5.660256 5 Li px 7347 75 5.501536 5 Li py 103 5.304482 6 Li px 7348 7349 Vector 45 Occ=0.000000D+00 E= 9.887052D-02 7350 MO Center= 1.3D+00, 3.9D-01, -2.7D-01, r^2= 3.7D+01 7351 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7352 ----- ------------ --------------- ----- ------------ --------------- 7353 73 96.637290 5 Li s 102 -75.327870 6 Li s 7354 131 -25.618151 7 Li s 76 10.297341 5 Li pz 7355 75 -9.178244 5 Li py 105 8.881833 6 Li pz 7356 104 -7.739811 6 Li py 74 -7.296328 5 Li px 7357 134 5.541464 7 Li pz 14 4.304293 1 Li s 7358 7359 Vector 46 Occ=0.000000D+00 E= 9.887772D-02 7360 MO Center= -4.2D-01, 5.5D-01, 1.3D+00, r^2= 3.7D+01 7361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7362 ----- ------------ --------------- ----- ------------ --------------- 7363 131 100.611194 7 Li s 102 -69.408078 6 Li s 7364 73 -27.256047 5 Li s 132 10.406372 7 Li px 7365 133 -9.535354 7 Li py 103 8.317817 6 Li px 7366 134 -7.941809 7 Li pz 104 -7.428443 6 Li py 7367 74 5.487926 5 Li px 14 -3.942379 1 Li s 7368 7369 Vector 47 Occ=0.000000D+00 E= 1.169566D-01 7370 MO Center= 1.5D-04, -2.2D-04, -5.6D-04, r^2= 2.7D+01 7371 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7372 ----- ------------ --------------- ----- ------------ --------------- 7373 33 10.948071 2 H s 43 10.947493 3 H s 7374 53 10.947356 4 H s 150 10.944382 8 H s 7375 10 -9.338933 1 Li s 69 -9.354886 5 Li s 7376 98 -9.350404 6 Li s 127 -9.348367 7 Li s 7377 11 -2.711621 1 Li px 12 -2.711739 1 Li py 7378 7379 Vector 48 Occ=0.000000D+00 E= 1.237483D-01 7380 MO Center= 2.0D-01, 2.1D-01, 3.0D-01, r^2= 2.6D+01 7381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7382 ----- ------------ --------------- ----- ------------ --------------- 7383 10 35.116205 1 Li s 69 -17.373255 5 Li s 7384 98 -9.804068 6 Li s 127 -7.928699 7 Li s 7385 11 6.193821 1 Li px 12 6.007188 1 Li py 7386 14 5.992114 1 Li s 150 -5.649125 8 H s 7387 13 5.254343 1 Li pz 70 4.429204 5 Li px 7388 7389 Vector 49 Occ=0.000000D+00 E= 1.237624D-01 7390 MO Center= -2.9D-01, -1.0D-01, 5.2D-02, r^2= 2.6D+01 7391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7392 ----- ------------ --------------- ----- ------------ --------------- 7393 69 30.572968 5 Li s 98 -24.093415 6 Li s 7394 127 -12.139750 7 Li s 72 6.641787 5 Li pz 7395 101 5.998811 6 Li pz 10 5.657222 1 Li s 7396 73 5.364212 5 Li s 33 -4.916409 2 H s 7397 71 -4.873507 5 Li py 130 4.809687 7 Li pz 7398 7399 Vector 50 Occ=0.000000D+00 E= 1.237695D-01 7400 MO Center= 9.5D-02, -1.1D-01, -3.5D-01, r^2= 2.6D+01 7401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7402 ----- ------------ --------------- ----- ------------ --------------- 7403 127 32.570445 7 Li s 98 -24.378689 6 Li s 7404 128 6.244302 7 Li px 129 -5.897245 7 Li py 7405 69 -5.845444 5 Li s 131 5.776625 7 Li s 7406 99 5.429904 6 Li px 53 -5.239367 4 H s 7407 100 -5.081145 6 Li py 102 -4.308411 6 Li s 7408 7409 Vector 51 Occ=0.000000D+00 E= 1.612921D-01 7410 MO Center= 1.2D-02, -1.3D-02, -3.7D-01, r^2= 2.1D+01 7411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7412 ----- ------------ --------------- ----- ------------ --------------- 7413 13 3.431961 1 Li pz 72 -3.434664 5 Li pz 7414 17 -2.949456 1 Li pz 76 2.944429 5 Li pz 7415 9 -2.255666 1 Li pz 68 2.253284 5 Li pz 7416 12 -1.788652 1 Li py 100 1.790657 6 Li py 7417 70 -1.758407 5 Li px 99 1.760071 6 Li px 7418 7419 Vector 52 Occ=0.000000D+00 E= 1.612922D-01 7420 MO Center= -2.4D-01, -2.2D-01, 9.1D-02, r^2= 2.1D+01 7421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7422 ----- ------------ --------------- ----- ------------ --------------- 7423 11 3.001526 1 Li px 128 -3.004468 7 Li px 7424 12 -2.915306 1 Li py 100 2.918123 6 Li py 7425 15 -2.579510 1 Li px 132 2.576002 7 Li px 7426 16 2.505738 1 Li py 104 -2.501844 6 Li py 7427 7 -1.973006 1 Li px 124 1.970883 7 Li px 7428 7429 Vector 53 Occ=0.000000D+00 E= 1.612924D-01 7430 MO Center= 2.3D-01, 2.3D-01, 2.8D-01, r^2= 2.1D+01 7431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7432 ----- ------------ --------------- ----- ------------ --------------- 7433 101 2.978662 6 Li pz 130 -2.978752 7 Li pz 7434 71 -2.704744 5 Li py 129 2.705246 7 Li py 7435 70 2.688225 5 Li px 99 -2.688646 6 Li px 7436 105 -2.559134 6 Li pz 134 2.558965 7 Li pz 7437 75 2.323603 5 Li py 133 -2.322791 7 Li py 7438 7439 Vector 54 Occ=0.000000D+00 E= 1.708356D-01 7440 MO Center= -5.4D-02, -5.7D-02, -6.3D-02, r^2= 1.9D+01 7441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7442 ----- ------------ --------------- ----- ------------ --------------- 7443 14 37.073415 1 Li s 73 -14.294492 5 Li s 7444 102 -12.060539 6 Li s 131 -10.718550 7 Li s 7445 150 -6.114167 8 H s 10 -5.515084 1 Li s 7446 15 3.952597 1 Li px 16 3.914439 1 Li py 7447 17 3.850886 1 Li pz 149 2.433688 8 H s 7448 7449 Vector 55 Occ=0.000000D+00 E= 1.708455D-01 7450 MO Center= 7.8D-02, 2.9D-02, -1.9D-02, r^2= 1.9D+01 7451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7452 ----- ------------ --------------- ----- ------------ --------------- 7453 73 33.399980 5 Li s 102 -24.883362 6 Li s 7454 131 -10.317132 7 Li s 33 -5.502246 2 H s 7455 69 -4.962508 5 Li s 43 4.099285 3 H s 7456 76 3.884787 5 Li pz 98 3.697175 6 Li s 7457 75 -3.542902 5 Li py 105 3.151885 6 Li pz 7458 7459 Vector 56 Occ=0.000000D+00 E= 1.708472D-01 7460 MO Center= -2.3D-02, 2.9D-02, 8.2D-02, r^2= 1.9D+01 7461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7462 ----- ------------ --------------- ----- ------------ --------------- 7463 131 34.093009 7 Li s 102 -24.871172 6 Li s 7464 73 -7.929484 5 Li s 53 -5.615221 4 H s 7465 127 -5.062966 7 Li s 43 4.096506 3 H s 7466 132 3.876850 7 Li px 98 3.693144 6 Li s 7467 133 -3.689875 7 Li py 134 -3.207895 7 Li pz 7468 7469 Vector 57 Occ=0.000000D+00 E= 1.885878D-01 7470 MO Center= -3.8D-05, -1.2D-04, -1.7D-04, r^2= 1.3D+01 7471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7472 ----- ------------ --------------- ----- ------------ --------------- 7473 33 10.018795 2 H s 43 10.018977 3 H s 7474 53 10.019297 4 H s 150 10.019155 8 H s 7475 10 -7.293508 1 Li s 69 -7.286863 5 Li s 7476 98 -7.286226 6 Li s 127 -7.284785 7 Li s 7477 11 -1.775839 1 Li px 12 -1.775937 1 Li py 7478 7479 Vector 58 Occ=0.000000D+00 E= 1.956536D-01 7480 MO Center= 5.8D-02, 6.6D-02, 1.1D-01, r^2= 1.9D+01 7481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7482 ----- ------------ --------------- ----- ------------ --------------- 7483 14 52.103751 1 Li s 73 -29.303767 5 Li s 7484 10 14.218461 1 Li s 102 -13.926882 6 Li s 7485 131 -8.873221 7 Li s 69 -7.997799 5 Li s 7486 6 -7.031953 1 Li s 15 5.308682 1 Li px 7487 16 5.143113 1 Li py 17 4.639221 1 Li pz 7488 7489 Vector 59 Occ=0.000000D+00 E= 1.956571D-01 7490 MO Center= -1.1D-01, -6.0D-03, 3.7D-03, r^2= 1.9D+01 7491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7492 ----- ------------ --------------- ----- ------------ --------------- 7493 73 43.123469 5 Li s 102 -41.399888 6 Li s 7494 131 -12.714814 7 Li s 69 11.758566 5 Li s 7495 98 -11.290621 6 Li s 14 10.991188 1 Li s 7496 65 -5.810708 5 Li s 94 5.579158 6 Li s 7497 76 4.990245 5 Li pz 105 4.864797 6 Li pz 7498 7499 Vector 60 Occ=0.000000D+00 E= 1.956601D-01 7500 MO Center= 5.2D-02, -6.0D-02, -1.1D-01, r^2= 1.9D+01 7501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7502 ----- ------------ --------------- ----- ------------ --------------- 7503 131 51.504936 7 Li s 102 -31.371230 6 Li s 7504 127 14.042579 7 Li s 73 -13.145721 5 Li s 7505 98 -8.552039 6 Li s 14 -6.987948 1 Li s 7506 123 -6.938101 7 Li s 132 5.303063 7 Li px 7507 133 -5.105246 7 Li py 134 -4.509939 7 Li pz 7508 7509 Vector 61 Occ=0.000000D+00 E= 2.880858D-01 7510 MO Center= -1.2D-04, -1.3D-04, -1.3D-04, r^2= 1.3D+01 7511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7512 ----- ------------ --------------- ----- ------------ --------------- 7513 33 3.672154 2 H s 43 3.672192 3 H s 7514 53 3.672223 4 H s 150 3.672060 8 H s 7515 10 -2.526215 1 Li s 69 -2.527746 5 Li s 7516 98 -2.528038 6 Li s 127 -2.528319 7 Li s 7517 32 -1.898767 2 H s 42 -1.898758 3 H s 7518 7519 Vector 62 Occ=0.000000D+00 E= 2.921819D-01 7520 MO Center= 2.9D-06, 6.9D-06, -1.4D-05, r^2= 1.0D+01 7521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7522 ----- ------------ --------------- ----- ------------ --------------- 7523 26 0.817004 1 Li dxz 85 -0.817105 5 Li dxz 7524 114 0.817122 6 Li dxz 143 -0.817042 7 Li dxz 7525 28 -0.741458 1 Li dyz 87 0.741568 5 Li dyz 7526 116 0.741466 6 Li dyz 145 -0.741559 7 Li dyz 7527 8 0.518636 1 Li py 67 -0.518434 5 Li py 7528 7529 Vector 63 Occ=0.000000D+00 E= 2.921819D-01 7530 MO Center= -7.0D-06, -1.1D-05, 1.2D-05, r^2= 1.0D+01 7531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7532 ----- ------------ --------------- ----- ------------ --------------- 7533 25 0.899796 1 Li dxy 84 0.899883 5 Li dxy 7534 113 -0.899857 6 Li dxy 142 -0.899853 7 Li dxy 7535 9 0.571200 1 Li pz 68 0.571284 5 Li pz 7536 97 -0.570874 6 Li pz 126 -0.570850 7 Li pz 7537 28 -0.515315 1 Li dyz 87 0.515289 5 Li dyz 7538 7539 Vector 64 Occ=0.000000D+00 E= 3.016404D-01 7540 MO Center= 1.3D-01, -1.6D-01, -4.1D-01, r^2= 9.3D+00 7541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7542 ----- ------------ --------------- ----- ------------ --------------- 7543 29 1.058960 1 Li dzz 88 -1.058845 5 Li dzz 7544 27 -0.766312 1 Li dyy 115 0.766256 6 Li dyy 7545 83 0.650412 5 Li dxx 112 -0.650426 6 Li dxx 7546 25 0.568993 1 Li dxy 84 -0.569051 5 Li dxy 7547 9 0.512841 1 Li pz 68 -0.512091 5 Li pz 7548 7549 Vector 65 Occ=0.000000D+00 E= 3.016404D-01 7550 MO Center= -4.0D-01, -1.4D-01, 9.4D-02, r^2= 9.3D+00 7551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7552 ----- ------------ --------------- ----- ------------ --------------- 7553 24 1.054684 1 Li dxx 141 -1.054517 7 Li dxx 7554 27 -0.779104 1 Li dyy 115 0.778945 6 Li dyy 7555 117 -0.575011 6 Li dzz 146 0.575066 7 Li dzz 7556 28 0.566530 1 Li dyz 145 -0.566605 7 Li dyz 7557 7 0.510635 1 Li px 124 -0.509547 7 Li px 7558 7559 Vector 66 Occ=0.000000D+00 E= 3.016405D-01 7560 MO Center= 2.7D-01, 3.0D-01, 3.2D-01, r^2= 9.2D+00 7561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7562 ----- ------------ --------------- ----- ------------ --------------- 7563 117 0.924451 6 Li dzz 146 -0.924478 7 Li dzz 7564 86 -0.895372 5 Li dyy 144 0.895472 7 Li dyy 7565 83 0.856779 5 Li dxx 112 -0.856851 6 Li dxx 7566 113 -0.496670 6 Li dxy 142 0.496668 7 Li dxy 7567 85 0.481236 5 Li dxz 143 -0.481225 7 Li dxz 7568 7569 Vector 67 Occ=0.000000D+00 E= 3.060466D-01 7570 MO Center= -2.9D-01, -3.0D-01, -1.0D+00, r^2= 1.7D+01 7571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7572 ----- ------------ --------------- ----- ------------ --------------- 7573 14 48.453247 1 Li s 73 -36.306016 5 Li s 7574 6 -12.153739 1 Li s 65 9.102448 5 Li s 7575 102 -7.138114 6 Li s 7 -6.611893 1 Li px 7576 8 -6.528399 1 Li py 9 -5.383299 1 Li pz 7577 66 -5.380315 5 Li px 67 -5.296703 5 Li py 7578 7579 Vector 68 Occ=0.000000D+00 E= 3.060515D-01 7580 MO Center= 6.3D-01, -6.1D-02, 2.0D-02, r^2= 1.8D+01 7581 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7582 ----- ------------ --------------- ----- ------------ --------------- 7583 102 -39.520420 6 Li s 73 37.694894 5 Li s 7584 14 20.445268 1 Li s 131 -18.619833 7 Li s 7585 94 9.905224 6 Li s 65 -9.444725 5 Li s 7586 97 -6.280174 6 Li pz 68 -6.093497 5 Li pz 7587 6 -5.127473 1 Li s 105 4.825683 6 Li pz 7588 7589 Vector 69 Occ=0.000000D+00 E= 3.060567D-01 7590 MO Center= -3.5D-01, 3.6D-01, 1.0D+00, r^2= 1.7D+01 7591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7592 ----- ------------ --------------- ----- ------------ --------------- 7593 131 49.392488 7 Li s 102 -34.614862 6 Li s 7594 123 -12.376436 7 Li s 94 8.672874 6 Li s 7595 73 -8.460738 5 Li s 124 -6.684770 7 Li px 7596 125 6.602256 7 Li py 14 -6.316848 1 Li s 7597 126 5.575936 7 Li pz 95 -5.191078 6 Li px 7598 7599 Vector 70 Occ=0.000000D+00 E= 3.577276D-01 7600 MO Center= 3.5D-02, -4.4D-02, -1.8D-01, r^2= 9.9D+00 7601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7602 ----- ------------ --------------- ----- ------------ --------------- 7603 127 14.311847 7 Li s 98 -11.535445 6 Li s 7604 123 3.607123 7 Li s 53 -3.067249 4 H s 7605 94 -2.907527 6 Li s 52 2.857998 4 H s 7606 69 -2.702420 5 Li s 131 -2.689031 7 Li s 7607 128 2.647111 7 Li px 124 2.550502 7 Li px 7608 7609 Vector 71 Occ=0.000000D+00 E= 3.577279D-01 7610 MO Center= -1.6D-01, -8.3D-02, 5.3D-02, r^2= 9.9D+00 7611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7612 ----- ------------ --------------- ----- ------------ --------------- 7613 69 14.879676 5 Li s 98 -9.865547 6 Li s 7614 127 -5.141414 7 Li s 65 3.750246 5 Li s 7615 33 -3.188907 2 H s 32 2.971028 2 H s 7616 73 -2.798203 5 Li s 72 2.771067 5 Li pz 7617 68 2.656685 5 Li pz 67 -2.538596 5 Li py 7618 7619 Vector 72 Occ=0.000000D+00 E= 3.577394D-01 7620 MO Center= 1.3D-01, 1.3D-01, 1.3D-01, r^2= 9.9D+00 7621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7622 ----- ------------ --------------- ----- ------------ --------------- 7623 10 16.092489 1 Li s 69 -5.493973 5 Li s 7624 98 -5.339146 6 Li s 127 -5.257866 7 Li s 7625 6 4.055465 1 Li s 150 -3.448747 8 H s 7626 149 3.211852 8 H s 14 -3.008294 1 Li s 7627 7 2.754394 1 Li px 8 2.753508 1 Li py 7628 7629 Vector 73 Occ=0.000000D+00 E= 3.658315D-01 7630 MO Center= -3.1D-02, 3.1D-02, -4.6D-01, r^2= 1.5D+01 7631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7632 ----- ------------ --------------- ----- ------------ --------------- 7633 9 5.551928 1 Li pz 68 -5.548631 5 Li pz 7634 7 -3.011773 1 Li px 124 3.009142 7 Li px 7635 13 -2.986827 1 Li pz 72 2.994859 5 Li pz 7636 67 -2.921369 5 Li py 125 2.919768 7 Li py 7637 25 -2.769975 1 Li dxy 84 2.772173 5 Li dxy 7638 7639 Vector 74 Occ=0.000000D+00 E= 3.658318D-01 7640 MO Center= -2.1D-01, -2.7D-01, 7.1D-02, r^2= 1.5D+01 7641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7642 ----- ------------ --------------- ----- ------------ --------------- 7643 8 -4.844146 1 Li py 96 4.841496 6 Li py 7644 7 4.562895 1 Li px 124 -4.560022 7 Li px 7645 66 -2.651607 5 Li px 95 2.652423 6 Li px 7646 12 2.605571 1 Li py 100 -2.612442 6 Li py 7647 11 -2.453781 1 Li px 128 2.460521 7 Li px 7648 7649 Vector 75 Occ=0.000000D+00 E= 3.658323D-01 7650 MO Center= 2.4D-01, 2.4D-01, 3.9D-01, r^2= 1.5D+01 7651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7652 ----- ------------ --------------- ----- ------------ --------------- 7653 97 5.108752 6 Li pz 126 -5.108222 7 Li pz 7654 66 4.115828 5 Li px 67 -4.094837 5 Li py 7655 95 -4.114580 6 Li px 125 4.093212 7 Li py 7656 101 -2.748619 6 Li pz 130 2.749340 7 Li pz 7657 113 -2.547372 6 Li dxy 142 2.547561 7 Li dxy 7658 7659 Vector 76 Occ=0.000000D+00 E= 3.667055D-01 7660 MO Center= -4.1D-04, -5.5D-04, 7.1D-05, r^2= 1.1D+01 7661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7662 ----- ------------ --------------- ----- ------------ --------------- 7663 29 1.102592 1 Li dzz 88 1.106031 5 Li dzz 7664 117 1.104160 6 Li dzz 146 1.104587 7 Li dzz 7665 24 -0.583735 1 Li dxx 83 -0.585644 5 Li dxx 7666 112 -0.583852 6 Li dxx 141 -0.585713 7 Li dxx 7667 27 -0.518876 1 Li dyy 86 -0.520383 5 Li dyy 7668 7669 Vector 77 Occ=0.000000D+00 E= 3.667055D-01 7670 MO Center= -1.5D-04, -1.3D-04, -9.3D-04, r^2= 1.1D+01 7671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7672 ----- ------------ --------------- ----- ------------ --------------- 7673 27 -0.973389 1 Li dyy 86 -0.974236 5 Li dyy 7674 115 -0.976964 6 Li dyy 144 -0.976170 7 Li dyy 7675 24 0.935764 1 Li dxx 83 0.936669 5 Li dxx 7676 112 0.938524 6 Li dxx 141 0.939391 7 Li dxx 7677 96 -0.339477 6 Li py 125 0.336294 7 Li py 7678 7679 Vector 78 Occ=0.000000D+00 E= 3.903377D-01 7680 MO Center= 2.8D-01, 3.1D-01, 3.2D-01, r^2= 1.1D+01 7681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7682 ----- ------------ --------------- ----- ------------ --------------- 7683 14 12.958650 1 Li s 149 7.097681 8 H s 7684 73 -4.852569 5 Li s 102 -4.423198 6 Li s 7685 131 -3.682905 7 Li s 10 2.720648 1 Li s 7686 32 -2.657963 2 H s 42 -2.422410 3 H s 7687 52 -2.017285 4 H s 124 -1.763062 7 Li px 7688 7689 Vector 79 Occ=0.000000D+00 E= 3.903386D-01 7690 MO Center= -4.4D-01, -6.7D-02, 5.5D-02, r^2= 1.1D+01 7691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7692 ----- ------------ --------------- ----- ------------ --------------- 7693 73 11.214905 5 Li s 102 -9.788193 6 Li s 7694 32 6.138838 2 H s 42 -5.357880 3 H s 7695 69 2.352967 5 Li s 98 -2.053345 6 Li s 7696 9 -1.819295 1 Li pz 131 -1.779710 7 Li s 7697 126 -1.711877 7 Li pz 125 1.642905 7 Li py 7698 7699 Vector 80 Occ=0.000000D+00 E= 3.903388D-01 7700 MO Center= 1.6D-01, -2.4D-01, -3.8D-01, r^2= 1.1D+01 7701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7702 ----- ------------ --------------- ----- ------------ --------------- 7703 131 12.326929 7 Li s 102 -7.298973 6 Li s 7704 52 6.746423 4 H s 73 -4.394206 5 Li s 7705 42 -3.994787 3 H s 127 2.584986 7 Li s 7706 32 -2.405070 2 H s 7 -1.914311 1 Li px 7707 67 1.601979 5 Li py 66 -1.532140 5 Li px 7708 7709 Vector 81 Occ=0.000000D+00 E= 4.250734D-01 7710 MO Center= -3.5D-05, -4.1D-05, -3.9D-05, r^2= 1.4D+01 7711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7712 ----- ------------ --------------- ----- ------------ --------------- 7713 10 2.925776 1 Li s 69 2.924820 5 Li s 7714 98 2.924771 6 Li s 127 2.924759 7 Li s 7715 33 -2.147065 2 H s 43 -2.147070 3 H s 7716 53 -2.147075 4 H s 150 -2.147133 8 H s 7717 6 2.112873 1 Li s 65 2.112708 5 Li s 7718 7719 Vector 82 Occ=0.000000D+00 E= 4.575507D-01 7720 MO Center= -8.8D-02, -2.4D-02, 2.0D-02, r^2= 1.1D+01 7721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7722 ----- ------------ --------------- ----- ------------ --------------- 7723 73 17.388787 5 Li s 102 -13.502100 6 Li s 7724 69 5.002841 5 Li s 98 -3.884308 6 Li s 7725 32 3.677532 2 H s 131 -3.466877 7 Li s 7726 33 -2.966357 2 H s 42 -2.855530 3 H s 7727 65 -2.431618 5 Li s 43 2.303280 3 H s 7728 7729 Vector 83 Occ=0.000000D+00 E= 4.575512D-01 7730 MO Center= 2.3D-02, -3.6D-02, -7.9D-02, r^2= 1.1D+01 7731 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7732 ----- ------------ --------------- ----- ------------ --------------- 7733 131 17.595677 7 Li s 102 -12.278667 6 Li s 7734 73 -6.009782 5 Li s 127 5.061095 7 Li s 7735 52 3.720819 4 H s 98 -3.532014 6 Li s 7736 53 -3.001234 4 H s 42 -2.596657 3 H s 7737 123 -2.460400 7 Li s 43 2.094488 3 H s 7738 7739 Vector 84 Occ=0.000000D+00 E= 4.575555D-01 7740 MO Center= 6.5D-02, 6.1D-02, 5.9D-02, r^2= 1.1D+01 7741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7742 ----- ------------ --------------- ----- ------------ --------------- 7743 14 19.292103 1 Li s 131 -7.150617 7 Li s 7744 102 -6.294573 6 Li s 73 -5.846945 5 Li s 7745 10 5.550137 1 Li s 149 4.079471 8 H s 7746 150 -3.290646 8 H s 6 -2.697069 1 Li s 7747 127 -2.057096 7 Li s 17 2.043942 1 Li pz 7748 7749 Vector 85 Occ=0.000000D+00 E= 4.690843D-01 7750 MO Center= 6.1D-05, 6.4D-05, 3.1D-05, r^2= 9.4D+00 7751 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7752 ----- ------------ --------------- ----- ------------ --------------- 7753 8 -1.252872 1 Li py 67 1.253104 5 Li py 7754 96 -1.252989 6 Li py 125 1.253046 7 Li py 7755 7 1.141790 1 Li px 66 -1.142026 5 Li px 7756 95 -1.141963 6 Li px 124 1.141909 7 Li px 7757 27 -1.051440 1 Li dyy 86 -1.051523 5 Li dyy 7758 7759 Vector 86 Occ=0.000000D+00 E= 4.690843D-01 7760 MO Center= 3.3D-05, 2.9D-05, 7.1D-05, r^2= 9.4D+00 7761 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7762 ----- ------------ --------------- ----- ------------ --------------- 7763 9 1.382571 1 Li pz 68 1.382650 5 Li pz 7764 97 -1.382817 6 Li pz 126 -1.382803 7 Li pz 7765 29 1.160291 1 Li dzz 88 1.160244 5 Li dzz 7766 117 1.160379 6 Li dzz 146 1.160361 7 Li dzz 7767 7 -0.787447 1 Li px 66 0.787574 5 Li px 7768 7769 Vector 87 Occ=0.000000D+00 E= 4.981406D-01 7770 MO Center= 7.8D-02, 9.6D-02, -5.2D-02, r^2= 9.4D+00 7771 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7772 ----- ------------ --------------- ----- ------------ --------------- 7773 69 9.571838 5 Li s 127 -4.878865 7 Li s 7774 73 -4.843197 5 Li s 32 -3.886602 2 H s 7775 98 -3.758931 6 Li s 33 3.735565 2 H s 7776 131 2.468299 7 Li s 86 -2.380678 5 Li dyy 7777 83 -2.367997 5 Li dxx 88 -2.335981 5 Li dzz 7778 7779 Vector 88 Occ=0.000000D+00 E= 4.981408D-01 7780 MO Center= 6.6D-03, -5.8D-03, 1.2D-01, r^2= 9.4D+00 7781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7782 ----- ------------ --------------- ----- ------------ --------------- 7783 98 8.254431 6 Li s 127 -7.851526 7 Li s 7784 102 -4.177206 6 Li s 131 3.972452 7 Li s 7785 42 -3.351774 3 H s 43 3.221516 3 H s 7786 52 3.188130 4 H s 53 -3.064228 4 H s 7787 117 -2.094330 6 Li dzz 96 -2.030502 6 Li py 7788 7789 Vector 89 Occ=0.000000D+00 E= 4.981412D-01 7790 MO Center= -8.4D-02, -9.1D-02, -7.2D-02, r^2= 9.4D+00 7791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7792 ----- ------------ --------------- ----- ------------ --------------- 7793 10 9.841032 1 Li s 14 -4.971135 1 Li s 7794 149 -3.995120 8 H s 98 -3.943432 6 Li s 7795 150 3.839931 8 H s 127 -3.516331 7 Li s 7796 24 -2.430571 1 Li dxx 27 -2.435394 1 Li dyy 7797 29 -2.417670 1 Li dzz 69 -2.380837 5 Li s 7798 7799 Vector 90 Occ=0.000000D+00 E= 5.216151D-01 7800 MO Center= 4.7D-05, 3.9D-05, 4.7D-05, r^2= 1.1D+01 7801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7802 ----- ------------ --------------- ----- ------------ --------------- 7803 33 8.647924 2 H s 43 8.647909 3 H s 7804 53 8.647949 4 H s 150 8.648231 8 H s 7805 10 -6.058717 1 Li s 69 -6.058581 5 Li s 7806 98 -6.058590 6 Li s 127 -6.058601 7 Li s 7807 32 -3.898896 2 H s 42 -3.898922 3 H s 7808 7809 7810 center of mass 7811 -------------- 7812 x = 0.00000001 y = -0.00000003 z = -0.00000008 7813 7814 moments of inertia (a.u.) 7815 ------------------ 7816 191.369587303410 0.000023805513 0.000020815177 7817 0.000023805513 191.369588108508 0.000021541096 7818 0.000020815177 0.000021541096 191.369586537672 7819 7820 Multipole analysis of the density 7821 --------------------------------- 7822 7823 L x y z total alpha beta nuclear 7824 - - - - ----- ----- ---- ------- 7825 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 7826 7827 1 1 0 0 -0.000001 -0.000001 -0.000001 0.000000 7828 1 0 1 0 -0.000002 -0.000001 -0.000001 -0.000000 7829 1 0 0 1 -0.000003 -0.000001 -0.000001 -0.000001 7830 7831 2 2 0 0 -15.721138 -32.710931 -32.710931 49.700724 7832 2 1 1 0 -0.000010 0.000001 0.000001 -0.000011 7833 2 1 0 1 -0.000008 0.000001 0.000001 -0.000010 7834 2 0 2 0 -15.721138 -32.710931 -32.710931 49.700724 7835 2 0 1 1 -0.000005 0.000003 0.000003 -0.000011 7836 2 0 0 2 -15.721138 -32.710931 -32.710931 49.700724 7837 7838 7839 7840 NWChem DFT Gradient Module 7841 -------------------------- 7842 7843 7844 7845 charge = 0.00 7846 wavefunction = closed shell 7847 7848 7849 7850 DFT ENERGY GRADIENTS 7851 7852 atom coordinates gradient 7853 x y z x y z 7854 1 li -1.689684 -1.689684 -1.689684 0.004457 0.004457 0.004457 7855 2 h -1.964709 -1.964709 1.964709 -0.000839 -0.000839 0.000839 7856 3 h -1.964709 1.964709 -1.964709 -0.000839 0.000839 -0.000839 7857 4 h 1.964709 -1.964709 -1.964709 0.000839 -0.000839 -0.000839 7858 5 li 1.689684 1.689684 -1.689685 -0.004457 -0.004457 0.004457 7859 6 li 1.689684 -1.689685 1.689684 -0.004457 0.004457 -0.004457 7860 7 li -1.689685 1.689684 1.689684 0.004457 -0.004457 -0.004457 7861 8 h 1.964709 1.964709 1.964709 0.000839 0.000839 0.000839 7862 7863 ---------------------------------------- 7864 | Time | 1-e(secs) | 2-e(secs) | 7865 ---------------------------------------- 7866 | CPU | 0.01 | 6.83 | 7867 ---------------------------------------- 7868 | WALL | 0.01 | 6.83 | 7869 ---------------------------------------- 7870 7871 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 7872 ---- ---------------- -------- -------- -------- -------- -------- -------- 7873@ 3 -32.15820779 -1.5D-03 0.00446 0.00321 0.01690 0.02373 190.4 7874 7875 7876 7877 NWChem DFT Module 7878 ----------------- 7879 7880 7881 7882 7883 Summary of "ao basis" -> "ao basis" (cartesian) 7884 ------------------------------------------------------------------------------ 7885 Tag Description Shells Functions and Types 7886 ---------------- ------------------------------ ------ --------------------- 7887 li 6-311++G(2d,2p) 11 29 5s4p2d 7888 h 6-311++G(2d,2p) 6 10 4s2p 7889 7890 7891 Caching 1-el integrals 7892 7893 General Information 7894 ------------------- 7895 SCF calculation type: DFT 7896 Wavefunction type: closed shell. 7897 No. of atoms : 8 7898 No. of electrons : 16 7899 Alpha electrons : 8 7900 Beta electrons : 8 7901 Charge : 0 7902 Spin multiplicity: 1 7903 Use of symmetry is: off; symmetry adaption is: off 7904 Maximum number of iterations: *** 7905 This is a Direct SCF calculation. 7906 AO basis - number of functions: 156 7907 number of shells: 68 7908 Convergence on energy requested: 1.00D-06 7909 Convergence on density requested: 1.00D-05 7910 Convergence on gradient requested: 5.00D-04 7911 7912 XC Information 7913 -------------- 7914 M05 metaGGA Exchange Functional 1.000 7915 7916 Grid Information 7917 ---------------- 7918 Grid used for XC integration: medium 7919 Radial quadrature: Mura-Knowles 7920 Angular quadrature: Lebedev. 7921 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7922 --- ---------- --------- --------- --------- 7923 li 1.45 49 23.0 434 7924 h 0.35 45 17.0 434 7925 Grid pruning is: on 7926 Number of quadrature shells: 376 7927 Spatial weights used: Erf1 7928 7929 Convergence Information 7930 ----------------------- 7931 Convergence aids based upon iterative change in 7932 total energy or number of iterations. 7933 Levelshifting, if invoked, occurs when the 7934 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7935 DIIS, if invoked, will attempt to extrapolate 7936 using up to (NFOCK): 10 stored Fock matrices. 7937 7938 Damping( 0%) Levelshifting(0.5) DIIS 7939 --------------- ------------------- --------------- 7940 dE on: start ASAP start 7941 dE off: 2 iters *** iters *** iters 7942 7943 7944 Screening Tolerance Information 7945 ------------------------------- 7946 Density screening/tol_rho: 1.00D-10 7947 AO Gaussian exp screening on grid/accAOfunc: 14 7948 CD Gaussian exp screening on grid/accCDfunc: 20 7949 XC Gaussian exp screening on grid/accXCfunc: 20 7950 Schwarz screening/accCoul: 1.00D-08 7951 7952 7953 Loading old vectors from job with title : 7954 7955 7956 7957 Time after variat. SCF: 188.8 7958 Time prior to 1st pass: 188.8 7959 7960 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 7961 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7962 Max. records in memory = 16 Max. recs in file = 253312716 7963 7964 Grid integrated density: 16.000182163521 7965 Requested integration accuracy: 0.10E-05 7966 7967 Memory utilization after 1st SCF pass: 7968 Heap Space remaining (MW): 12.88 12882468 7969 Stack Space remaining (MW): 13.11 13106180 7970 7971 convergence iter energy DeltaE RMS-Dens Diis-err time 7972 ---------------- ----- ----------------- --------- --------- --------- ------ 7973 d= 0,ls=0.0,diis 1 -32.1591307481 -5.57D+01 6.02D-03 4.69D-03 192.0 7974 Grid integrated density: 16.000177321577 7975 Requested integration accuracy: 0.10E-05 7976 d= 0,ls=0.0,diis 2 -32.1591933985 -6.27D-05 4.88D-03 2.63D-03 195.2 7977 Grid integrated density: 16.000183022130 7978 Requested integration accuracy: 0.10E-05 7979 d= 0,ls=0.0,diis 3 -32.1598758060 -6.82D-04 1.39D-03 4.63D-04 198.3 7980 Grid integrated density: 16.000181153454 7981 Requested integration accuracy: 0.10E-05 7982 d= 0,ls=0.0,diis 4 -32.1600649525 -1.89D-04 6.46D-04 1.55D-05 201.5 7983 Grid integrated density: 16.000181464519 7984 Requested integration accuracy: 0.10E-05 7985 d= 0,ls=0.0,diis 5 -32.1600685949 -3.64D-06 2.91D-04 6.72D-07 204.6 7986 Grid integrated density: 16.000181422563 7987 Requested integration accuracy: 0.10E-05 7988 d= 0,ls=0.0,diis 6 -32.1600687887 -1.94D-07 1.54D-04 9.76D-08 207.8 7989 Grid integrated density: 16.000181469208 7990 Requested integration accuracy: 0.10E-05 7991 d= 0,ls=0.0,diis 7 -32.1600688155 -2.67D-08 1.03D-05 2.06D-09 210.9 7992 Grid integrated density: 16.000181463148 7993 Requested integration accuracy: 0.10E-05 7994 d= 0,ls=0.0,diis 8 -32.1600688161 -6.58D-10 9.77D-07 6.25D-11 214.1 7995 7996 7997 Total DFT energy = -32.160068816133 7998 One electron energy = -89.010218764687 7999 Coulomb energy = 41.949391858057 8000 Exchange-Corr. energy = -8.616821973803 8001 Nuclear repulsion energy = 23.517580064300 8002 8003 Numeric. integr. density = 16.000181463148 8004 8005 Total iterative time = 25.2s 8006 8007 8008 8009 DFT Final Molecular Orbital Analysis 8010 ------------------------------------ 8011 8012 Vector 1 Occ=2.000000D+00 E=-1.765407D+00 8013 MO Center= -1.1D-05, -1.1D-05, -3.7D-05, r^2= 2.7D+00 8014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8015 ----- ------------ --------------- ----- ------------ --------------- 8016 1 0.311179 1 Li s 60 0.311172 5 Li s 8017 89 0.311163 6 Li s 118 0.311163 7 Li s 8018 2 0.201478 1 Li s 61 0.201474 5 Li s 8019 90 0.201468 6 Li s 119 0.201468 7 Li s 8020 8021 Vector 2 Occ=2.000000D+00 E=-1.764516D+00 8022 MO Center= -3.9D-01, -3.9D-01, -8.4D-01, r^2= 1.7D+00 8023 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8024 ----- ------------ --------------- ----- ------------ --------------- 8025 1 0.516177 1 Li s 2 0.328774 1 Li s 8026 60 -0.322812 5 Li s 61 -0.205612 5 Li s 8027 14 0.169576 1 Li s 8028 8029 Vector 3 Occ=2.000000D+00 E=-1.764516D+00 8030 MO Center= 3.7D-01, 4.0D-01, -8.9D-02, r^2= 2.4D+00 8031 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8032 ----- ------------ --------------- ----- ------------ --------------- 8033 60 0.433328 5 Li s 118 -0.301533 7 Li s 8034 89 -0.291697 6 Li s 61 0.276005 5 Li s 8035 119 -0.192059 7 Li s 90 -0.185794 6 Li s 8036 1 0.159881 1 Li s 8037 8038 Vector 4 Occ=2.000000D+00 E=-1.764516D+00 8039 MO Center= 1.4D-02, -1.4D-02, 9.3D-01, r^2= 1.9D+00 8040 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8041 ----- ------------ --------------- ----- ------------ --------------- 8042 89 0.444425 6 Li s 118 -0.437953 7 Li s 8043 90 0.283073 6 Li s 119 -0.278950 7 Li s 8044 8045 Vector 5 Occ=2.000000D+00 E=-2.150970D-01 8046 MO Center= -1.0D-06, -1.4D-06, -1.5D-06, r^2= 3.7D+00 8047 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8048 ----- ------------ --------------- ----- ------------ --------------- 8049 6 0.149128 1 Li s 65 0.149141 5 Li s 8050 94 0.149141 6 Li s 123 0.149142 7 Li s 8051 32 0.147758 2 H s 42 0.147758 3 H s 8052 52 0.147759 4 H s 149 0.147756 8 H s 8053 33 -0.143531 2 H s 43 -0.143530 3 H s 8054 8055 Vector 6 Occ=2.000000D+00 E=-1.625116D-01 8056 MO Center= 4.6D-01, -7.8D-01, -4.7D-01, r^2= 3.6D+00 8057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8058 ----- ------------ --------------- ----- ------------ --------------- 8059 131 0.773812 7 Li s 73 -0.416461 5 Li s 8060 51 0.263695 4 H s 52 0.256099 4 H s 8061 102 -0.181360 6 Li s 14 -0.175992 1 Li s 8062 50 0.171190 4 H s 8063 8064 Vector 7 Occ=2.000000D+00 E=-1.625116D-01 8065 MO Center= -8.6D-01, 2.9D-01, -3.1D-01, r^2= 3.7D+00 8066 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8067 ----- ------------ --------------- ----- ------------ --------------- 8068 102 0.735879 6 Li s 73 -0.520509 5 Li s 8069 41 0.250743 3 H s 42 0.243521 3 H s 8070 31 -0.177329 2 H s 32 -0.172223 2 H s 8071 40 0.162782 3 H s 8072 8073 Vector 8 Occ=2.000000D+00 E=-1.625115D-01 8074 MO Center= 4.0D-01, 4.9D-01, 7.7D-01, r^2= 3.6D+00 8075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8076 ----- ------------ --------------- ----- ------------ --------------- 8077 14 0.770853 1 Li s 73 -0.429008 5 Li s 8078 148 0.261437 8 H s 149 0.253925 8 H s 8079 102 -0.230523 6 Li s 147 0.169727 8 H s 8080 8081 Vector 9 Occ=0.000000D+00 E=-5.898131D-02 8082 MO Center= -1.2D-05, -1.8D-05, -3.6D-05, r^2= 1.5D+01 8083 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8084 ----- ------------ --------------- ----- ------------ --------------- 8085 10 0.437712 1 Li s 69 0.438041 5 Li s 8086 98 0.438173 6 Li s 127 0.438211 7 Li s 8087 33 -0.236951 2 H s 43 -0.236964 3 H s 8088 53 -0.236967 4 H s 150 -0.236912 8 H s 8089 8090 Vector 10 Occ=0.000000D+00 E=-5.066269D-02 8091 MO Center= -9.1D-01, -9.5D-01, -1.3D+00, r^2= 1.1D+01 8092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8093 ----- ------------ --------------- ----- ------------ --------------- 8094 10 1.862223 1 Li s 69 -0.860849 5 Li s 8095 14 0.703980 1 Li s 98 -0.531056 6 Li s 8096 127 -0.470309 7 Li s 73 -0.325180 5 Li s 8097 150 0.226268 8 H s 102 -0.200752 6 Li s 8098 131 -0.178054 7 Li s 6 0.175208 1 Li s 8099 8100 Vector 11 Occ=0.000000D+00 E=-5.066235D-02 8101 MO Center= 1.2D+00, 6.7D-01, -3.2D-01, r^2= 1.2D+01 8102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8103 ----- ------------ --------------- ----- ------------ --------------- 8104 69 1.660610 5 Li s 98 -1.143055 6 Li s 8105 127 -0.765757 7 Li s 73 0.621950 5 Li s 8106 102 -0.428399 6 Li s 131 -0.286998 7 Li s 8107 10 0.248237 1 Li s 33 0.201817 2 H s 8108 65 0.156332 5 Li s 8109 8110 Vector 12 Occ=0.000000D+00 E=-5.066223D-02 8111 MO Center= -2.6D-01, 2.8D-01, 1.6D+00, r^2= 1.2D+01 8112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8113 ----- ------------ --------------- ----- ------------ --------------- 8114 127 1.651174 7 Li s 98 -1.394792 6 Li s 8115 131 0.617276 7 Li s 102 -0.521530 6 Li s 8116 53 0.200732 4 H s 69 -0.188519 5 Li s 8117 43 -0.169546 3 H s 123 0.155469 7 Li s 8118 8119 Vector 13 Occ=0.000000D+00 E=-7.195958D-03 8120 MO Center= 1.3D-05, 1.6D-05, 1.7D-05, r^2= 2.0D+01 8121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8122 ----- ------------ --------------- ----- ------------ --------------- 8123 11 0.381496 1 Li px 70 -0.381728 5 Li px 8124 99 -0.381757 6 Li px 128 0.381468 7 Li px 8125 12 -0.291420 1 Li py 71 0.291497 5 Li py 8126 100 -0.291409 6 Li py 129 0.291641 7 Li py 8127 74 -0.163108 5 Li px 103 -0.163369 6 Li px 8128 8129 Vector 14 Occ=0.000000D+00 E=-7.195952D-03 8130 MO Center= 8.0D-06, 7.9D-06, 7.4D-06, r^2= 2.0D+01 8131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8132 ----- ------------ --------------- ----- ------------ --------------- 8133 13 0.388431 1 Li pz 72 0.388256 5 Li pz 8134 101 -0.388917 6 Li pz 130 -0.388863 7 Li pz 8135 12 -0.272204 1 Li py 71 0.272688 5 Li py 8136 100 -0.272124 6 Li py 129 0.272403 7 Li py 8137 105 -0.167092 6 Li pz 134 -0.166652 7 Li pz 8138 8139 Vector 15 Occ=0.000000D+00 E= 4.366927D-03 8140 MO Center= 1.3D+00, 1.3D+00, 1.5D+00, r^2= 4.0D+01 8141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8142 ----- ------------ --------------- ----- ------------ --------------- 8143 14 24.209070 1 Li s 73 -9.689171 5 Li s 8144 102 -7.531772 6 Li s 131 -6.988148 7 Li s 8145 15 2.432772 1 Li px 16 2.405060 1 Li py 8146 17 2.295463 1 Li pz 74 1.506477 5 Li px 8147 75 1.478271 5 Li py 103 1.370284 6 Li px 8148 8149 Vector 16 Occ=0.000000D+00 E= 4.374323D-03 8150 MO Center= -1.6D+00, -9.3D-01, 5.1D-01, r^2= 4.1D+01 8151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8152 ----- ------------ --------------- ----- ------------ --------------- 8153 73 21.829693 5 Li s 102 -14.381148 6 Li s 8154 131 -9.086020 7 Li s 76 2.609621 5 Li pz 8155 105 2.129973 6 Li pz 75 -2.046458 5 Li py 8156 134 1.794528 7 Li pz 74 -1.772199 5 Li px 8157 14 1.637465 1 Li s 104 -1.578058 6 Li py 8158 8159 Vector 17 Occ=0.000000D+00 E= 4.375810D-03 8160 MO Center= 3.3D-01, -3.7D-01, -2.0D+00, r^2= 4.1D+01 8161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8162 ----- ------------ --------------- ----- ------------ --------------- 8163 131 21.071309 7 Li s 102 -17.682814 6 Li s 8164 73 -2.836069 5 Li s 132 2.408249 7 Li px 8165 133 -2.284018 7 Li py 103 2.187640 6 Li px 8166 104 -2.073912 6 Li py 134 -1.511657 7 Li pz 8167 74 1.244591 5 Li px 15 1.023734 1 Li px 8168 8169 Vector 18 Occ=0.000000D+00 E= 1.040455D-02 8170 MO Center= -2.4D-03, -2.7D-03, -3.8D-03, r^2= 7.9D+01 8171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8172 ----- ------------ --------------- ----- ------------ --------------- 8173 15 0.669436 1 Li px 16 0.669690 1 Li py 8174 17 0.670831 1 Li pz 76 0.659933 5 Li pz 8175 74 -0.653800 5 Li px 75 -0.653556 5 Li py 8176 104 0.656200 6 Li py 132 0.655426 7 Li px 8177 103 -0.651262 6 Li px 105 -0.649850 6 Li pz 8178 8179 Vector 19 Occ=0.000000D+00 E= 1.619363D-02 8180 MO Center= -2.1D+00, -2.2D+00, -2.6D+00, r^2= 8.0D+01 8181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8182 ----- ------------ --------------- ----- ------------ --------------- 8183 14 79.952254 1 Li s 73 -33.493436 5 Li s 8184 102 -24.633221 6 Li s 131 -21.823026 7 Li s 8185 15 9.094161 1 Li px 16 8.998122 1 Li py 8186 17 8.699265 1 Li pz 74 4.994402 5 Li px 8187 75 4.894869 5 Li py 103 4.220051 6 Li px 8188 8189 Vector 20 Occ=0.000000D+00 E= 1.621335D-02 8190 MO Center= 2.9D+00, 1.3D+00, -7.6D-01, r^2= 8.5D+01 8191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8192 ----- ------------ --------------- ----- ------------ --------------- 8193 73 71.538726 5 Li s 102 -50.930167 6 Li s 8194 131 -27.408777 7 Li s 76 9.101672 5 Li pz 8195 75 -7.855972 5 Li py 105 7.245598 6 Li pz 8196 74 -7.030226 5 Li px 14 6.800938 1 Li s 8197 104 -6.070073 6 Li py 134 5.177675 7 Li pz 8198 8199 Vector 21 Occ=0.000000D+00 E= 1.621843D-02 8200 MO Center= -7.6D-01, 8.7D-01, 3.4D+00, r^2= 8.3D+01 8201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8202 ----- ------------ --------------- ----- ------------ --------------- 8203 131 71.740673 7 Li s 102 -56.383449 6 Li s 8204 73 -12.377171 5 Li s 132 8.784331 7 Li px 8205 133 -8.417555 7 Li py 103 7.395265 6 Li px 8206 104 -7.092138 6 Li py 134 -6.857640 7 Li pz 8207 105 4.422189 6 Li pz 74 3.509899 5 Li px 8208 8209 Vector 22 Occ=0.000000D+00 E= 2.831357D-02 8210 MO Center= -5.2D-03, -3.2D-03, 2.6D-03, r^2= 7.4D+01 8211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8212 ----- ------------ --------------- ----- ------------ --------------- 8213 105 -1.196386 6 Li pz 134 -1.192941 7 Li pz 8214 17 1.137414 1 Li pz 76 1.102370 5 Li pz 8215 75 0.718464 5 Li py 16 -0.698014 1 Li py 8216 133 0.693178 7 Li py 104 -0.660878 6 Li py 8217 74 0.486085 5 Li px 15 -0.471893 1 Li px 8218 8219 Vector 23 Occ=0.000000D+00 E= 2.831358D-02 8220 MO Center= 3.6D-04, -9.3D-04, -5.4D-03, r^2= 7.4D+01 8221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8222 ----- ------------ --------------- ----- ------------ --------------- 8223 103 -1.096011 6 Li px 74 -1.084700 5 Li px 8224 15 1.064404 1 Li px 132 1.027110 7 Li px 8225 133 0.966163 7 Li py 75 0.950504 5 Li py 8226 16 -0.929685 1 Li py 104 -0.899459 6 Li py 8227 128 -0.351102 7 Li px 11 -0.346043 1 Li px 8228 8229 Vector 24 Occ=0.000000D+00 E= 2.862365D-02 8230 MO Center= 4.0D-01, 1.1D-01, 1.6D-01, r^2= 8.1D+01 8231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8232 ----- ------------ --------------- ----- ------------ --------------- 8233 73 10.463377 5 Li s 76 7.968988 5 Li pz 8234 102 -8.003690 6 Li s 104 -7.078158 6 Li py 8235 17 -6.692382 1 Li pz 16 5.519696 1 Li py 8236 133 -3.662814 7 Li py 103 -3.353991 6 Li px 8237 74 2.978223 5 Li px 134 2.790873 7 Li pz 8238 8239 Vector 25 Occ=0.000000D+00 E= 2.862400D-02 8240 MO Center= -1.4D-01, 2.5D-01, 5.5D-01, r^2= 8.1D+01 8241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8242 ----- ------------ --------------- ----- ------------ --------------- 8243 131 9.922807 7 Li s 132 8.651243 7 Li px 8244 15 -6.913908 1 Li px 102 -6.652418 6 Li s 8245 104 -5.030275 6 Li py 73 -4.667275 5 Li s 8246 105 -4.583464 6 Li pz 16 4.223525 1 Li py 8247 134 4.084037 7 Li pz 76 -3.577297 5 Li pz 8248 8249 Vector 26 Occ=0.000000D+00 E= 2.863125D-02 8250 MO Center= 3.4D-01, 3.1D-01, 2.4D-01, r^2= 8.2D+01 8251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8252 ----- ------------ --------------- ----- ------------ --------------- 8253 74 6.686839 5 Li px 103 -6.702893 6 Li px 8254 75 -6.420267 5 Li py 133 6.433746 7 Li py 8255 105 5.423476 6 Li pz 134 -5.431988 7 Li pz 8256 16 1.258558 1 Li py 104 -1.245573 6 Li py 8257 15 -0.998852 1 Li px 132 0.983134 7 Li px 8258 8259 Vector 27 Occ=0.000000D+00 E= 2.901549D-02 8260 MO Center= 1.1D+00, 1.1D+00, 1.0D+00, r^2= 7.2D+01 8261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8262 ----- ------------ --------------- ----- ------------ --------------- 8263 14 90.409590 1 Li s 73 -34.269057 5 Li s 8264 102 -28.875502 6 Li s 131 -27.244674 7 Li s 8265 15 8.610249 1 Li px 16 8.461570 1 Li py 8266 17 7.864653 1 Li pz 74 5.110661 5 Li px 8267 75 5.057428 5 Li py 103 4.547763 6 Li px 8268 8269 Vector 28 Occ=0.000000D+00 E= 2.907389D-02 8270 MO Center= -1.6D+00, -1.2D+00, 8.5D-02, r^2= 7.1D+01 8271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8272 ----- ------------ --------------- ----- ------------ --------------- 8273 73 82.376926 5 Li s 102 -51.582460 6 Li s 8274 131 -35.355629 7 Li s 76 8.131355 5 Li pz 8275 75 -7.665759 5 Li py 105 7.267318 6 Li pz 8276 74 -6.889888 5 Li px 134 6.057845 7 Li pz 8277 17 5.234709 1 Li pz 104 -4.757500 6 Li py 8278 8279 Vector 29 Occ=0.000000D+00 E= 2.908648D-02 8280 MO Center= -1.1D-01, -5.5D-01, -2.1D+00, r^2= 7.1D+01 8281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8282 ----- ------------ --------------- ----- ------------ --------------- 8283 131 77.891950 7 Li s 102 -67.515400 6 Li s 8284 73 -8.820247 5 Li s 133 -8.110257 7 Li py 8285 103 7.727185 6 Li px 132 7.447589 7 Li px 8286 104 -6.573378 6 Li py 134 -5.875029 7 Li pz 8287 15 4.275073 1 Li px 105 4.286067 6 Li pz 8288 8289 Vector 30 Occ=0.000000D+00 E= 2.981546D-02 8290 MO Center= 1.8D-02, 2.1D-02, 3.1D-02, r^2= 5.4D+01 8291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8292 ----- ------------ --------------- ----- ------------ --------------- 8293 134 1.224298 7 Li pz 105 1.217341 6 Li pz 8294 133 1.206571 7 Li py 103 1.194544 6 Li px 8295 74 1.168837 5 Li px 75 1.173897 5 Li py 8296 132 -1.133831 7 Li px 104 -1.122345 6 Li py 8297 10 1.097504 1 Li s 76 -1.082347 5 Li pz 8298 8299 Vector 31 Occ=0.000000D+00 E= 5.217421D-02 8300 MO Center= -5.6D-01, -5.8D-01, -6.9D-01, r^2= 6.5D+01 8301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8302 ----- ------------ --------------- ----- ------------ --------------- 8303 14 125.775215 1 Li s 73 -51.728787 5 Li s 8304 102 -38.990774 6 Li s 131 -35.055413 7 Li s 8305 15 13.401701 1 Li px 16 13.271144 1 Li py 8306 17 12.858765 1 Li pz 10 8.934425 1 Li s 8307 74 7.299401 5 Li px 75 7.167180 5 Li py 8308 8309 Vector 32 Occ=0.000000D+00 E= 5.225777D-02 8310 MO Center= 7.4D-01, 3.6D-01, -2.2D-01, r^2= 6.6D+01 8311 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8312 ----- ------------ --------------- ----- ------------ --------------- 8313 73 113.816631 5 Li s 102 -79.237560 6 Li s 8314 131 -44.445357 7 Li s 76 13.536696 5 Li pz 8315 75 -11.700640 5 Li py 105 10.673323 6 Li pz 8316 74 -10.532753 5 Li px 14 9.866313 1 Li s 8317 104 -8.864939 6 Li py 69 8.100222 5 Li s 8318 8319 Vector 33 Occ=0.000000D+00 E= 5.227778D-02 8320 MO Center= -2.0D-01, 2.1D-01, 8.9D-01, r^2= 6.6D+01 8321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8322 ----- ------------ --------------- ----- ------------ --------------- 8323 131 113.049316 7 Li s 102 -90.453697 6 Li s 8324 73 -18.467322 5 Li s 132 12.989902 7 Li px 8325 133 -12.479741 7 Li py 103 11.099752 6 Li px 8326 104 -10.644992 6 Li py 134 -10.059694 7 Li pz 8327 127 8.027447 7 Li s 105 6.682596 6 Li pz 8328 8329 Vector 34 Occ=0.000000D+00 E= 5.552182D-02 8330 MO Center= 6.1D-02, -4.7D-02, -4.5D-01, r^2= 4.0D+01 8331 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8332 ----- ------------ --------------- ----- ------------ --------------- 8333 17 5.093409 1 Li pz 76 -4.993377 5 Li pz 8334 16 -2.918091 1 Li py 74 -2.927490 5 Li px 8335 103 2.835777 6 Li px 104 2.805181 6 Li py 8336 72 2.736556 5 Li pz 13 -2.716683 1 Li pz 8337 75 -2.384527 5 Li py 15 -2.284669 1 Li px 8338 8339 Vector 35 Occ=0.000000D+00 E= 5.552204D-02 8340 MO Center= -2.5D-01, -1.5D-01, 5.9D-02, r^2= 4.0D+01 8341 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8342 ----- ------------ --------------- ----- ------------ --------------- 8343 15 4.502950 1 Li px 132 -4.345394 7 Li px 8344 16 -4.084754 1 Li py 104 3.949103 6 Li py 8345 133 -2.833400 7 Li py 75 2.697725 5 Li py 8346 103 2.430074 6 Li px 128 2.401535 7 Li px 8347 11 -2.370375 1 Li px 74 -2.272464 5 Li px 8348 8349 Vector 36 Occ=0.000000D+00 E= 5.552234D-02 8350 MO Center= 2.0D-01, 2.1D-01, 4.2D-01, r^2= 4.0D+01 8351 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8352 ----- ------------ --------------- ----- ------------ --------------- 8353 105 4.845522 6 Li pz 134 -4.838665 7 Li pz 8354 75 -3.704778 5 Li py 133 3.643171 7 Li py 8355 74 3.592019 5 Li px 103 -3.537201 6 Li px 8356 101 -2.569055 6 Li pz 130 2.570516 7 Li pz 8357 129 -1.977203 7 Li py 71 1.964568 5 Li py 8358 8359 Vector 37 Occ=0.000000D+00 E= 6.281811D-02 8360 MO Center= -5.2D-02, 5.7D-02, 3.9D-01, r^2= 2.6D+01 8361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8362 ----- ------------ --------------- ----- ------------ --------------- 8363 127 19.779102 7 Li s 98 -17.222656 6 Li s 8364 53 4.748268 4 H s 128 4.343433 7 Li px 8365 129 -4.288115 7 Li py 43 -4.134320 3 H s 8366 99 3.852860 6 Li px 130 -3.853485 7 Li pz 8367 100 -3.801354 6 Li py 101 3.217200 6 Li pz 8368 8369 Vector 38 Occ=0.000000D+00 E= 6.281935D-02 8370 MO Center= 3.0D-01, 2.0D-01, -1.0D-01, r^2= 2.6D+01 8371 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8372 ----- ------------ --------------- ----- ------------ --------------- 8373 69 20.887964 5 Li s 98 -13.123999 6 Li s 8374 127 -9.083432 7 Li s 33 5.013390 2 H s 8375 72 4.634639 5 Li pz 71 -4.333541 5 Li py 8376 70 -4.216681 5 Li px 43 -3.150974 3 H s 8377 101 3.149882 6 Li pz 100 -2.851145 6 Li py 8378 8379 Vector 39 Occ=0.000000D+00 E= 6.282704D-02 8380 MO Center= -2.5D-01, -2.5D-01, -2.9D-01, r^2= 2.6D+01 8381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8382 ----- ------------ --------------- ----- ------------ --------------- 8383 10 22.762706 1 Li s 69 -8.861620 5 Li s 8384 98 -7.127631 6 Li s 127 -6.777195 7 Li s 8385 150 5.462123 8 H s 11 4.811743 1 Li px 8386 12 4.801791 1 Li py 13 4.753695 1 Li pz 8387 70 2.156894 5 Li px 71 2.146795 5 Li py 8388 8389 Vector 40 Occ=0.000000D+00 E= 7.262085D-02 8390 MO Center= -5.6D-04, -6.5D-04, -5.5D-04, r^2= 3.5D+01 8391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8392 ----- ------------ --------------- ----- ------------ --------------- 8393 33 3.045844 2 H s 43 3.045420 3 H s 8394 53 3.045261 4 H s 150 3.045137 8 H s 8395 10 -2.383521 1 Li s 69 -2.382153 5 Li s 8396 98 -2.382511 6 Li s 127 -2.382915 7 Li s 8397 11 -1.608866 1 Li px 12 -1.608846 1 Li py 8398 8399 Vector 41 Occ=0.000000D+00 E= 9.436415D-02 8400 MO Center= -6.6D-04, -6.6D-04, -6.0D-05, r^2= 2.4D+01 8401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8402 ----- ------------ --------------- ----- ------------ --------------- 8403 11 0.852712 1 Li px 70 -0.852183 5 Li px 8404 99 -0.851759 6 Li px 128 0.853384 7 Li px 8405 12 -0.655773 1 Li py 71 0.654816 5 Li py 8406 100 -0.656027 6 Li py 129 0.654219 7 Li py 8407 103 0.527471 6 Li px 15 -0.524522 1 Li px 8408 8409 Vector 42 Occ=0.000000D+00 E= 9.436416D-02 8410 MO Center= 1.6D-04, 1.4D-04, -8.6D-04, r^2= 2.4D+01 8411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8412 ----- ------------ --------------- ----- ------------ --------------- 8413 13 0.871415 1 Li pz 72 0.870892 5 Li pz 8414 101 -0.869705 6 Li pz 130 -0.869913 7 Li pz 8415 12 -0.605521 1 Li py 71 0.606152 5 Li py 8416 100 -0.606400 6 Li py 129 0.606355 7 Li py 8417 105 0.538554 6 Li pz 134 0.537795 7 Li pz 8418 8419 Vector 43 Occ=0.000000D+00 E= 9.771197D-02 8420 MO Center= -9.3D-01, -9.6D-01, -1.1D+00, r^2= 3.7D+01 8421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8422 ----- ------------ --------------- ----- ------------ --------------- 8423 14 97.855769 1 Li s 73 -39.477065 5 Li s 8424 102 -30.399810 6 Li s 131 -27.886125 7 Li s 8425 15 9.569257 1 Li px 16 9.469866 1 Li py 8426 17 9.110179 1 Li pz 74 5.454712 5 Li px 8427 75 5.356107 5 Li py 103 4.823115 6 Li px 8428 8429 Vector 44 Occ=0.000000D+00 E= 9.777396D-02 8430 MO Center= 1.1D+00, 6.3D-01, -3.6D-01, r^2= 3.8D+01 8431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8432 ----- ------------ --------------- ----- ------------ --------------- 8433 73 89.244759 5 Li s 102 -60.013976 6 Li s 8434 131 -36.202284 7 Li s 76 9.975661 5 Li pz 8435 75 -8.289446 5 Li py 105 7.936850 6 Li pz 8436 74 -7.353777 5 Li px 14 6.998809 1 Li s 8437 134 6.282283 7 Li pz 104 -6.233281 6 Li py 8438 8439 Vector 45 Occ=0.000000D+00 E= 9.778759D-02 8440 MO Center= -2.4D-01, 2.7D-01, 1.4D+00, r^2= 3.8D+01 8441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8442 ----- ------------ --------------- ----- ------------ --------------- 8443 131 87.221604 7 Li s 102 -71.886222 6 Li s 8444 73 -12.748705 5 Li s 132 9.365853 7 Li px 8445 133 -8.976154 7 Li py 103 8.318473 6 Li px 8446 104 -7.912722 6 Li py 134 -6.656771 7 Li pz 8447 105 4.395807 6 Li pz 74 4.213350 5 Li px 8448 8449 Vector 46 Occ=0.000000D+00 E= 9.804998D-02 8450 MO Center= 4.3D-02, 5.4D-02, 7.8D-02, r^2= 3.9D+01 8451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8452 ----- ------------ --------------- ----- ------------ --------------- 8453 43 4.129602 3 H s 53 4.140735 4 H s 8454 33 4.104485 2 H s 150 3.997562 8 H s 8455 14 2.892392 1 Li s 131 -2.449206 7 Li s 8456 102 -2.029126 6 Li s 101 1.256051 6 Li pz 8457 130 1.261967 7 Li pz 129 1.253142 7 Li py 8458 8459 Vector 47 Occ=0.000000D+00 E= 1.177118D-01 8460 MO Center= -6.4D-05, -1.5D-04, -1.4D-04, r^2= 2.6D+01 8461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8462 ----- ------------ --------------- ----- ------------ --------------- 8463 33 11.539901 2 H s 43 11.538161 3 H s 8464 53 11.537753 4 H s 150 11.535730 8 H s 8465 10 -9.590718 1 Li s 69 -9.607657 5 Li s 8466 98 -9.598712 6 Li s 127 -9.596180 7 Li s 8467 11 -2.693167 1 Li px 12 -2.693409 1 Li py 8468 8469 Vector 48 Occ=0.000000D+00 E= 1.224320D-01 8470 MO Center= 1.6D-01, 1.7D-01, 3.0D-01, r^2= 2.6D+01 8471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8472 ----- ------------ --------------- ----- ------------ --------------- 8473 10 29.861606 1 Li s 69 -16.898151 5 Li s 8474 98 -7.049968 6 Li s 127 -5.901628 7 Li s 8475 11 5.508563 1 Li px 12 5.389603 1 Li py 8476 150 -5.389406 8 H s 13 4.369796 1 Li pz 8477 70 4.193066 5 Li px 71 4.074192 5 Li py 8478 8479 Vector 49 Occ=0.000000D+00 E= 1.224470D-01 8480 MO Center= -2.3D-01, -9.8D-02, 3.9D-02, r^2= 2.6D+01 8481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8482 ----- ------------ --------------- ----- ------------ --------------- 8483 69 25.475998 5 Li s 98 -20.066624 6 Li s 8484 127 -12.602619 7 Li s 10 7.187526 1 Li s 8485 72 5.966407 5 Li pz 101 5.418729 6 Li pz 8486 130 4.661513 7 Li pz 33 -4.594777 2 H s 8487 13 4.111681 1 Li pz 71 -3.917820 5 Li py 8488 8489 Vector 50 Occ=0.000000D+00 E= 1.224566D-01 8490 MO Center= 6.9D-02, -7.4D-02, -3.4D-01, r^2= 2.6D+01 8491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8492 ----- ------------ --------------- ----- ------------ --------------- 8493 127 27.443051 7 Li s 98 -22.233187 6 Li s 8494 128 5.442744 7 Li px 129 -5.270351 7 Li py 8495 53 -4.951831 4 H s 99 4.914230 6 Li px 8496 100 -4.741294 6 Li py 43 4.010410 3 H s 8497 69 -3.437134 5 Li s 130 -3.323861 7 Li pz 8498 8499 Vector 51 Occ=0.000000D+00 E= 1.592944D-01 8500 MO Center= 3.0D-02, -3.2D-02, -3.9D-01, r^2= 2.1D+01 8501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8502 ----- ------------ --------------- ----- ------------ --------------- 8503 13 3.119293 1 Li pz 72 -3.120341 5 Li pz 8504 17 -2.708014 1 Li pz 76 2.705838 5 Li pz 8505 9 -1.933899 1 Li pz 68 1.932845 5 Li pz 8506 12 -1.725488 1 Li py 100 1.726204 6 Li py 8507 70 -1.640620 5 Li px 99 1.641350 6 Li px 8508 8509 Vector 52 Occ=0.000000D+00 E= 1.592944D-01 8510 MO Center= -2.8D-01, -2.2D-01, 1.1D-01, r^2= 2.1D+01 8511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8512 ----- ------------ --------------- ----- ------------ --------------- 8513 11 2.794536 1 Li px 128 -2.795688 7 Li px 8514 12 -2.601159 1 Li py 100 2.602038 6 Li py 8515 15 -2.427889 1 Li px 132 2.423205 7 Li px 8516 16 2.259403 1 Li py 104 -2.255312 6 Li py 8517 7 -1.732952 1 Li px 124 1.731456 7 Li px 8518 8519 Vector 53 Occ=0.000000D+00 E= 1.592946D-01 8520 MO Center= 2.5D-01, 2.5D-01, 2.8D-01, r^2= 2.1D+01 8521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8522 ----- ------------ --------------- ----- ------------ --------------- 8523 101 2.640118 6 Li pz 130 -2.640167 7 Li pz 8524 71 -2.513608 5 Li py 129 2.513844 7 Li py 8525 70 2.490635 5 Li px 99 -2.490828 6 Li px 8526 105 -2.292952 6 Li pz 134 2.292833 7 Li pz 8527 75 2.182851 5 Li py 133 -2.182168 7 Li py 8528 8529 Vector 54 Occ=0.000000D+00 E= 1.692757D-01 8530 MO Center= -4.5D-02, -4.7D-02, -4.9D-02, r^2= 1.9D+01 8531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8532 ----- ------------ --------------- ----- ------------ --------------- 8533 14 34.000761 1 Li s 73 -12.215914 5 Li s 8534 102 -11.430209 6 Li s 131 -10.354813 7 Li s 8535 150 -5.946274 8 H s 10 -5.103031 1 Li s 8536 15 3.748976 1 Li px 16 3.717325 1 Li py 8537 17 3.693193 1 Li pz 149 2.319908 8 H s 8538 8539 Vector 55 Occ=0.000000D+00 E= 1.692847D-01 8540 MO Center= 6.8D-02, 1.5D-02, -1.2D-02, r^2= 1.9D+01 8541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8542 ----- ------------ --------------- ----- ------------ --------------- 8543 73 30.051768 5 Li s 102 -24.675686 6 Li s 8544 131 -6.042979 7 Li s 33 -5.247836 2 H s 8545 69 -4.500631 5 Li s 43 4.308632 3 H s 8546 98 3.694281 6 Li s 76 3.598761 5 Li pz 8547 75 -3.404519 5 Li py 105 3.117935 6 Li pz 8548 8549 Vector 56 Occ=0.000000D+00 E= 1.692856D-01 8550 MO Center= -2.2D-02, 3.3D-02, 6.2D-02, r^2= 1.9D+01 8551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8552 ----- ------------ --------------- ----- ------------ --------------- 8553 131 31.909462 7 Li s 102 -20.545735 6 Li s 8554 73 -10.427028 5 Li s 53 -5.570690 4 H s 8555 127 -4.775601 7 Li s 132 3.772424 7 Li px 8556 43 3.586669 3 H s 133 -3.497357 7 Li py 8557 134 -3.201605 7 Li pz 98 3.074508 6 Li s 8558 8559 Vector 57 Occ=0.000000D+00 E= 1.929340D-01 8560 MO Center= 4.8D-02, 5.3D-02, 7.6D-02, r^2= 1.9D+01 8561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8562 ----- ------------ --------------- ----- ------------ --------------- 8563 14 45.481383 1 Li s 73 -22.903198 5 Li s 8564 10 13.662489 1 Li s 102 -12.985633 6 Li s 8565 131 -9.592744 7 Li s 69 -6.878556 5 Li s 8566 6 -5.926661 1 Li s 15 4.731517 1 Li px 8567 16 4.617375 1 Li py 17 4.283385 1 Li pz 8568 8569 Vector 58 Occ=0.000000D+00 E= 1.929383D-01 8570 MO Center= -7.9D-02, -1.7D-02, 1.0D-02, r^2= 1.9D+01 8571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8572 ----- ------------ --------------- ----- ------------ --------------- 8573 73 39.068265 5 Li s 102 -33.302199 6 Li s 8574 131 -13.140221 7 Li s 69 11.712715 5 Li s 8575 98 -9.991600 6 Li s 14 7.374098 1 Li s 8576 65 -5.080624 5 Li s 76 4.586157 5 Li pz 8577 94 4.332998 6 Li s 105 4.141515 6 Li pz 8578 8579 Vector 59 Occ=0.000000D+00 E= 1.929408D-01 8580 MO Center= 3.1D-02, -3.6D-02, -8.7D-02, r^2= 1.9D+01 8581 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8582 ----- ------------ --------------- ----- ------------ --------------- 8583 131 43.390811 7 Li s 102 -29.481501 6 Li s 8584 127 13.010855 7 Li s 73 -9.747175 5 Li s 8585 98 -8.839993 6 Li s 123 -5.642558 7 Li s 8586 132 4.679064 7 Li px 133 -4.494386 7 Li py 8587 14 -4.162091 1 Li s 94 3.833245 6 Li s 8588 8589 Vector 60 Occ=0.000000D+00 E= 1.943515D-01 8590 MO Center= 9.0D-05, 1.4D-04, -1.6D-05, r^2= 1.3D+01 8591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8592 ----- ------------ --------------- ----- ------------ --------------- 8593 33 9.450821 2 H s 43 9.450932 3 H s 8594 53 9.450938 4 H s 150 9.450612 8 H s 8595 10 -6.724520 1 Li s 69 -6.737313 5 Li s 8596 98 -6.731207 6 Li s 127 -6.733839 7 Li s 8597 11 -1.615745 1 Li px 12 -1.615429 1 Li py 8598 8599 Vector 61 Occ=0.000000D+00 E= 2.839372D-01 8600 MO Center= -4.4D-05, -4.9D-05, -8.4D-06, r^2= 1.3D+01 8601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8602 ----- ------------ --------------- ----- ------------ --------------- 8603 33 3.500566 2 H s 43 3.500605 3 H s 8604 53 3.500613 4 H s 150 3.500453 8 H s 8605 10 -2.478805 1 Li s 69 -2.479889 5 Li s 8606 98 -2.479830 6 Li s 127 -2.479938 7 Li s 8607 32 -1.840033 2 H s 42 -1.839998 3 H s 8608 8609 Vector 62 Occ=0.000000D+00 E= 2.890110D-01 8610 MO Center= -7.5D-06, 2.2D-07, 1.5D-05, r^2= 1.0D+01 8611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8612 ----- ------------ --------------- ----- ------------ --------------- 8613 25 0.855730 1 Li dxy 84 0.855765 5 Li dxy 8614 113 -0.855735 6 Li dxy 142 -0.855791 7 Li dxy 8615 26 -0.597710 1 Li dxz 85 0.597726 5 Li dxz 8616 114 -0.597875 6 Li dxz 143 0.597868 7 Li dxz 8617 9 0.496021 1 Li pz 68 0.496056 5 Li pz 8618 8619 Vector 63 Occ=0.000000D+00 E= 2.890110D-01 8620 MO Center= 7.4D-06, -3.9D-07, -1.7D-05, r^2= 1.0D+01 8621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8622 ----- ------------ --------------- ----- ------------ --------------- 8623 28 0.839143 1 Li dyz 87 -0.839245 5 Li dyz 8624 116 -0.839179 6 Li dyz 145 0.839265 7 Li dyz 8625 26 -0.642956 1 Li dxz 85 0.643070 5 Li dxz 8626 114 -0.643046 6 Li dxz 143 0.642947 7 Li dxz 8627 7 0.486305 1 Li px 66 -0.486099 5 Li px 8628 8629 Vector 64 Occ=0.000000D+00 E= 2.979150D-01 8630 MO Center= 1.4D-01, -1.6D-01, -3.9D-01, r^2= 9.4D+00 8631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8632 ----- ------------ --------------- ----- ------------ --------------- 8633 29 1.051235 1 Li dzz 88 -1.051318 5 Li dzz 8634 27 -0.759789 1 Li dyy 115 0.759760 6 Li dyy 8635 83 0.696269 5 Li dxx 112 -0.696317 6 Li dxx 8636 9 0.609914 1 Li pz 68 -0.610337 5 Li pz 8637 25 0.454331 1 Li dxy 84 -0.454350 5 Li dxy 8638 8639 Vector 65 Occ=0.000000D+00 E= 2.979150D-01 8640 MO Center= -3.6D-01, -9.0D-02, 5.1D-02, r^2= 9.5D+00 8641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8642 ----- ------------ --------------- ----- ------------ --------------- 8643 24 1.044771 1 Li dxx 141 -1.044641 7 Li dxx 8644 27 -0.759965 1 Li dyy 115 0.759824 6 Li dyy 8645 7 0.606430 1 Li px 124 -0.605743 7 Li px 8646 86 -0.570698 5 Li dyy 144 0.570860 7 Li dyy 8647 117 -0.474021 6 Li dzz 146 0.474019 7 Li dzz 8648 8649 Vector 66 Occ=0.000000D+00 E= 2.979151D-01 8650 MO Center= 2.2D-01, 2.5D-01, 3.4D-01, r^2= 9.4D+00 8651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8652 ----- ------------ --------------- ----- ------------ --------------- 8653 117 0.980988 6 Li dzz 146 -0.981023 7 Li dzz 8654 86 -0.859825 5 Li dyy 144 0.859920 7 Li dyy 8655 83 0.790250 5 Li dxx 112 -0.790319 6 Li dxx 8656 97 -0.568986 6 Li pz 126 0.569177 7 Li pz 8657 67 0.498806 5 Li py 125 -0.499326 7 Li py 8658 8659 Vector 67 Occ=0.000000D+00 E= 3.057705D-01 8660 MO Center= -5.5D-01, -5.9D-01, -9.0D-01, r^2= 1.8D+01 8661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8662 ----- ------------ --------------- ----- ------------ --------------- 8663 14 48.742379 1 Li s 73 -25.179814 5 Li s 8664 102 -12.918303 6 Li s 6 -11.648667 1 Li s 8665 131 -10.644390 7 Li s 7 -6.758773 1 Li px 8666 8 -6.658789 1 Li py 9 -6.119628 1 Li pz 8667 65 6.017820 5 Li s 15 4.852341 1 Li px 8668 8669 Vector 68 Occ=0.000000D+00 E= 3.057853D-01 8670 MO Center= 8.0D-01, 3.2D-01, -1.5D-01, r^2= 1.9D+01 8671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8672 ----- ------------ --------------- ----- ------------ --------------- 8673 73 42.301894 5 Li s 102 -32.917447 6 Li s 8674 131 -18.461205 7 Li s 65 -10.098739 5 Li s 8675 14 9.076749 1 Li s 94 7.860526 6 Li s 8676 68 -6.664166 5 Li pz 97 -5.687627 6 Li pz 8677 67 5.454265 5 Li py 76 4.926199 5 Li pz 8678 8679 Vector 69 Occ=0.000000D+00 E= 3.057933D-01 8680 MO Center= -2.5D-01, 2.7D-01, 1.0D+00, r^2= 1.8D+01 8681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8682 ----- ------------ --------------- ----- ------------ --------------- 8683 131 44.924188 7 Li s 102 -34.950254 6 Li s 8684 123 -10.725017 7 Li s 94 8.343583 6 Li s 8685 73 -6.941397 5 Li s 124 -6.519826 7 Li px 8686 125 6.349275 7 Li py 95 -5.481366 6 Li px 8687 96 5.309147 6 Li py 126 5.118906 7 Li pz 8688 8689 Vector 70 Occ=0.000000D+00 E= 3.578097D-01 8690 MO Center= -8.1D-02, -5.4D-02, 3.5D-02, r^2= 1.0D+01 8691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8692 ----- ------------ --------------- ----- ------------ --------------- 8693 69 12.545430 5 Li s 98 -7.310874 6 Li s 8694 73 -4.914801 5 Li s 127 -4.737937 7 Li s 8695 65 3.365355 5 Li s 33 -3.124788 2 H s 8696 102 2.865321 6 Li s 68 2.648755 5 Li pz 8697 67 -2.449189 5 Li py 66 -2.330534 5 Li px 8698 8699 Vector 71 Occ=0.000000D+00 E= 3.578105D-01 8700 MO Center= 1.1D-02, -1.3D-02, -9.8D-02, r^2= 1.0D+01 8701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8702 ----- ------------ --------------- ----- ------------ --------------- 8703 127 11.393404 7 Li s 98 -10.064478 6 Li s 8704 131 -4.465053 7 Li s 102 3.944047 6 Li s 8705 123 3.056614 7 Li s 53 -2.837741 4 H s 8706 94 -2.700109 6 Li s 43 2.506754 3 H s 8707 124 2.436394 7 Li px 125 -2.352861 7 Li py 8708 8709 Vector 72 Occ=0.000000D+00 E= 3.578165D-01 8710 MO Center= 6.9D-02, 6.7D-02, 6.3D-02, r^2= 1.0D+01 8711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8712 ----- ------------ --------------- ----- ------------ --------------- 8713 10 13.224209 1 Li s 14 -5.167807 1 Li s 8714 127 -4.786786 7 Li s 98 -4.519058 6 Li s 8715 69 -3.917018 5 Li s 6 3.546504 1 Li s 8716 150 -3.293914 8 H s 9 2.632425 1 Li pz 8717 7 2.591799 1 Li px 8 2.604365 1 Li py 8718 8719 Vector 73 Occ=0.000000D+00 E= 3.599206D-01 8720 MO Center= 8.1D-05, 1.2D-05, 3.5D-05, r^2= 1.1D+01 8721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8722 ----- ------------ --------------- ----- ------------ --------------- 8723 24 1.008543 1 Li dxx 83 1.008514 5 Li dxx 8724 112 1.008448 6 Li dxx 141 1.008374 7 Li dxx 8725 27 -0.779702 1 Li dyy 86 -0.779729 5 Li dyy 8726 115 -0.779581 6 Li dyy 144 -0.779578 7 Li dyy 8727 11 0.345596 1 Li px 70 -0.345095 5 Li px 8728 8729 Vector 74 Occ=0.000000D+00 E= 3.599207D-01 8730 MO Center= 7.2D-05, 1.9D-04, 3.4D-04, r^2= 1.1D+01 8731 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8732 ----- ------------ --------------- ----- ------------ --------------- 8733 29 1.032352 1 Li dzz 88 1.032320 5 Li dzz 8734 117 1.032395 6 Li dzz 146 1.032413 7 Li dzz 8735 27 -0.714354 1 Li dyy 86 -0.714280 5 Li dyy 8736 115 -0.714305 6 Li dyy 144 -0.714463 7 Li dyy 8737 13 0.354229 1 Li pz 72 0.355484 5 Li pz 8738 8739 Vector 75 Occ=0.000000D+00 E= 3.787387D-01 8740 MO Center= 2.8D-01, 4.0D-01, 1.7D-01, r^2= 1.5D+01 8741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8742 ----- ------------ --------------- ----- ------------ --------------- 8743 67 4.651634 5 Li py 125 -4.650874 7 Li py 8744 66 -4.123090 5 Li px 95 4.122936 6 Li px 8745 97 -2.986636 6 Li pz 126 2.986152 7 Li pz 8746 71 -2.505907 5 Li py 129 2.506223 7 Li py 8747 85 -2.411133 5 Li dxz 143 2.411264 7 Li dxz 8748 8749 Vector 76 Occ=0.000000D+00 E= 3.787388D-01 8750 MO Center= 2.9D-02, -2.3D-02, -4.9D-01, r^2= 1.5D+01 8751 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8752 ----- ------------ --------------- ----- ------------ --------------- 8753 9 5.052513 1 Li pz 68 -5.049669 5 Li pz 8754 66 -2.976399 5 Li px 95 2.974670 6 Li px 8755 7 -2.713360 1 Li px 13 -2.721034 1 Li pz 8756 72 2.722627 5 Li pz 124 2.711636 7 Li px 8757 25 -2.617188 1 Li dxy 84 2.619430 5 Li dxy 8758 8759 Vector 77 Occ=0.000000D+00 E= 3.787389D-01 8760 MO Center= -3.1D-01, -3.7D-01, 3.2D-01, r^2= 1.5D+01 8761 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8762 ----- ------------ --------------- ----- ------------ --------------- 8763 8 4.381954 1 Li py 96 -4.380171 6 Li py 8764 97 -4.076899 6 Li pz 126 4.076425 7 Li pz 8765 7 -3.978584 1 Li px 124 3.976998 7 Li px 8766 12 -2.359954 1 Li py 100 2.361340 6 Li py 8767 26 -2.269934 1 Li dxz 114 2.271798 6 Li dxz 8768 8769 Vector 78 Occ=0.000000D+00 E= 3.851734D-01 8770 MO Center= 7.5D-02, -8.1D-02, -6.1D-01, r^2= 1.1D+01 8771 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8772 ----- ------------ --------------- ----- ------------ --------------- 8773 131 9.673749 7 Li s 102 -8.505433 6 Li s 8774 52 6.242849 4 H s 42 -5.489142 3 H s 8775 127 4.286530 7 Li s 98 -3.769062 6 Li s 8776 7 -1.744676 1 Li px 67 1.702316 5 Li py 8777 66 -1.615800 5 Li px 8 1.565212 1 Li py 8778 8779 Vector 79 Occ=0.000000D+00 E= 3.851739D-01 8780 MO Center= -4.4D-01, -3.0D-01, 1.5D-01, r^2= 1.1D+01 8781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8782 ----- ------------ --------------- ----- ------------ --------------- 8783 73 10.101229 5 Li s 32 6.518428 2 H s 8784 102 -6.459759 6 Li s 131 -4.687314 7 Li s 8785 69 4.476554 5 Li s 42 -4.169640 3 H s 8786 52 -3.025363 4 H s 98 -2.863621 6 Li s 8787 127 -2.077691 7 Li s 9 -1.909988 1 Li pz 8788 8789 Vector 80 Occ=0.000000D+00 E= 3.851756D-01 8790 MO Center= 3.7D-01, 3.8D-01, 4.6D-01, r^2= 1.0D+01 8791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8792 ----- ------------ --------------- ----- ------------ --------------- 8793 14 11.136622 1 Li s 149 7.185691 8 H s 8794 10 4.937413 1 Li s 73 -4.715233 5 Li s 8795 102 -3.324604 6 Li s 131 -3.096795 7 Li s 8796 32 -3.044365 2 H s 42 -2.144294 3 H s 8797 69 -2.092074 5 Li s 52 -1.997066 4 H s 8798 8799 Vector 81 Occ=0.000000D+00 E= 4.218365D-01 8800 MO Center= -5.8D-05, -5.5D-05, -4.1D-05, r^2= 1.4D+01 8801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8802 ----- ------------ --------------- ----- ------------ --------------- 8803 10 2.889408 1 Li s 69 2.888635 5 Li s 8804 98 2.888628 6 Li s 127 2.888601 7 Li s 8805 6 2.154371 1 Li s 65 2.154121 5 Li s 8806 94 2.154124 6 Li s 123 2.154129 7 Li s 8807 33 -2.104125 2 H s 43 -2.104139 3 H s 8808 8809 Vector 82 Occ=0.000000D+00 E= 4.541758D-01 8810 MO Center= 2.6D-02, -1.5D-02, 3.3D-02, r^2= 1.1D+01 8811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8812 ----- ------------ --------------- ----- ------------ --------------- 8813 102 14.165981 6 Li s 131 -7.829965 7 Li s 8814 73 -6.035132 5 Li s 98 5.238469 6 Li s 8815 42 3.378060 3 H s 127 -2.895147 7 Li s 8816 43 -2.802380 3 H s 69 -2.231788 5 Li s 8817 52 -1.867037 4 H s 8 -1.826050 1 Li py 8818 8819 Vector 83 Occ=0.000000D+00 E= 4.541761D-01 8820 MO Center= 3.8D-03, 4.4D-02, -3.3D-03, r^2= 1.1D+01 8821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8822 ----- ------------ --------------- ----- ------------ --------------- 8823 73 12.665879 5 Li s 131 -11.702651 7 Li s 8824 69 4.683623 5 Li s 127 -4.327370 7 Li s 8825 32 3.019913 2 H s 52 -2.790590 4 H s 8826 33 -2.505339 2 H s 53 2.315005 4 H s 8827 9 -1.672876 1 Li pz 97 -1.649608 6 Li pz 8828 8829 Vector 84 Occ=0.000000D+00 E= 4.541802D-01 8830 MO Center= -3.0D-02, -2.9D-02, -3.0D-02, r^2= 1.1D+01 8831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8832 ----- ------------ --------------- ----- ------------ --------------- 8833 14 14.964510 1 Li s 10 5.533547 1 Li s 8834 73 -5.202840 5 Li s 131 -5.064310 7 Li s 8835 102 -4.697384 6 Li s 149 3.567522 8 H s 8836 150 -2.959637 8 H s 69 -1.924426 5 Li s 8837 127 -1.872227 7 Li s 98 -1.736679 6 Li s 8838 8839 Vector 85 Occ=0.000000D+00 E= 4.734096D-01 8840 MO Center= 1.3D-05, 1.5D-05, 2.5D-05, r^2= 9.2D+00 8841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8842 ----- ------------ --------------- ----- ------------ --------------- 8843 9 1.201144 1 Li pz 68 1.201148 5 Li pz 8844 97 -1.201360 6 Li pz 126 -1.201362 7 Li pz 8845 29 0.981504 1 Li dzz 88 0.981462 5 Li dzz 8846 117 0.981620 6 Li dzz 146 0.981605 7 Li dzz 8847 8 -0.841279 1 Li py 67 0.841319 5 Li py 8848 8849 Vector 86 Occ=0.000000D+00 E= 4.734096D-01 8850 MO Center= 3.1D-05, 3.1D-05, 2.8D-05, r^2= 9.2D+00 8851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8852 ----- ------------ --------------- ----- ------------ --------------- 8853 7 1.179190 1 Li px 66 -1.179351 5 Li px 8854 95 -1.179330 6 Li px 124 1.179187 7 Li px 8855 24 0.963568 1 Li dxx 83 0.963618 5 Li dxx 8856 112 0.963608 6 Li dxx 141 0.963526 7 Li dxx 8857 8 -0.901294 1 Li py 67 0.901457 5 Li py 8858 8859 Vector 87 Occ=0.000000D+00 E= 4.944481D-01 8860 MO Center= -1.2D-02, 1.4D-02, 6.3D-02, r^2= 9.3D+00 8861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8862 ----- ------------ --------------- ----- ------------ --------------- 8863 127 7.731305 7 Li s 98 -6.276269 6 Li s 8864 131 -6.265950 7 Li s 102 5.086517 6 Li s 8865 52 -3.979415 4 H s 53 3.437033 4 H s 8866 42 3.230458 3 H s 43 -2.790154 3 H s 8867 146 -2.118664 7 Li dzz 144 -1.967069 7 Li dyy 8868 8869 Vector 88 Occ=0.000000D+00 E= 4.944482D-01 8870 MO Center= 4.2D-02, 1.5D-02, -5.8D-03, r^2= 9.3D+00 8871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8872 ----- ------------ --------------- ----- ------------ --------------- 8873 69 7.054408 5 Li s 98 -5.774148 6 Li s 8874 73 -5.715847 5 Li s 102 4.679220 6 Li s 8875 32 -3.630935 2 H s 127 -3.530695 7 Li s 8876 33 3.136053 2 H s 42 2.971979 3 H s 8877 131 2.861133 7 Li s 43 -2.566924 3 H s 8878 8879 Vector 89 Occ=0.000000D+00 E= 4.944483D-01 8880 MO Center= -3.0D-02, -2.9D-02, -5.7D-02, r^2= 9.3D+00 8881 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8882 ----- ------------ --------------- ----- ------------ --------------- 8883 10 8.387368 1 Li s 14 -6.787921 1 Li s 8884 69 -4.931617 5 Li s 149 -4.316339 8 H s 8885 73 3.996004 5 Li s 150 3.728069 8 H s 8886 32 2.538212 2 H s 29 -2.242383 1 Li dzz 8887 33 -2.192288 2 H s 24 -2.149148 1 Li dxx 8888 8889 Vector 90 Occ=0.000000D+00 E= 5.263062D-01 8890 MO Center= -1.5D-06, 2.0D-06, 1.3D-05, r^2= 1.1D+01 8891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8892 ----- ------------ --------------- ----- ------------ --------------- 8893 33 8.464444 2 H s 43 8.464404 3 H s 8894 53 8.464398 4 H s 150 8.464502 8 H s 8895 10 -5.899781 1 Li s 69 -5.899079 5 Li s 8896 98 -5.899001 6 Li s 127 -5.899008 7 Li s 8897 32 -3.910410 2 H s 42 -3.910420 3 H s 8898 8899 8900 center of mass 8901 -------------- 8902 x = -0.00000011 y = -0.00000013 z = -0.00000018 8903 8904 moments of inertia (a.u.) 8905 ------------------ 8906 203.343663465873 0.000016393959 0.000009168987 8907 0.000016393959 203.343670712855 0.000009506492 8908 0.000009168987 0.000009506492 203.343678941916 8909 8910 Multipole analysis of the density 8911 --------------------------------- 8912 8913 L x y z total alpha beta nuclear 8914 - - - - ----- ----- ---- ------- 8915 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 8916 8917 1 1 0 0 -0.000001 -0.000000 -0.000000 -0.000001 8918 1 0 1 0 -0.000002 -0.000000 -0.000000 -0.000002 8919 1 0 0 1 -0.000002 -0.000000 -0.000000 -0.000002 8920 8921 2 2 0 0 -15.491738 -33.841596 -33.841596 52.191455 8922 2 1 1 0 -0.000019 -0.000008 -0.000008 -0.000004 8923 2 1 0 1 -0.000014 -0.000007 -0.000007 0.000000 8924 2 0 2 0 -15.491740 -33.841597 -33.841597 52.191454 8925 2 0 1 1 -0.000012 -0.000005 -0.000005 -0.000001 8926 2 0 0 2 -15.491743 -33.841598 -33.841598 52.191453 8927 8928 Line search: 8929 step= 1.00 grad=-3.5D-03 hess= 1.6D-03 energy= -32.160069 mode=accept 8930 new step= 1.00 predicted energy= -32.160069 8931 8932 -------- 8933 Step 4 8934 -------- 8935 8936 8937 Geometry "geometry" -> "geometry" 8938 --------------------------------- 8939 8940 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 8941 8942 No. Tag Charge X Y Z 8943 ---- ---------------- ---------- -------------- -------------- -------------- 8944 1 li 3.0000 -0.92760722 -0.92760718 -0.92760718 8945 2 h 1.0000 -1.03557137 -1.03557153 1.03557143 8946 3 h 1.0000 -1.03557148 1.03557126 -1.03557174 8947 4 h 1.0000 1.03557109 -1.03557152 -1.03557162 8948 5 li 3.0000 0.92760725 0.92760717 -0.92760751 8949 6 li 3.0000 0.92760730 -0.92760759 0.92760709 8950 7 li 3.0000 -0.92760764 0.92760724 0.92760711 8951 8 h 1.0000 1.03557200 1.03557207 1.03557230 8952 8953 Atomic Mass 8954 ----------- 8955 8956 li 7.016000 8957 h 1.007825 8958 8959 8960 Effective nuclear repulsion energy (a.u.) 23.5175800643 8961 8962 Nuclear Dipole moment (a.u.) 8963 ---------------------------- 8964 X Y Z 8965 ---------------- ---------------- ---------------- 8966 -0.0000012823 -0.0000015138 -0.0000021094 8967 8968 8969 NWChem DFT Module 8970 ----------------- 8971 8972 8973 8974 8975 Summary of "ao basis" -> "ao basis" (cartesian) 8976 ------------------------------------------------------------------------------ 8977 Tag Description Shells Functions and Types 8978 ---------------- ------------------------------ ------ --------------------- 8979 li 6-311++G(2d,2p) 11 29 5s4p2d 8980 h 6-311++G(2d,2p) 6 10 4s2p 8981 8982 8983 8984 The DFT is already converged 8985 8986 Total DFT energy = -32.160068816133 8987 8988 8989 8990 NWChem DFT Gradient Module 8991 -------------------------- 8992 8993 8994 8995 charge = 0.00 8996 wavefunction = closed shell 8997 8998 8999 9000 DFT ENERGY GRADIENTS 9001 9002 atom coordinates gradient 9003 x y z x y z 9004 1 li -1.752923 -1.752923 -1.752923 0.000417 0.000417 0.000417 9005 2 h -1.956946 -1.956946 1.956946 -0.000270 -0.000270 0.000270 9006 3 h -1.956946 1.956946 -1.956947 -0.000270 0.000270 -0.000270 9007 4 h 1.956946 -1.956946 -1.956947 0.000270 -0.000270 -0.000270 9008 5 li 1.752924 1.752923 -1.752924 -0.000417 -0.000417 0.000417 9009 6 li 1.752924 -1.752924 1.752923 -0.000417 0.000417 -0.000417 9010 7 li -1.752924 1.752924 1.752923 0.000417 -0.000417 -0.000417 9011 8 h 1.956947 1.956947 1.956948 0.000270 0.000270 0.000270 9012 9013 ---------------------------------------- 9014 | Time | 1-e(secs) | 2-e(secs) | 9015 ---------------------------------------- 9016 | CPU | 0.01 | 6.77 | 9017 ---------------------------------------- 9018 | WALL | 0.01 | 6.78 | 9019 ---------------------------------------- 9020 9021 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 9022 ---- ---------------- -------- -------- -------- -------- -------- -------- 9023@ 4 -32.16006882 -1.9D-03 0.00042 0.00035 0.04505 0.06324 226.1 9024 ok 9025 9026 9027 NWChem DFT Module 9028 ----------------- 9029 9030 9031 9032 9033 Summary of "ao basis" -> "ao basis" (cartesian) 9034 ------------------------------------------------------------------------------ 9035 Tag Description Shells Functions and Types 9036 ---------------- ------------------------------ ------ --------------------- 9037 li 6-311++G(2d,2p) 11 29 5s4p2d 9038 h 6-311++G(2d,2p) 6 10 4s2p 9039 9040 9041 Caching 1-el integrals 9042 9043 General Information 9044 ------------------- 9045 SCF calculation type: DFT 9046 Wavefunction type: closed shell. 9047 No. of atoms : 8 9048 No. of electrons : 16 9049 Alpha electrons : 8 9050 Beta electrons : 8 9051 Charge : 0 9052 Spin multiplicity: 1 9053 Use of symmetry is: off; symmetry adaption is: off 9054 Maximum number of iterations: *** 9055 This is a Direct SCF calculation. 9056 AO basis - number of functions: 156 9057 number of shells: 68 9058 Convergence on energy requested: 1.00D-06 9059 Convergence on density requested: 1.00D-05 9060 Convergence on gradient requested: 5.00D-04 9061 9062 XC Information 9063 -------------- 9064 M05 metaGGA Exchange Functional 1.000 9065 9066 Grid Information 9067 ---------------- 9068 Grid used for XC integration: medium 9069 Radial quadrature: Mura-Knowles 9070 Angular quadrature: Lebedev. 9071 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9072 --- ---------- --------- --------- --------- 9073 li 1.45 49 23.0 434 9074 h 0.35 45 17.0 434 9075 Grid pruning is: on 9076 Number of quadrature shells: 376 9077 Spatial weights used: Erf1 9078 9079 Convergence Information 9080 ----------------------- 9081 Convergence aids based upon iterative change in 9082 total energy or number of iterations. 9083 Levelshifting, if invoked, occurs when the 9084 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9085 DIIS, if invoked, will attempt to extrapolate 9086 using up to (NFOCK): 10 stored Fock matrices. 9087 9088 Damping( 0%) Levelshifting(0.5) DIIS 9089 --------------- ------------------- --------------- 9090 dE on: start ASAP start 9091 dE off: 2 iters *** iters *** iters 9092 9093 9094 Screening Tolerance Information 9095 ------------------------------- 9096 Density screening/tol_rho: 1.00D-10 9097 AO Gaussian exp screening on grid/accAOfunc: 14 9098 CD Gaussian exp screening on grid/accCDfunc: 20 9099 XC Gaussian exp screening on grid/accXCfunc: 20 9100 Schwarz screening/accCoul: 1.00D-08 9101 9102 9103 Loading old vectors from job with title : 9104 9105 9106 9107 Time after variat. SCF: 224.4 9108 Time prior to 1st pass: 224.4 9109 9110 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 9111 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9112 Max. records in memory = 16 Max. recs in file = 253312716 9113 9114 Grid integrated density: 16.000184155712 9115 Requested integration accuracy: 0.10E-05 9116 9117 Memory utilization after 1st SCF pass: 9118 Heap Space remaining (MW): 12.88 12882468 9119 Stack Space remaining (MW): 13.11 13106180 9120 9121 convergence iter energy DeltaE RMS-Dens Diis-err time 9122 ---------------- ----- ----------------- --------- --------- --------- ------ 9123 d= 0,ls=0.0,diis 1 -32.1600889645 -5.56D+01 5.80D-04 3.65D-05 227.6 9124 Grid integrated density: 16.000183357609 9125 Requested integration accuracy: 0.10E-05 9126 d= 0,ls=0.0,diis 2 -32.1600895390 -5.75D-07 4.54D-04 2.21D-05 230.7 9127 Grid integrated density: 16.000183993759 9128 Requested integration accuracy: 0.10E-05 9129 d= 0,ls=0.0,diis 3 -32.1600956774 -6.14D-06 1.20D-04 3.81D-06 233.9 9130 Grid integrated density: 16.000183830410 9131 Requested integration accuracy: 0.10E-05 9132 d= 0,ls=0.0,diis 4 -32.1600972141 -1.54D-06 4.80D-05 6.43D-08 237.0 9133 Grid integrated density: 16.000183833227 9134 Requested integration accuracy: 0.10E-05 9135 d= 0,ls=0.0,diis 5 -32.1600972330 -1.89D-08 1.89D-05 9.41D-10 240.2 9136 Grid integrated density: 16.000183837261 9137 Requested integration accuracy: 0.10E-05 9138 d= 0,ls=0.0,diis 6 -32.1600972333 -3.43D-10 3.11D-06 1.43D-10 243.3 9139 9140 9141 Total DFT energy = -32.160097233342 9142 One electron energy = -88.952222972118 9143 Coulomb energy = 41.924100371336 9144 Exchange-Corr. energy = -8.616095186020 9145 Nuclear repulsion energy = 23.484120553459 9146 9147 Numeric. integr. density = 16.000183837261 9148 9149 Total iterative time = 18.9s 9150 9151 9152 9153 DFT Final Molecular Orbital Analysis 9154 ------------------------------------ 9155 9156 Vector 1 Occ=2.000000D+00 E=-1.764930D+00 9157 MO Center= 1.3D-05, 2.0D-05, 1.3D-06, r^2= 2.7D+00 9158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9159 ----- ------------ --------------- ----- ------------ --------------- 9160 1 0.311170 1 Li s 60 0.311181 5 Li s 9161 89 0.311175 6 Li s 118 0.311178 7 Li s 9162 2 0.201522 1 Li s 61 0.201529 5 Li s 9163 90 0.201525 6 Li s 119 0.201527 7 Li s 9164 9165 Vector 2 Occ=2.000000D+00 E=-1.764071D+00 9166 MO Center= 3.8D-01, 8.5D-01, -3.2D-01, r^2= 1.8D+00 9167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9168 ----- ------------ --------------- ----- ------------ --------------- 9169 60 0.509198 5 Li s 118 -0.335059 7 Li s 9170 61 0.324416 5 Li s 119 -0.213470 7 Li s 9171 73 0.164415 5 Li s 9172 9173 Vector 3 Occ=2.000000D+00 E=-1.764071D+00 9174 MO Center= 1.8D-01, -1.1D-01, 8.2D-01, r^2= 2.0D+00 9175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9176 ----- ------------ --------------- ----- ------------ --------------- 9177 89 0.461227 6 Li s 118 -0.390784 7 Li s 9178 90 0.293853 6 Li s 119 -0.248973 7 Li s 9179 9180 Vector 4 Occ=2.000000D+00 E=-1.764071D+00 9181 MO Center= -5.6D-01, -7.4D-01, -5.0D-01, r^2= 1.6D+00 9182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9183 ----- ------------ --------------- ----- ------------ --------------- 9184 1 0.533624 1 Li s 2 0.339978 1 Li s 9185 89 -0.253128 6 Li s 14 0.172390 1 Li s 9186 118 -0.164376 7 Li s 90 -0.161271 6 Li s 9187 9188 Vector 5 Occ=2.000000D+00 E=-2.148398D-01 9189 MO Center= -2.6D-07, -4.0D-07, -3.2D-07, r^2= 3.7D+00 9190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9191 ----- ------------ --------------- ----- ------------ --------------- 9192 6 0.149517 1 Li s 65 0.149530 5 Li s 9193 94 0.149530 6 Li s 123 0.149530 7 Li s 9194 32 0.148687 2 H s 42 0.148687 3 H s 9195 52 0.148687 4 H s 149 0.148686 8 H s 9196 33 -0.146445 2 H s 43 -0.146444 3 H s 9197 9198 Vector 6 Occ=2.000000D+00 E=-1.618527D-01 9199 MO Center= 6.8D-01, 6.1D-01, 4.9D-01, r^2= 3.5D+00 9200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9201 ----- ------------ --------------- ----- ------------ --------------- 9202 14 0.785755 1 Li s 131 -0.337186 7 Li s 9203 102 -0.283655 6 Li s 148 0.267220 8 H s 9204 149 0.262293 8 H s 147 0.173484 8 H s 9205 73 -0.164912 5 Li s 9206 9207 Vector 7 Occ=2.000000D+00 E=-1.618526D-01 9208 MO Center= -8.1D-01, -4.2D-01, 3.5D-01, r^2= 3.7D+00 9209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9210 ----- ------------ --------------- ----- ------------ --------------- 9211 73 0.754021 5 Li s 102 -0.466349 6 Li s 9212 31 0.257406 2 H s 32 0.252647 2 H s 9213 131 -0.193151 7 Li s 30 0.167111 2 H s 9214 41 -0.159337 3 H s 42 -0.156390 3 H s 9215 9216 Vector 8 Occ=2.000000D+00 E=-1.618526D-01 9217 MO Center= 1.3D-01, -1.9D-01, -8.4D-01, r^2= 3.8D+00 9218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9219 ----- ------------ --------------- ----- ------------ --------------- 9220 131 0.687656 7 Li s 102 -0.571008 6 Li s 9221 51 0.235019 4 H s 52 0.230669 4 H s 9222 41 -0.195112 3 H s 42 -0.191501 3 H s 9223 73 -0.170629 5 Li s 50 0.152577 4 H s 9224 9225 Vector 9 Occ=0.000000D+00 E=-5.910616D-02 9226 MO Center= -6.0D-06, -1.3D-05, -2.9D-05, r^2= 1.5D+01 9227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9228 ----- ------------ --------------- ----- ------------ --------------- 9229 10 0.443723 1 Li s 69 0.444052 5 Li s 9230 98 0.444191 6 Li s 127 0.444232 7 Li s 9231 33 -0.245128 2 H s 43 -0.245141 3 H s 9232 53 -0.245144 4 H s 150 -0.245087 8 H s 9233 9234 Vector 10 Occ=0.000000D+00 E=-5.078370D-02 9235 MO Center= -8.9D-01, -9.4D-01, -1.3D+00, r^2= 1.1D+01 9236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9237 ----- ------------ --------------- ----- ------------ --------------- 9238 10 1.833451 1 Li s 69 -0.866521 5 Li s 9239 14 0.682904 1 Li s 98 -0.518558 6 Li s 9240 127 -0.448367 7 Li s 73 -0.322561 5 Li s 9241 150 0.227577 8 H s 102 -0.193001 6 Li s 9242 6 0.175285 1 Li s 131 -0.167347 7 Li s 9243 9244 Vector 11 Occ=0.000000D+00 E=-5.078340D-02 9245 MO Center= 1.2D+00, 6.2D-01, -2.9D-01, r^2= 1.2D+01 9246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9247 ----- ------------ --------------- ----- ------------ --------------- 9248 69 1.624856 5 Li s 98 -1.159577 6 Li s 9249 127 -0.727296 7 Li s 73 0.599673 5 Li s 9250 102 -0.428259 6 Li s 131 -0.268736 7 Li s 9251 10 0.262055 1 Li s 33 0.201725 2 H s 9252 65 0.155435 5 Li s 9253 9254 Vector 12 Occ=0.000000D+00 E=-5.078328D-02 9255 MO Center= -3.0D-01, 3.2D-01, 1.6D+00, r^2= 1.2D+01 9256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9257 ----- ------------ --------------- ----- ------------ --------------- 9258 127 1.645166 7 Li s 98 -1.350246 6 Li s 9259 131 0.606115 7 Li s 102 -0.497518 6 Li s 9260 69 -0.214173 5 Li s 53 0.204315 4 H s 9261 43 -0.167665 3 H s 123 0.157405 7 Li s 9262 9263 Vector 13 Occ=0.000000D+00 E=-7.226573D-03 9264 MO Center= 1.5D-05, 1.7D-05, 1.7D-05, r^2= 2.0D+01 9265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9266 ----- ------------ --------------- ----- ------------ --------------- 9267 11 0.381776 1 Li px 70 -0.382011 5 Li px 9268 99 -0.382037 6 Li px 128 0.381768 7 Li px 9269 12 -0.290913 1 Li py 71 0.290950 5 Li py 9270 100 -0.290895 6 Li py 129 0.291081 7 Li py 9271 74 -0.163605 5 Li px 103 -0.163838 6 Li px 9272 9273 Vector 14 Occ=0.000000D+00 E=-7.226568D-03 9274 MO Center= 8.1D-06, 7.9D-06, 8.0D-06, r^2= 2.0D+01 9275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9276 ----- ------------ --------------- ----- ------------ --------------- 9277 13 0.388294 1 Li pz 72 0.388104 5 Li pz 9278 101 -0.388780 6 Li pz 130 -0.388720 7 Li pz 9279 12 -0.272827 1 Li py 71 0.273343 5 Li py 9280 100 -0.272747 6 Li py 129 0.273052 7 Li py 9281 105 -0.167430 6 Li pz 134 -0.166939 7 Li pz 9282 9283 Vector 15 Occ=0.000000D+00 E= 4.258121D-03 9284 MO Center= 1.3D+00, 1.3D+00, 1.5D+00, r^2= 3.9D+01 9285 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9286 ----- ------------ --------------- ----- ------------ --------------- 9287 14 23.600209 1 Li s 73 -9.339633 5 Li s 9288 102 -7.118571 6 Li s 131 -7.142002 7 Li s 9289 15 2.361156 1 Li px 16 2.362062 1 Li py 9290 17 2.248272 1 Li pz 74 1.451534 5 Li px 9291 75 1.452761 5 Li py 103 1.311374 6 Li px 9292 9293 Vector 16 Occ=0.000000D+00 E= 4.264746D-03 9294 MO Center= -1.3D+00, -1.3D+00, 5.6D-01, r^2= 4.1D+01 9295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9296 ----- ------------ --------------- ----- ------------ --------------- 9297 73 21.525686 5 Li s 102 -11.510137 6 Li s 9298 131 -11.562734 7 Li s 76 2.578920 5 Li pz 9299 105 1.936520 6 Li pz 134 1.940554 7 Li pz 9300 74 -1.889648 5 Li px 75 -1.886738 5 Li py 9301 14 1.547182 1 Li s 17 1.298307 1 Li pz 9302 9303 Vector 17 Occ=0.000000D+00 E= 4.265942D-03 9304 MO Center= -3.4D-03, 4.7D-03, -2.1D+00, r^2= 4.1D+01 9305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9306 ----- ------------ --------------- ----- ------------ --------------- 9307 102 19.114574 6 Li s 131 -19.079780 7 Li s 9308 103 -2.211927 6 Li px 104 2.217456 6 Li py 9309 132 -2.214603 7 Li px 133 2.210441 7 Li py 9310 105 -1.213372 6 Li pz 134 1.207500 7 Li pz 9311 75 0.999777 5 Li py 15 -0.994193 1 Li px 9312 9313 Vector 18 Occ=0.000000D+00 E= 1.039657D-02 9314 MO Center= -2.4D-03, -2.2D-03, -3.5D-03, r^2= 7.9D+01 9315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9316 ----- ------------ --------------- ----- ------------ --------------- 9317 15 0.664945 1 Li px 16 0.664771 1 Li py 9318 17 0.665991 1 Li pz 76 0.656252 5 Li pz 9319 74 -0.650566 5 Li px 75 -0.650820 5 Li py 9320 104 0.652255 6 Li py 132 0.653072 7 Li px 9321 103 -0.647852 6 Li px 105 -0.646856 6 Li pz 9322 9323 Vector 19 Occ=0.000000D+00 E= 1.617314D-02 9324 MO Center= -2.3D+00, -2.1D+00, -2.6D+00, r^2= 8.0D+01 9325 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9326 ----- ------------ --------------- ----- ------------ --------------- 9327 14 79.142239 1 Li s 73 -31.642888 5 Li s 9328 131 -26.078400 7 Li s 102 -21.418612 6 Li s 9329 16 9.045107 1 Li py 15 8.884365 1 Li px 9330 17 8.697809 1 Li pz 75 4.837136 5 Li py 9331 74 4.672227 5 Li px 133 4.350751 7 Li py 9332 9333 Vector 20 Occ=0.000000D+00 E= 1.618549D-02 9334 MO Center= 8.5D-01, 3.2D+00, -6.0D-01, r^2= 8.4D+01 9335 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9336 ----- ------------ --------------- ----- ------------ --------------- 9337 73 69.648777 5 Li s 131 -56.045383 7 Li s 9338 102 -18.083312 6 Li s 76 8.820349 5 Li pz 9339 74 -7.983154 5 Li px 134 7.580550 7 Li pz 9340 132 -6.810305 7 Li px 75 -6.640942 5 Li py 9341 14 4.480490 1 Li s 133 4.474741 7 Li py 9342 9343 Vector 21 Occ=0.000000D+00 E= 1.618841D-02 9344 MO Center= 1.4D+00, -1.1D+00, 3.2D+00, r^2= 8.3D+01 9345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9346 ----- ------------ --------------- ----- ------------ --------------- 9347 102 73.922847 6 Li s 131 -49.325542 7 Li s 9348 73 -20.241696 5 Li s 104 9.041102 6 Li py 9349 103 -8.441765 6 Li px 105 -7.402937 6 Li pz 9350 133 6.830534 7 Li py 132 -6.288746 7 Li px 9351 14 -4.355915 1 Li s 75 4.246984 5 Li py 9352 9353 Vector 22 Occ=0.000000D+00 E= 2.834078D-02 9354 MO Center= -7.6D-03, -5.4D-04, 1.7D-03, r^2= 7.4D+01 9355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9356 ----- ------------ --------------- ----- ------------ --------------- 9357 105 1.097064 6 Li pz 134 1.084797 7 Li pz 9358 17 -1.033568 1 Li pz 76 -0.995048 5 Li pz 9359 75 -0.984595 5 Li py 133 -0.963880 7 Li py 9360 16 0.952646 1 Li py 104 0.902385 6 Li py 9361 102 -0.408536 6 Li s 73 0.395101 5 Li s 9362 9363 Vector 23 Occ=0.000000D+00 E= 2.834079D-02 9364 MO Center= 2.1D-03, -3.4D-03, -3.6D-03, r^2= 7.4D+01 9365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9366 ----- ------------ --------------- ----- ------------ --------------- 9367 74 -1.182544 5 Li px 103 -1.184201 6 Li px 9368 15 1.143492 1 Li px 132 1.116658 7 Li px 9369 133 0.683515 7 Li py 16 -0.671708 1 Li py 9370 75 0.664183 5 Li py 104 -0.646676 6 Li py 9371 134 0.505207 7 Li pz 17 -0.495556 1 Li pz 9372 9373 Vector 24 Occ=0.000000D+00 E= 2.858356D-02 9374 MO Center= 4.1D-01, 7.0D-02, 2.4D-01, r^2= 8.1D+01 9375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9376 ----- ------------ --------------- ----- ------------ --------------- 9377 73 10.055886 5 Li s 102 -8.854208 6 Li s 9378 104 -7.538759 6 Li py 76 7.482573 5 Li pz 9379 17 -6.236318 1 Li pz 16 5.870155 1 Li py 9380 133 -3.470358 7 Li py 134 3.251664 7 Li pz 9381 103 -3.081080 6 Li px 74 2.897033 5 Li px 9382 9383 Vector 25 Occ=0.000000D+00 E= 2.858518D-02 9384 MO Center= -1.3D-01, 2.6D-01, 4.7D-01, r^2= 8.1D+01 9385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9386 ----- ------------ --------------- ----- ------------ --------------- 9387 131 9.542171 7 Li s 132 8.548430 7 Li px 9388 15 -6.951918 1 Li px 73 -5.226845 5 Li s 9389 102 -5.138803 6 Li s 105 -4.505090 6 Li pz 9390 76 -4.388135 5 Li pz 104 -4.134469 6 Li py 9391 134 3.830076 7 Li pz 17 3.709642 1 Li pz 9392 9393 Vector 26 Occ=0.000000D+00 E= 2.859151D-02 9394 MO Center= 3.4D-01, 3.1D-01, 2.3D-01, r^2= 8.1D+01 9395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9396 ----- ------------ --------------- ----- ------------ --------------- 9397 74 6.632843 5 Li px 103 -6.657006 6 Li px 9398 75 -6.403825 5 Li py 133 6.406660 7 Li py 9399 105 5.251405 6 Li pz 134 -5.270189 7 Li pz 9400 16 1.367130 1 Li py 104 -1.364767 6 Li py 9401 15 -1.153256 1 Li px 132 1.129291 7 Li px 9402 9403 Vector 27 Occ=0.000000D+00 E= 2.898315D-02 9404 MO Center= 1.1D+00, 1.1D+00, 1.0D+00, r^2= 7.2D+01 9405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9406 ----- ------------ --------------- ----- ------------ --------------- 9407 14 89.359818 1 Li s 73 -32.892413 5 Li s 9408 131 -28.826006 7 Li s 102 -27.620906 6 Li s 9409 16 8.475551 1 Li py 15 8.362002 1 Li px 9410 17 7.883091 1 Li pz 75 4.960684 5 Li py 9411 74 4.917840 5 Li px 133 4.515832 7 Li py 9412 9413 Vector 28 Occ=0.000000D+00 E= 2.903190D-02 9414 MO Center= -1.0D+00, -1.8D+00, 4.5D-02, r^2= 7.1D+01 9415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9416 ----- ------------ --------------- ----- ------------ --------------- 9417 73 80.693626 5 Li s 131 -56.350083 7 Li s 9418 102 -27.686319 6 Li s 76 7.937381 5 Li pz 9419 74 -7.800313 5 Li px 134 7.411575 7 Li pz 9420 75 -6.550548 5 Li py 105 5.516124 6 Li pz 9421 132 -5.332775 7 Li px 17 5.030969 1 Li pz 9422 9423 Vector 29 Occ=0.000000D+00 E= 2.904090D-02 9424 MO Center= -7.1D-01, 1.3D-02, -2.0D+00, r^2= 7.1D+01 9425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9426 ----- ------------ --------------- ----- ------------ --------------- 9427 102 79.575626 6 Li s 131 -62.204008 7 Li s 9428 73 -15.890304 5 Li s 103 -8.022784 6 Li px 9429 104 7.629594 6 Li py 133 7.413971 7 Li py 9430 105 -6.309867 6 Li pz 132 -6.120451 7 Li px 9431 75 4.611929 5 Li py 16 4.409504 1 Li py 9432 9433 Vector 30 Occ=0.000000D+00 E= 2.972627D-02 9434 MO Center= 2.0D-02, 2.0D-02, 3.1D-02, r^2= 5.4D+01 9435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9436 ----- ------------ --------------- ----- ------------ --------------- 9437 105 1.217031 6 Li pz 134 1.216330 7 Li pz 9438 103 1.197274 6 Li px 133 1.196588 7 Li py 9439 74 1.168688 5 Li px 75 1.168406 5 Li py 9440 104 -1.124068 6 Li py 132 -1.123614 7 Li px 9441 10 1.099758 1 Li s 76 -1.079335 5 Li pz 9442 9443 Vector 31 Occ=0.000000D+00 E= 5.212599D-02 9444 MO Center= -5.8D-01, -5.7D-01, -6.9D-01, r^2= 6.5D+01 9445 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9446 ----- ------------ --------------- ----- ------------ --------------- 9447 14 124.554461 1 Li s 73 -50.163337 5 Li s 9448 131 -37.835999 7 Li s 102 -36.554937 6 Li s 9449 15 13.220158 1 Li px 16 13.257861 1 Li py 9450 17 12.817337 1 Li pz 10 8.811781 1 Li s 9451 75 7.105347 5 Li py 74 7.060477 5 Li px 9452 9453 Vector 32 Occ=0.000000D+00 E= 5.219289D-02 9454 MO Center= 5.1D-01, 6.3D-01, -2.5D-01, r^2= 6.6D+01 9455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9456 ----- ------------ --------------- ----- ------------ --------------- 9457 73 114.351205 5 Li s 131 -67.224808 7 Li s 9458 102 -56.255106 6 Li s 76 13.624749 5 Li pz 9459 74 -11.408840 5 Li px 75 -11.040252 5 Li py 9460 134 9.713494 7 Li pz 14 9.128723 1 Li s 9461 105 8.804600 6 Li pz 69 8.110941 5 Li s 9462 9463 Vector 33 Occ=0.000000D+00 E= 5.220629D-02 9464 MO Center= 5.6D-02, -7.6D-02, 9.2D-01, r^2= 6.6D+01 9465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9466 ----- ------------ --------------- ----- ------------ --------------- 9467 102 105.519932 6 Li s 131 -98.399449 7 Li s 9468 104 12.257464 6 Li py 103 -12.074463 6 Li px 9469 133 11.641266 7 Li py 132 -11.512266 7 Li px 9470 105 -8.956197 6 Li pz 134 7.888389 7 Li pz 9471 98 7.469147 6 Li s 127 -6.964038 7 Li s 9472 9473 Vector 34 Occ=0.000000D+00 E= 5.534994D-02 9474 MO Center= -8.4D-02, 8.3D-02, -4.4D-01, r^2= 4.0D+01 9475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9476 ----- ------------ --------------- ----- ------------ --------------- 9477 17 5.039521 1 Li pz 76 -4.934947 5 Li pz 9478 15 -3.273680 1 Li px 132 3.162547 7 Li px 9479 75 -2.829773 5 Li py 133 2.745943 7 Li py 9480 72 2.695409 5 Li pz 13 -2.674386 1 Li pz 9481 74 -2.418572 5 Li px 103 2.307407 6 Li px 9482 9483 Vector 35 Occ=0.000000D+00 E= 5.535012D-02 9484 MO Center= -7.3D-02, -2.7D-01, 3.6D-02, r^2= 4.0D+01 9485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9486 ----- ------------ --------------- ----- ------------ --------------- 9487 16 4.585339 1 Li py 104 -4.420610 6 Li py 9488 15 -3.788432 1 Li px 132 3.679495 7 Li px 9489 103 -3.150955 6 Li px 74 3.041980 5 Li px 9490 100 2.432972 6 Li py 12 -2.399917 1 Li py 9491 133 2.390179 7 Li py 75 -2.225423 5 Li py 9492 9493 Vector 36 Occ=0.000000D+00 E= 5.535039D-02 9494 MO Center= 1.8D-01, 2.0D-01, 4.3D-01, r^2= 4.0D+01 9495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9496 ----- ------------ --------------- ----- ------------ --------------- 9497 105 4.898813 6 Li pz 134 -4.886973 7 Li pz 9498 75 -3.688870 5 Li py 133 3.612435 7 Li py 9499 74 3.384496 5 Li px 103 -3.332431 6 Li px 9500 101 -2.584009 6 Li pz 130 2.586484 7 Li pz 9501 129 -1.957688 7 Li py 71 1.941903 5 Li py 9502 9503 Vector 37 Occ=0.000000D+00 E= 6.285468D-02 9504 MO Center= -4.5D-02, 5.0D-02, 4.0D-01, r^2= 2.6D+01 9505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9506 ----- ------------ --------------- ----- ------------ --------------- 9507 127 19.498215 7 Li s 98 -17.310624 6 Li s 9508 53 4.721136 4 H s 128 4.298946 7 Li px 9509 129 -4.250917 7 Li py 43 -4.191146 3 H s 9510 99 3.877582 6 Li px 100 -3.833275 6 Li py 9511 130 -3.801736 7 Li pz 101 3.255059 6 Li pz 9512 9513 Vector 38 Occ=0.000000D+00 E= 6.285589D-02 9514 MO Center= 3.0D-01, 2.1D-01, -1.1D-01, r^2= 2.6D+01 9515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9516 ----- ------------ --------------- ----- ------------ --------------- 9517 69 20.785500 5 Li s 98 -12.771248 6 Li s 9518 127 -9.309838 7 Li s 33 5.031547 2 H s 9519 72 4.628398 5 Li pz 71 -4.319673 5 Li py 9520 70 -4.218884 5 Li px 43 -3.092698 3 H s 9521 101 3.090913 6 Li pz 100 -2.784493 6 Li py 9522 9523 Vector 39 Occ=0.000000D+00 E= 6.286368D-02 9524 MO Center= -2.5D-01, -2.6D-01, -2.9D-01, r^2= 2.6D+01 9525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9526 ----- ------------ --------------- ----- ------------ --------------- 9527 10 22.611360 1 Li s 69 -8.780912 5 Li s 9528 98 -7.065870 6 Li s 127 -6.768857 7 Li s 9529 150 5.472458 8 H s 11 4.795786 1 Li px 9530 12 4.787168 1 Li py 13 4.739561 1 Li pz 9531 70 2.145966 5 Li px 71 2.137334 5 Li py 9532 9533 Vector 40 Occ=0.000000D+00 E= 7.261825D-02 9534 MO Center= -5.5D-04, -7.1D-04, -5.5D-04, r^2= 3.5D+01 9535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9536 ----- ------------ --------------- ----- ------------ --------------- 9537 33 3.167251 2 H s 43 3.166861 3 H s 9538 53 3.166585 4 H s 150 3.166298 8 H s 9539 10 -2.474980 1 Li s 69 -2.473003 5 Li s 9540 98 -2.473174 6 Li s 127 -2.473942 7 Li s 9541 11 -1.631130 1 Li px 12 -1.631069 1 Li py 9542 9543 Vector 41 Occ=0.000000D+00 E= 9.440204D-02 9544 MO Center= -7.1D-04, -4.6D-04, 9.9D-06, r^2= 2.4D+01 9545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9546 ----- ------------ --------------- ----- ------------ --------------- 9547 11 0.845084 1 Li px 70 -0.844312 5 Li px 9548 99 -0.843860 6 Li px 128 0.845371 7 Li px 9549 12 -0.665548 1 Li py 71 0.665044 5 Li py 9550 100 -0.666040 6 Li py 129 0.664625 7 Li py 9551 103 0.522544 6 Li px 15 -0.518486 1 Li px 9552 9553 Vector 42 Occ=0.000000D+00 E= 9.440205D-02 9554 MO Center= 1.7D-04, 8.0D-05, -8.2D-04, r^2= 2.4D+01 9555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9556 ----- ------------ --------------- ----- ------------ --------------- 9557 13 0.872643 1 Li pz 72 0.872175 5 Li pz 9558 101 -0.871022 6 Li pz 130 -0.871288 7 Li pz 9559 12 -0.590702 1 Li py 71 0.591201 5 Li py 9560 100 -0.591548 6 Li py 129 0.591366 7 Li py 9561 105 0.539024 6 Li pz 134 0.538015 7 Li pz 9562 9563 Vector 43 Occ=0.000000D+00 E= 9.767077D-02 9564 MO Center= -9.3D-01, -9.1D-01, -1.1D+00, r^2= 3.7D+01 9565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9566 ----- ------------ --------------- ----- ------------ --------------- 9567 14 97.068082 1 Li s 73 -38.357741 5 Li s 9568 131 -29.995178 7 Li s 102 -28.668108 6 Li s 9569 16 9.469730 1 Li py 15 9.416791 1 Li px 9570 17 9.084465 1 Li pz 75 5.350613 5 Li py 9571 74 5.298301 5 Li px 133 4.766935 7 Li py 9572 9573 Vector 44 Occ=0.000000D+00 E= 9.772259D-02 9574 MO Center= 7.5D-01, 1.0D+00, -3.9D-01, r^2= 3.8D+01 9575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9576 ----- ------------ --------------- ----- ------------ --------------- 9577 73 89.330293 5 Li s 131 -54.428326 7 Li s 9578 102 -41.196443 6 Li s 76 9.986376 5 Li pz 9579 74 -8.124320 5 Li px 75 -7.602965 5 Li py 9580 134 7.555679 7 Li pz 105 6.634690 6 Li pz 9581 14 6.306441 1 Li s 132 -5.678564 7 Li px 9582 9583 Vector 45 Occ=0.000000D+00 E= 9.773222D-02 9584 MO Center= 1.5D-01, -1.4D-01, 1.4D+00, r^2= 3.8D+01 9585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9586 ----- ------------ --------------- ----- ------------ --------------- 9587 102 83.617293 6 Li s 131 -75.146599 7 Li s 9588 104 9.057937 6 Li py 103 -8.838290 6 Li px 9589 133 8.476665 7 Li py 132 -8.242141 7 Li px 9590 73 -7.129681 5 Li s 105 -6.160563 6 Li pz 9591 134 4.903873 7 Li pz 75 3.740595 5 Li py 9592 9593 Vector 46 Occ=0.000000D+00 E= 9.827147D-02 9594 MO Center= 2.6D-02, 2.6D-02, 3.9D-02, r^2= 3.9D+01 9595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9596 ----- ------------ --------------- ----- ------------ --------------- 9597 33 3.843847 2 H s 43 3.856210 3 H s 9598 53 3.855925 4 H s 150 3.787569 8 H s 9599 102 -1.428724 6 Li s 131 -1.425369 7 Li s 9600 99 1.158719 6 Li px 101 1.162951 6 Li pz 9601 129 1.158503 7 Li py 130 1.162846 7 Li pz 9602 9603 Vector 47 Occ=0.000000D+00 E= 1.181061D-01 9604 MO Center= 3.1D-05, -1.4D-04, -6.7D-05, r^2= 2.6D+01 9605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9606 ----- ------------ --------------- ----- ------------ --------------- 9607 33 11.720650 2 H s 43 11.718898 3 H s 9608 53 11.718155 4 H s 150 11.715233 8 H s 9609 10 -9.659369 1 Li s 69 -9.682482 5 Li s 9610 98 -9.673709 6 Li s 127 -9.669307 7 Li s 9611 11 -2.708228 1 Li px 12 -2.708659 1 Li py 9612 9613 Vector 48 Occ=0.000000D+00 E= 1.224260D-01 9614 MO Center= 1.5D-01, 1.6D-01, 3.1D-01, r^2= 2.6D+01 9615 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9616 ----- ------------ --------------- ----- ------------ --------------- 9617 10 29.128862 1 Li s 69 -17.442556 5 Li s 9618 98 -6.538518 6 Li s 11 5.454313 1 Li px 9619 150 -5.361361 8 H s 12 5.307500 1 Li py 9620 127 -5.129571 7 Li s 70 4.267146 5 Li px 9621 13 4.171727 1 Li pz 71 4.120402 5 Li py 9622 9623 Vector 49 Occ=0.000000D+00 E= 1.224393D-01 9624 MO Center= -2.4D-01, -6.7D-02, 2.7D-02, r^2= 2.6D+01 9625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9626 ----- ------------ --------------- ----- ------------ --------------- 9627 69 24.383509 5 Li s 98 -20.817019 6 Li s 9628 127 -11.476951 7 Li s 10 7.906396 1 Li s 9629 72 5.837747 5 Li pz 101 5.476642 6 Li pz 9630 130 4.528709 7 Li pz 33 -4.483982 2 H s 9631 13 4.165894 1 Li pz 43 3.830317 3 H s 9632 9633 Vector 50 Occ=0.000000D+00 E= 1.224493D-01 9634 MO Center= 8.8D-02, -9.6D-02, -3.4D-01, r^2= 2.6D+01 9635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9636 ----- ------------ --------------- ----- ------------ --------------- 9637 127 27.544693 7 Li s 98 -20.988139 6 Li s 9638 128 5.418459 7 Li px 129 -5.229132 7 Li py 9639 53 -5.067557 4 H s 99 4.752841 6 Li px 9640 100 -4.563100 6 Li py 69 -4.185807 5 Li s 9641 43 3.859369 3 H s 130 -3.478823 7 Li pz 9642 9643 Vector 51 Occ=0.000000D+00 E= 1.592120D-01 9644 MO Center= -2.4D-02, 2.2D-02, -3.9D-01, r^2= 2.1D+01 9645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9646 ----- ------------ --------------- ----- ------------ --------------- 9647 13 3.092129 1 Li pz 72 -3.093224 5 Li pz 9648 17 -2.687007 1 Li pz 76 2.684818 5 Li pz 9649 9 -1.906198 1 Li pz 68 1.905130 5 Li pz 9650 11 -1.683191 1 Li px 128 1.683889 7 Li px 9651 71 -1.587528 5 Li py 129 1.588292 7 Li py 9652 9653 Vector 52 Occ=0.000000D+00 E= 1.592120D-01 9654 MO Center= -2.3D-01, -2.8D-01, 1.1D-01, r^2= 2.1D+01 9655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9656 ----- ------------ --------------- ----- ------------ --------------- 9657 12 -2.754281 1 Li py 100 2.755300 6 Li py 9658 11 2.595675 1 Li px 128 -2.596677 7 Li px 9659 16 2.395091 1 Li py 104 -2.390511 6 Li py 9660 15 -2.256668 1 Li px 132 2.252951 7 Li px 9661 8 1.698170 1 Li py 96 -1.696857 6 Li py 9662 9663 Vector 53 Occ=0.000000D+00 E= 1.592122D-01 9664 MO Center= 2.5D-01, 2.6D-01, 2.8D-01, r^2= 2.1D+01 9665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9666 ----- ------------ --------------- ----- ------------ --------------- 9667 101 2.605957 6 Li pz 130 -2.606007 7 Li pz 9668 70 2.479225 5 Li px 71 -2.490197 5 Li py 9669 99 -2.479415 6 Li px 129 2.490432 7 Li py 9670 105 -2.265374 6 Li pz 134 2.265251 7 Li pz 9671 74 -2.154752 5 Li px 75 2.164531 5 Li py 9672 9673 Vector 54 Occ=0.000000D+00 E= 1.693571D-01 9674 MO Center= -4.3D-02, -4.3D-02, -4.3D-02, r^2= 1.9D+01 9675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9676 ----- ------------ --------------- ----- ------------ --------------- 9677 14 33.972464 1 Li s 73 -11.513547 5 Li s 9678 102 -11.222353 6 Li s 131 -11.236730 7 Li s 9679 150 -5.928298 8 H s 10 -5.057416 1 Li s 9680 15 3.731735 1 Li px 16 3.732384 1 Li py 9681 17 3.722651 1 Li pz 149 2.320544 8 H s 9682 9683 Vector 55 Occ=0.000000D+00 E= 1.693648D-01 9684 MO Center= 3.5D-02, 5.1D-02, -2.0D-02, r^2= 1.9D+01 9685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9686 ----- ------------ --------------- ----- ------------ --------------- 9687 73 31.826945 5 Li s 131 -18.998004 7 Li s 9688 102 -13.032544 6 Li s 33 -5.547090 2 H s 9689 69 -4.729107 5 Li s 76 3.809124 5 Li pz 9690 74 -3.422592 5 Li px 53 3.311002 4 H s 9691 75 -3.247365 5 Li py 127 2.821754 7 Li s 9692 9693 Vector 56 Occ=0.000000D+00 E= 1.693649D-01 9694 MO Center= 9.0D-03, -7.2D-03, 6.5D-02, r^2= 1.9D+01 9695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9696 ----- ------------ --------------- ----- ------------ --------------- 9697 102 29.360535 6 Li s 131 -25.895968 7 Li s 9698 43 -5.116329 3 H s 53 4.512668 4 H s 9699 98 -4.360096 6 Li s 127 3.845090 7 Li s 9700 104 3.506845 6 Li py 73 -3.433361 5 Li s 9701 103 -3.409615 6 Li px 133 3.196920 7 Li py 9702 9703 Vector 57 Occ=0.000000D+00 E= 1.927676D-01 9704 MO Center= 3.9D-02, 3.8D-02, 7.3D-02, r^2= 1.9D+01 9705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9706 ----- ------------ --------------- ----- ------------ --------------- 9707 14 43.821688 1 Li s 73 -25.519439 5 Li s 9708 10 13.369423 1 Li s 131 -9.420430 7 Li s 9709 102 -8.881980 6 Li s 69 -7.787746 5 Li s 9710 6 -5.718841 1 Li s 15 4.565746 1 Li px 9711 16 4.584106 1 Li py 17 4.022554 1 Li pz 9712 9713 Vector 58 Occ=0.000000D+00 E= 1.927704D-01 9714 MO Center= -3.4D-02, -4.3D-02, 1.0D-02, r^2= 1.9D+01 9715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9716 ----- ------------ --------------- ----- ------------ --------------- 9717 73 37.491700 5 Li s 131 -25.944438 7 Li s 9718 102 -23.092061 6 Li s 14 11.544718 1 Li s 9719 69 11.421597 5 Li s 127 -7.910664 7 Li s 9720 98 -7.040511 6 Li s 65 -4.884337 5 Li s 9721 76 4.564168 5 Li pz 72 3.685324 5 Li pz 9722 9723 Vector 59 Occ=0.000000D+00 E= 1.927722D-01 9724 MO Center= -4.4D-03, 4.7D-03, -8.3D-02, r^2= 1.9D+01 9725 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9726 ----- ------------ --------------- ----- ------------ --------------- 9727 102 38.041066 6 Li s 131 -36.016311 7 Li s 9728 98 11.593556 6 Li s 127 -10.976226 7 Li s 9729 94 -4.956947 6 Li s 123 4.693058 7 Li s 9730 103 -4.196643 6 Li px 104 4.210973 6 Li py 9731 132 -4.037046 7 Li px 133 4.055682 7 Li py 9732 9733 Vector 60 Occ=0.000000D+00 E= 1.962365D-01 9734 MO Center= 2.1D-05, 2.7D-05, -3.6D-05, r^2= 1.2D+01 9735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9736 ----- ------------ --------------- ----- ------------ --------------- 9737 33 9.399732 2 H s 43 9.399757 3 H s 9738 53 9.399813 4 H s 150 9.399551 8 H s 9739 10 -6.670993 1 Li s 69 -6.675421 5 Li s 9740 98 -6.673192 6 Li s 127 -6.673997 7 Li s 9741 11 -1.598525 1 Li px 12 -1.598413 1 Li py 9742 9743 Vector 61 Occ=0.000000D+00 E= 2.834898D-01 9744 MO Center= -5.4D-05, -5.1D-05, -1.5D-05, r^2= 1.3D+01 9745 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9746 ----- ------------ --------------- ----- ------------ --------------- 9747 33 3.490953 2 H s 43 3.490983 3 H s 9748 53 3.491003 4 H s 150 3.490859 8 H s 9749 10 -2.477777 1 Li s 69 -2.478840 5 Li s 9750 98 -2.478797 6 Li s 127 -2.478887 7 Li s 9751 32 -1.853363 2 H s 42 -1.853330 3 H s 9752 9753 Vector 62 Occ=0.000000D+00 E= 2.888058D-01 9754 MO Center= -6.0D-06, 9.6D-07, 1.3D-05, r^2= 1.0D+01 9755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9756 ----- ------------ --------------- ----- ------------ --------------- 9757 25 0.852899 1 Li dxy 84 0.852947 5 Li dxy 9758 113 -0.852912 6 Li dxy 142 -0.852961 7 Li dxy 9759 26 -0.597403 1 Li dxz 85 0.597409 5 Li dxz 9760 114 -0.597546 6 Li dxz 143 0.597549 7 Li dxz 9761 9 0.489646 1 Li pz 68 0.489707 5 Li pz 9762 9763 Vector 63 Occ=0.000000D+00 E= 2.888058D-01 9764 MO Center= 5.6D-06, -1.7D-06, -1.6D-05, r^2= 1.0D+01 9765 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9766 ----- ------------ --------------- ----- ------------ --------------- 9767 28 0.837333 1 Li dyz 87 -0.837423 5 Li dyz 9768 116 -0.837370 6 Li dyz 145 0.837448 7 Li dyz 9769 26 -0.639887 1 Li dxz 85 0.639983 5 Li dxz 9770 114 -0.639960 6 Li dxz 143 0.639874 7 Li dxz 9771 7 0.480619 1 Li px 66 -0.480445 5 Li px 9772 9773 Vector 64 Occ=0.000000D+00 E= 2.977301D-01 9774 MO Center= 9.3D-02, -9.6D-02, -4.1D-01, r^2= 9.4D+00 9775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9776 ----- ------------ --------------- ----- ------------ --------------- 9777 29 1.075149 1 Li dzz 88 -1.075229 5 Li dzz 9778 27 -0.669889 1 Li dyy 115 0.669879 6 Li dyy 9779 83 0.653007 5 Li dxx 112 -0.653035 6 Li dxx 9780 9 0.628183 1 Li pz 68 -0.628608 5 Li pz 9781 25 0.457960 1 Li dxy 84 -0.457974 5 Li dxy 9782 9783 Vector 65 Occ=0.000000D+00 E= 2.977301D-01 9784 MO Center= -3.1D-01, -1.5D-01, 7.2D-02, r^2= 9.5D+00 9785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9786 ----- ------------ --------------- ----- ------------ --------------- 9787 24 1.003864 1 Li dxx 141 -1.003718 7 Li dxx 9788 27 -0.839180 1 Li dyy 115 0.839025 6 Li dyy 9789 7 0.586805 1 Li px 124 -0.586025 7 Li px 9790 86 -0.525329 5 Li dyy 144 0.525503 7 Li dyy 9791 8 -0.490619 1 Li py 96 0.489778 6 Li py 9792 9793 Vector 66 Occ=0.000000D+00 E= 2.977302D-01 9794 MO Center= 2.2D-01, 2.5D-01, 3.4D-01, r^2= 9.4D+00 9795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9796 ----- ------------ --------------- ----- ------------ --------------- 9797 117 0.978610 6 Li dzz 146 -0.978648 7 Li dzz 9798 86 -0.855965 5 Li dyy 144 0.856068 7 Li dyy 9799 83 0.793975 5 Li dxx 112 -0.794048 6 Li dxx 9800 97 -0.571593 6 Li pz 126 0.571797 7 Li pz 9801 67 0.500055 5 Li py 125 -0.500607 7 Li py 9802 9803 Vector 67 Occ=0.000000D+00 E= 3.059052D-01 9804 MO Center= -5.3D-01, -5.4D-01, -9.3D-01, r^2= 1.8D+01 9805 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9806 ----- ------------ --------------- ----- ------------ --------------- 9807 14 48.125336 1 Li s 73 -26.552087 5 Li s 9808 6 -11.430952 1 Li s 102 -11.173516 6 Li s 9809 131 -10.399864 7 Li s 7 -6.706090 1 Li px 9810 8 -6.672032 1 Li py 65 6.306794 5 Li s 9811 9 -5.991337 1 Li pz 15 4.812586 1 Li px 9812 9813 Vector 68 Occ=0.000000D+00 E= 3.059164D-01 9814 MO Center= 6.3D-01, 4.4D-01, -1.5D-01, r^2= 1.9D+01 9815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9816 ----- ------------ --------------- ----- ------------ --------------- 9817 73 41.620909 5 Li s 102 -29.080590 6 Li s 9818 131 -23.623856 7 Li s 14 11.083522 1 Li s 9819 65 -9.877142 5 Li s 94 6.902866 6 Li s 9820 68 -6.682732 5 Li pz 123 5.608366 7 Li s 9821 97 -5.372460 6 Li pz 67 5.147530 5 Li py 9822 9823 Vector 69 Occ=0.000000D+00 E= 3.059229D-01 9824 MO Center= -9.9D-02, 1.0D-01, 1.1D+00, r^2= 1.8D+01 9825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9826 ----- ------------ --------------- ----- ------------ --------------- 9827 131 -42.161462 7 Li s 102 38.387779 6 Li s 9828 123 10.006748 7 Li s 94 -9.110653 6 Li s 9829 124 6.219334 7 Li px 125 -6.160487 7 Li py 9830 95 5.825384 6 Li px 96 -5.764785 6 Li py 9831 126 -4.576212 7 Li pz 132 -4.525368 7 Li px 9832 9833 Vector 70 Occ=0.000000D+00 E= 3.583491D-01 9834 MO Center= -7.1D-02, -3.4D-02, 2.4D-02, r^2= 1.0D+01 9835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9836 ----- ------------ --------------- ----- ------------ --------------- 9837 69 11.957015 5 Li s 98 -7.986696 6 Li s 9838 73 -5.039539 5 Li s 127 -3.617990 7 Li s 9839 102 3.367548 6 Li s 65 3.266104 5 Li s 9840 33 -3.072311 2 H s 68 2.609944 5 Li pz 9841 67 -2.436213 5 Li py 72 2.231356 5 Li pz 9842 9843 Vector 71 Occ=0.000000D+00 E= 3.583498D-01 9844 MO Center= 1.5D-02, -2.0D-02, -7.6D-02, r^2= 1.0D+01 9845 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9846 ----- ------------ --------------- ----- ------------ --------------- 9847 127 11.416364 7 Li s 98 -9.097117 6 Li s 9848 131 -4.812389 7 Li s 102 3.834577 6 Li s 9849 123 3.118602 7 Li s 53 -2.933282 4 H s 9850 69 -2.613193 5 Li s 124 2.524622 7 Li px 9851 94 -2.485087 6 Li s 125 -2.371256 7 Li py 9852 9853 Vector 72 Occ=0.000000D+00 E= 3.583565D-01 9854 MO Center= 5.6D-02, 5.4D-02, 5.1D-02, r^2= 1.0D+01 9855 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9856 ----- ------------ --------------- ----- ------------ --------------- 9857 10 12.837475 1 Li s 14 -5.399186 1 Li s 9858 127 -4.645279 7 Li s 98 -4.295095 6 Li s 9859 69 -3.895539 5 Li s 6 3.505869 1 Li s 9860 150 -3.298585 8 H s 9 2.615910 1 Li pz 9861 8 2.594763 1 Li py 7 2.576229 1 Li px 9862 9863 Vector 73 Occ=0.000000D+00 E= 3.594129D-01 9864 MO Center= 9.2D-05, -2.5D-05, 3.9D-05, r^2= 1.1D+01 9865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9866 ----- ------------ --------------- ----- ------------ --------------- 9867 24 1.001523 1 Li dxx 83 1.001478 5 Li dxx 9868 112 1.001427 6 Li dxx 141 1.001343 7 Li dxx 9869 27 -0.781795 1 Li dyy 86 -0.781816 5 Li dyy 9870 115 -0.781665 6 Li dyy 144 -0.781668 7 Li dyy 9871 11 0.345622 1 Li px 70 -0.344911 5 Li px 9872 9873 Vector 74 Occ=0.000000D+00 E= 3.594129D-01 9874 MO Center= 1.4D-04, 3.7D-04, 5.9D-04, r^2= 1.1D+01 9875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9876 ----- ------------ --------------- ----- ------------ --------------- 9877 29 1.029438 1 Li dzz 88 1.029520 5 Li dzz 9878 117 1.029541 6 Li dzz 146 1.029571 7 Li dzz 9879 27 -0.705028 1 Li dyy 86 -0.704917 5 Li dyy 9880 115 -0.704982 6 Li dyy 144 -0.705196 7 Li dyy 9881 72 0.358392 5 Li pz 13 0.356052 1 Li pz 9882 9883 Vector 75 Occ=0.000000D+00 E= 3.802883D-01 9884 MO Center= 2.9D-01, 3.9D-01, 1.8D-01, r^2= 1.5D+01 9885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9886 ----- ------------ --------------- ----- ------------ --------------- 9887 67 4.581801 5 Li py 125 -4.580882 7 Li py 9888 66 -4.114683 5 Li px 95 4.114531 6 Li px 9889 97 -3.026823 6 Li pz 126 3.026224 7 Li pz 9890 71 -2.468829 5 Li py 129 2.469163 7 Li py 9891 85 -2.382693 5 Li dxz 143 2.382914 7 Li dxz 9892 9893 Vector 76 Occ=0.000000D+00 E= 3.802883D-01 9894 MO Center= 1.7D-02, -1.4D-02, -4.9D-01, r^2= 1.5D+01 9895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9896 ----- ------------ --------------- ----- ------------ --------------- 9897 9 5.007715 1 Li pz 68 -5.003889 5 Li pz 9898 66 -2.893569 5 Li px 95 2.891248 6 Li px 9899 7 -2.737465 1 Li px 124 2.735138 7 Li px 9900 13 -2.697365 1 Li pz 72 2.697964 5 Li pz 9901 25 -2.601660 1 Li dxy 84 2.604520 5 Li dxy 9902 9903 Vector 77 Occ=0.000000D+00 E= 3.802884D-01 9904 MO Center= -3.1D-01, -3.8D-01, 3.1D-01, r^2= 1.5D+01 9905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9906 ----- ------------ --------------- ----- ------------ --------------- 9907 8 4.374439 1 Li py 96 -4.372027 6 Li py 9908 97 -3.986812 6 Li pz 126 3.986171 7 Li pz 9909 7 -3.944668 1 Li px 124 3.942473 7 Li px 9910 12 -2.356474 1 Li py 100 2.356912 6 Li py 9911 26 -2.272918 1 Li dxz 114 2.275238 6 Li dxz 9912 9913 Vector 78 Occ=0.000000D+00 E= 3.851483D-01 9914 MO Center= 1.4D-01, -1.7D-01, -6.2D-01, r^2= 1.1D+01 9915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9916 ----- ------------ --------------- ----- ------------ --------------- 9917 131 9.955960 7 Li s 102 -7.746284 6 Li s 9918 52 6.611539 4 H s 42 -5.143936 3 H s 9919 127 4.843336 7 Li s 98 -3.768190 6 Li s 9920 7 -1.814408 1 Li px 73 -1.764834 5 Li s 9921 67 1.737824 5 Li py 66 -1.548996 5 Li px 9922 9923 Vector 79 Occ=0.000000D+00 E= 3.851489D-01 9924 MO Center= -5.3D-01, -2.4D-01, 1.3D-01, r^2= 1.1D+01 9925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9926 ----- ------------ --------------- ----- ------------ --------------- 9927 73 9.864768 5 Li s 102 -7.094113 6 Li s 9928 32 6.549776 2 H s 69 4.798824 5 Li s 9929 42 -4.711289 3 H s 131 -3.728031 7 Li s 9930 98 -3.451913 6 Li s 52 -2.476128 4 H s 9931 9 -1.884235 1 Li pz 127 -1.814272 7 Li s 9932 9933 Vector 80 Occ=0.000000D+00 E= 3.851511D-01 9934 MO Center= 3.8D-01, 4.0D-01, 4.8D-01, r^2= 1.0D+01 9935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9936 ----- ------------ --------------- ----- ------------ --------------- 9937 14 10.993138 1 Li s 149 7.296009 8 H s 9938 10 5.348316 1 Li s 73 -4.629010 5 Li s 9939 102 -3.393831 6 Li s 32 -3.074526 2 H s 9940 131 -2.970309 7 Li s 42 -2.251403 3 H s 9941 69 -2.254031 5 Li s 52 -1.970112 4 H s 9942 9943 Vector 81 Occ=0.000000D+00 E= 4.215221D-01 9944 MO Center= -5.8D-05, -6.0D-05, -3.9D-05, r^2= 1.4D+01 9945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9946 ----- ------------ --------------- ----- ------------ --------------- 9947 10 2.873203 1 Li s 69 2.872468 5 Li s 9948 98 2.872444 6 Li s 127 2.872453 7 Li s 9949 6 2.164152 1 Li s 65 2.163911 5 Li s 9950 94 2.163946 6 Li s 123 2.163927 7 Li s 9951 33 -2.086318 2 H s 43 -2.086319 3 H s 9952 9953 Vector 82 Occ=0.000000D+00 E= 4.538886D-01 9954 MO Center= -2.6D-03, 2.9D-03, 5.9D-02, r^2= 1.1D+01 9955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9956 ----- ------------ --------------- ----- ------------ --------------- 9957 131 -12.074302 7 Li s 102 11.525225 6 Li s 9958 127 -4.512137 7 Li s 98 4.306925 6 Li s 9959 52 -2.913782 4 H s 42 2.781178 3 H s 9960 53 2.424103 4 H s 43 -2.313802 3 H s 9961 7 1.615501 1 Li px 66 1.602281 5 Li px 9962 9963 Vector 83 Occ=0.000000D+00 E= 4.538887D-01 9964 MO Center= 4.2D-02, 3.7D-02, -1.9D-02, r^2= 1.1D+01 9965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9966 ----- ------------ --------------- ----- ------------ --------------- 9967 73 13.588024 5 Li s 102 -7.312678 6 Li s 9968 131 -6.389707 7 Li s 69 5.077692 5 Li s 9969 32 3.278420 2 H s 33 -2.727544 2 H s 9970 98 -2.732903 6 Li s 127 -2.388001 7 Li s 9971 9 -1.833621 1 Li pz 42 -1.764701 3 H s 9972 9973 Vector 84 Occ=0.000000D+00 E= 4.538930D-01 9974 MO Center= -3.9D-02, -3.9D-02, -4.0D-02, r^2= 1.1D+01 9975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9976 ----- ------------ --------------- ----- ------------ --------------- 9977 14 14.470828 1 Li s 10 5.406692 1 Li s 9978 73 -4.933181 5 Li s 102 -4.785927 6 Li s 9979 131 -4.751741 7 Li s 149 3.490395 8 H s 9980 150 -2.903895 8 H s 69 -1.843697 5 Li s 9981 98 -1.787802 6 Li s 127 -1.775012 7 Li s 9982 9983 Vector 85 Occ=0.000000D+00 E= 4.737602D-01 9984 MO Center= 1.7D-05, 1.7D-05, 1.6D-05, r^2= 9.2D+00 9985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9986 ----- ------------ --------------- ----- ------------ --------------- 9987 9 1.189883 1 Li pz 68 1.189912 5 Li pz 9988 97 -1.190124 6 Li pz 126 -1.190112 7 Li pz 9989 29 0.969524 1 Li dzz 88 0.969510 5 Li dzz 9990 117 0.969670 6 Li dzz 146 0.969644 7 Li dzz 9991 8 -0.827060 1 Li py 67 0.827074 5 Li py 9992 9993 Vector 86 Occ=0.000000D+00 E= 4.737602D-01 9994 MO Center= 2.5D-05, 2.8D-05, 3.1D-05, r^2= 9.2D+00 9995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9996 ----- ------------ --------------- ----- ------------ --------------- 9997 7 1.164478 1 Li px 66 -1.164629 5 Li px 9998 95 -1.164625 6 Li px 124 1.164467 7 Li px 9999 24 0.948834 1 Li dxx 83 0.948877 5 Li dxx 10000 112 0.948883 6 Li dxx 141 0.948783 7 Li dxx 10001 8 -0.896541 1 Li py 67 0.896692 5 Li py 10002 10003 Vector 87 Occ=0.000000D+00 E= 4.944182D-01 10004 MO Center= -9.2D-03, 9.9D-03, 6.5D-02, r^2= 9.3D+00 10005 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10006 ----- ------------ --------------- ----- ------------ --------------- 10007 127 7.506754 7 Li s 98 -6.490385 6 Li s 10008 131 -6.258178 7 Li s 102 5.410894 6 Li s 10009 52 -3.939569 4 H s 42 3.406154 3 H s 10010 53 3.356099 4 H s 43 -2.901681 3 H s 10011 146 -2.074614 7 Li dzz 144 -1.892299 7 Li dyy 10012 10013 Vector 88 Occ=0.000000D+00 E= 4.944184D-01 10014 MO Center= 4.0D-02, 2.1D-02, -7.1D-03, r^2= 9.3D+00 10015 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10016 ----- ------------ --------------- ----- ------------ --------------- 10017 69 7.074450 5 Li s 73 -5.896437 5 Li s 10018 98 -5.405552 6 Li s 102 4.506836 6 Li s 10019 127 -3.873652 7 Li s 32 -3.712630 2 H s 10020 131 3.229450 7 Li s 33 3.162778 2 H s 10021 42 2.836878 3 H s 43 -2.416743 3 H s 10022 10023 Vector 89 Occ=0.000000D+00 E= 4.944187D-01 10024 MO Center= -3.1D-02, -3.1D-02, -5.8D-02, r^2= 9.3D+00 10025 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10026 ----- ------------ --------------- ----- ------------ --------------- 10027 10 8.332920 1 Li s 14 -6.939446 1 Li s 10028 69 -4.868825 5 Li s 149 -4.372640 8 H s 10029 73 4.059962 5 Li s 150 3.725078 8 H s 10030 32 2.555235 2 H s 29 -2.228302 1 Li dzz 10031 33 -2.176830 2 H s 24 -2.128139 1 Li dxx 10032 10033 Vector 90 Occ=0.000000D+00 E= 5.275793D-01 10034 MO Center= -4.9D-06, 1.7D-06, 1.0D-05, r^2= 1.1D+01 10035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10036 ----- ------------ --------------- ----- ------------ --------------- 10037 33 8.478086 2 H s 43 8.478048 3 H s 10038 53 8.478036 4 H s 150 8.478155 8 H s 10039 10 -5.903500 1 Li s 69 -5.902750 5 Li s 10040 98 -5.902673 6 Li s 127 -5.902680 7 Li s 10041 32 -3.929921 2 H s 42 -3.929922 3 H s 10042 10043 10044 center of mass 10045 -------------- 10046 x = -0.00000012 y = -0.00000014 z = -0.00000019 10047 10048 moments of inertia (a.u.) 10049 ------------------ 10050 204.391031034378 0.000018272456 0.000010507002 10051 0.000018272456 204.391037902322 0.000010277586 10052 0.000010507002 0.000010277586 204.391045774291 10053 10054 Multipole analysis of the density 10055 --------------------------------- 10056 10057 L x y z total alpha beta nuclear 10058 - - - - ----- ----- ---- ------- 10059 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 10060 10061 1 1 0 0 -0.000002 -0.000000 -0.000000 -0.000001 10062 1 0 1 0 -0.000002 -0.000000 -0.000000 -0.000002 10063 1 0 0 1 -0.000003 -0.000000 -0.000000 -0.000002 10064 10065 2 2 0 0 -15.436732 -33.900286 -33.900286 52.363840 10066 2 1 1 0 -0.000016 -0.000006 -0.000006 -0.000005 10067 2 1 0 1 -0.000012 -0.000006 -0.000006 -0.000000 10068 2 0 2 0 -15.436734 -33.900287 -33.900287 52.363839 10069 2 0 1 1 -0.000011 -0.000005 -0.000005 -0.000001 10070 2 0 0 2 -15.436737 -33.900288 -33.900288 52.363839 10071 10072 Line search: 10073 step= 1.00 grad=-5.0D-05 hess= 2.2D-05 energy= -32.160097 mode=downhill 10074 new step= 1.16 predicted energy= -32.160098 10075 10076 -------- 10077 Step 5 10078 -------- 10079 10080 10081 Geometry "geometry" -> "geometry" 10082 --------------------------------- 10083 10084 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 10085 10086 No. Tag Charge X Y Z 10087 ---- ---------------- ---------- -------------- -------------- -------------- 10088 1 li 3.0000 -0.93142679 -0.93142676 -0.93142676 10089 2 h 1.0000 -1.03202461 -1.03202475 1.03202468 10090 3 h 1.0000 -1.03202472 1.03202452 -1.03202495 10091 4 h 1.0000 1.03202438 -1.03202477 -1.03202486 10092 5 li 3.0000 0.93142682 0.93142675 -0.93142712 10093 6 li 3.0000 0.93142688 -0.93142720 0.93142668 10094 7 li 3.0000 -0.93142725 0.93142683 0.93142670 10095 8 h 1.0000 1.03202523 1.03202530 1.03202552 10096 10097 Atomic Mass 10098 ----------- 10099 10100 li 7.016000 10101 h 1.007825 10102 10103 10104 Effective nuclear repulsion energy (a.u.) 23.4788802221 10105 10106 Nuclear Dipole moment (a.u.) 10107 ---------------------------- 10108 X Y Z 10109 ---------------- ---------------- ---------------- 10110 -0.0000014098 -0.0000016023 -0.0000021381 10111 10112 10113 NWChem DFT Module 10114 ----------------- 10115 10116 10117 10118 10119 Summary of "ao basis" -> "ao basis" (cartesian) 10120 ------------------------------------------------------------------------------ 10121 Tag Description Shells Functions and Types 10122 ---------------- ------------------------------ ------ --------------------- 10123 li 6-311++G(2d,2p) 11 29 5s4p2d 10124 h 6-311++G(2d,2p) 6 10 4s2p 10125 10126 10127 Caching 1-el integrals 10128 10129 General Information 10130 ------------------- 10131 SCF calculation type: DFT 10132 Wavefunction type: closed shell. 10133 No. of atoms : 8 10134 No. of electrons : 16 10135 Alpha electrons : 8 10136 Beta electrons : 8 10137 Charge : 0 10138 Spin multiplicity: 1 10139 Use of symmetry is: off; symmetry adaption is: off 10140 Maximum number of iterations: *** 10141 This is a Direct SCF calculation. 10142 AO basis - number of functions: 156 10143 number of shells: 68 10144 Convergence on energy requested: 1.00D-06 10145 Convergence on density requested: 1.00D-05 10146 Convergence on gradient requested: 5.00D-04 10147 10148 XC Information 10149 -------------- 10150 M05 metaGGA Exchange Functional 1.000 10151 10152 Grid Information 10153 ---------------- 10154 Grid used for XC integration: medium 10155 Radial quadrature: Mura-Knowles 10156 Angular quadrature: Lebedev. 10157 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10158 --- ---------- --------- --------- --------- 10159 li 1.45 49 23.0 434 10160 h 0.35 45 17.0 434 10161 Grid pruning is: on 10162 Number of quadrature shells: 376 10163 Spatial weights used: Erf1 10164 10165 Convergence Information 10166 ----------------------- 10167 Convergence aids based upon iterative change in 10168 total energy or number of iterations. 10169 Levelshifting, if invoked, occurs when the 10170 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10171 DIIS, if invoked, will attempt to extrapolate 10172 using up to (NFOCK): 10 stored Fock matrices. 10173 10174 Damping( 0%) Levelshifting(0.5) DIIS 10175 --------------- ------------------- --------------- 10176 dE on: start ASAP start 10177 dE off: 2 iters *** iters *** iters 10178 10179 10180 Screening Tolerance Information 10181 ------------------------------- 10182 Density screening/tol_rho: 1.00D-10 10183 AO Gaussian exp screening on grid/accAOfunc: 14 10184 CD Gaussian exp screening on grid/accCDfunc: 20 10185 XC Gaussian exp screening on grid/accXCfunc: 20 10186 Schwarz screening/accCoul: 1.00D-08 10187 10188 10189 Loading old vectors from job with title : 10190 10191 10192 10193 Time after variat. SCF: 243.4 10194 Time prior to 1st pass: 243.4 10195 10196 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 10197 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10198 Max. records in memory = 16 Max. recs in file = 253312716 10199 10200 Grid integrated density: 16.000184183189 10201 Requested integration accuracy: 0.10E-05 10202 10203 Memory utilization after 1st SCF pass: 10204 Heap Space remaining (MW): 12.88 12882468 10205 Stack Space remaining (MW): 13.11 13106180 10206 10207 convergence iter energy DeltaE RMS-Dens Diis-err time 10208 ---------------- ----- ----------------- --------- --------- --------- ------ 10209 d= 0,ls=0.0,diis 1 -32.1600974054 -5.56D+01 9.06D-05 8.96D-07 246.6 10210 Grid integrated density: 16.000184057213 10211 Requested integration accuracy: 0.10E-05 10212 d= 0,ls=0.0,diis 2 -32.1600974167 -1.13D-08 7.14D-05 5.52D-07 249.8 10213 Grid integrated density: 16.000184157075 10214 Requested integration accuracy: 0.10E-05 10215 d= 0,ls=0.0,diis 3 -32.1600975717 -1.55D-07 1.88D-05 9.25D-08 252.9 10216 Grid integrated density: 16.000184131716 10217 Requested integration accuracy: 0.10E-05 10218 d= 0,ls=0.0,diis 4 -32.1600976090 -3.72D-08 7.51D-06 1.57D-09 256.1 10219 10220 10221 Total DFT energy = -32.160097608979 10222 One electron energy = -88.943078012841 10223 Coulomb energy = 41.920076805795 10224 Exchange-Corr. energy = -8.615976624039 10225 Nuclear repulsion energy = 23.478880222107 10226 10227 Numeric. integr. density = 16.000184131716 10228 10229 Total iterative time = 12.6s 10230 10231 10232 10233 DFT Final Molecular Orbital Analysis 10234 ------------------------------------ 10235 10236 Vector 1 Occ=2.000000D+00 E=-1.764856D+00 10237 MO Center= 2.0D-05, 2.7D-05, 1.3D-05, r^2= 2.7D+00 10238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10239 ----- ------------ --------------- ----- ------------ --------------- 10240 1 0.311167 1 Li s 60 0.311183 5 Li s 10241 89 0.311178 6 Li s 118 0.311181 7 Li s 10242 2 0.201527 1 Li s 61 0.201537 5 Li s 10243 90 0.201534 6 Li s 119 0.201536 7 Li s 10244 10245 Vector 2 Occ=2.000000D+00 E=-1.764003D+00 10246 MO Center= 1.8D-01, 9.1D-01, -1.6D-01, r^2= 1.9D+00 10247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10248 ----- ------------ --------------- ----- ------------ --------------- 10249 60 0.477536 5 Li s 118 -0.395942 7 Li s 10250 61 0.304256 5 Li s 119 -0.252270 7 Li s 10251 73 0.153780 5 Li s 10252 10253 Vector 3 Occ=2.000000D+00 E=-1.764003D+00 10254 MO Center= 4.1D-01, -2.2D-01, 7.3D-01, r^2= 2.0D+00 10255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10256 ----- ------------ --------------- ----- ------------ --------------- 10257 89 0.489733 6 Li s 118 -0.326790 7 Li s 10258 90 0.312028 6 Li s 119 -0.208211 7 Li s 10259 60 -0.202757 5 Li s 102 0.157692 6 Li s 10260 10261 Vector 4 Occ=2.000000D+00 E=-1.764003D+00 10262 MO Center= -5.9D-01, -6.9D-01, -5.7D-01, r^2= 1.6D+00 10263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10264 ----- ------------ --------------- ----- ------------ --------------- 10265 1 0.538652 1 Li s 2 0.343195 1 Li s 10266 89 -0.218883 6 Li s 14 0.173554 1 Li s 10267 118 -0.168615 7 Li s 60 -0.151131 5 Li s 10268 10269 Vector 5 Occ=2.000000D+00 E=-2.147989D-01 10270 MO Center= -4.6D-08, -1.6D-07, 4.4D-08, r^2= 3.7D+00 10271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10272 ----- ------------ --------------- ----- ------------ --------------- 10273 6 0.149579 1 Li s 65 0.149592 5 Li s 10274 94 0.149592 6 Li s 123 0.149592 7 Li s 10275 32 0.148831 2 H s 42 0.148831 3 H s 10276 52 0.148832 4 H s 149 0.148830 8 H s 10277 33 -0.146891 2 H s 43 -0.146890 3 H s 10278 10279 Vector 6 Occ=2.000000D+00 E=-1.617486D-01 10280 MO Center= 6.5D-01, 6.1D-01, 5.6D-01, r^2= 3.5D+00 10281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10282 ----- ------------ --------------- ----- ------------ --------------- 10283 14 0.791526 1 Li s 131 -0.299852 7 Li s 10284 148 0.269288 8 H s 102 -0.266504 6 Li s 10285 149 0.264756 8 H s 73 -0.225167 5 Li s 10286 147 0.174826 8 H s 10287 10288 Vector 7 Occ=2.000000D+00 E=-1.617485D-01 10289 MO Center= -7.6D-01, -4.7D-01, 3.2D-01, r^2= 3.7D+00 10290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10291 ----- ------------ --------------- ----- ------------ --------------- 10292 73 0.748272 5 Li s 102 -0.449301 6 Li s 10293 131 -0.260784 7 Li s 31 0.255596 2 H s 10294 32 0.251281 2 H s 30 0.165935 2 H s 10295 41 -0.153562 3 H s 42 -0.150968 3 H s 10296 10297 Vector 8 Occ=2.000000D+00 E=-1.617485D-01 10298 MO Center= 1.1D-01, -1.4D-01, -8.8D-01, r^2= 3.8D+00 10299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10300 ----- ------------ --------------- ----- ------------ --------------- 10301 131 0.682122 7 Li s 102 -0.591926 6 Li s 10302 51 0.233233 4 H s 52 0.229290 4 H s 10303 41 -0.202377 3 H s 42 -0.198957 3 H s 10304 50 0.151416 4 H s 10305 10306 Vector 9 Occ=0.000000D+00 E=-5.912435D-02 10307 MO Center= -5.4D-06, -1.2D-05, -2.8D-05, r^2= 1.5D+01 10308 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10309 ----- ------------ --------------- ----- ------------ --------------- 10310 10 0.444628 1 Li s 69 0.444959 5 Li s 10311 98 0.445100 6 Li s 127 0.445141 7 Li s 10312 33 -0.246372 2 H s 43 -0.246385 3 H s 10313 53 -0.246388 4 H s 150 -0.246331 8 H s 10314 10315 Vector 10 Occ=0.000000D+00 E=-5.080120D-02 10316 MO Center= -8.9D-01, -9.4D-01, -1.3D+00, r^2= 1.1D+01 10317 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10318 ----- ------------ --------------- ----- ------------ --------------- 10319 10 1.828980 1 Li s 69 -0.868112 5 Li s 10320 14 0.679881 1 Li s 98 -0.515154 6 Li s 10321 127 -0.445709 7 Li s 73 -0.322515 5 Li s 10322 150 0.227755 8 H s 102 -0.191315 6 Li s 10323 6 0.175295 1 Li s 131 -0.166056 7 Li s 10324 10325 Vector 11 Occ=0.000000D+00 E=-5.080090D-02 10326 MO Center= 1.2D+00, 6.2D-01, -2.9D-01, r^2= 1.2D+01 10327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10328 ----- ------------ --------------- ----- ------------ --------------- 10329 69 1.619973 5 Li s 98 -1.155593 6 Li s 10330 127 -0.729847 7 Li s 73 0.596543 5 Li s 10331 102 -0.425829 6 Li s 131 -0.269112 7 Li s 10332 10 0.265505 1 Li s 33 0.201769 2 H s 10333 65 0.155357 5 Li s 10334 10335 Vector 12 Occ=0.000000D+00 E=-5.080079D-02 10336 MO Center= -2.9D-01, 3.2D-01, 1.6D+00, r^2= 1.2D+01 10337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10338 ----- ------------ --------------- ----- ------------ --------------- 10339 127 1.640300 7 Li s 98 -1.349538 6 Li s 10340 131 0.602939 7 Li s 102 -0.496108 6 Li s 10341 69 -0.210507 5 Li s 53 0.204370 4 H s 10342 43 -0.168120 3 H s 123 0.157334 7 Li s 10343 10344 Vector 13 Occ=0.000000D+00 E=-7.229831D-03 10345 MO Center= 1.6D-05, 1.7D-05, 1.8D-05, r^2= 2.0D+01 10346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10347 ----- ------------ --------------- ----- ------------ --------------- 10348 11 0.381130 1 Li px 70 -0.381377 5 Li px 10349 99 -0.381409 6 Li px 128 0.381129 7 Li px 10350 12 -0.292388 1 Li py 71 0.292422 5 Li py 10351 100 -0.292360 6 Li py 129 0.292550 7 Li py 10352 74 -0.163409 5 Li px 103 -0.163698 6 Li px 10353 10354 Vector 14 Occ=0.000000D+00 E=-7.229826D-03 10355 MO Center= 8.2D-06, 8.0D-06, 8.5D-06, r^2= 2.0D+01 10356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10357 ----- ------------ --------------- ----- ------------ --------------- 10358 13 0.388767 1 Li pz 72 0.388579 5 Li pz 10359 101 -0.389271 6 Li pz 130 -0.389207 7 Li pz 10360 12 -0.271245 1 Li py 71 0.271761 5 Li py 10361 100 -0.271158 6 Li py 129 0.271467 7 Li py 10362 105 -0.167765 6 Li pz 134 -0.167240 7 Li pz 10363 10364 Vector 15 Occ=0.000000D+00 E= 4.242236D-03 10365 MO Center= 1.3D+00, 1.3D+00, 1.5D+00, r^2= 3.9D+01 10366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10367 ----- ------------ --------------- ----- ------------ --------------- 10368 14 23.517489 1 Li s 73 -9.364876 5 Li s 10369 131 -7.199436 7 Li s 102 -6.953181 6 Li s 10370 16 2.361960 1 Li py 15 2.349758 1 Li px 10371 17 2.238416 1 Li pz 75 1.459644 5 Li py 10372 74 1.446735 5 Li px 133 1.322951 7 Li py 10373 10374 Vector 16 Occ=0.000000D+00 E= 4.249090D-03 10375 MO Center= -1.1D+00, -1.4D+00, 5.5D-01, r^2= 4.1D+01 10376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10377 ----- ------------ --------------- ----- ------------ --------------- 10378 73 21.382200 5 Li s 131 -12.678419 7 Li s 10379 102 -10.293195 6 Li s 76 2.565961 5 Li pz 10380 134 2.007508 7 Li pz 74 -1.937239 5 Li px 10381 105 1.855450 6 Li pz 75 -1.812359 5 Li py 10382 14 1.589409 1 Li s 132 -1.388361 7 Li px 10383 10384 Vector 17 Occ=0.000000D+00 E= 4.250388D-03 10385 MO Center= -1.7D-01, 1.6D-01, -2.0D+00, r^2= 4.1D+01 10386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10387 ----- ------------ --------------- ----- ------------ --------------- 10388 102 19.742706 6 Li s 131 -18.223890 7 Li s 10389 104 2.279674 6 Li py 103 -2.220074 6 Li px 10390 133 2.178205 7 Li py 132 -2.128646 7 Li px 10391 105 -1.330709 6 Li pz 73 -1.274642 5 Li s 10392 75 1.101377 5 Li py 134 1.075236 7 Li pz 10393 10394 Vector 18 Occ=0.000000D+00 E= 1.039569D-02 10395 MO Center= -2.7D-03, -2.2D-03, -3.7D-03, r^2= 7.9D+01 10396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10397 ----- ------------ --------------- ----- ------------ --------------- 10398 15 0.665162 1 Li px 16 0.664771 1 Li py 10399 17 0.666209 1 Li pz 76 0.655975 5 Li pz 10400 74 -0.649823 5 Li px 75 -0.650310 5 Li py 10401 104 0.651230 6 Li py 132 0.652795 7 Li px 10402 103 -0.646610 6 Li px 105 -0.645614 6 Li pz 10403 10404 Vector 19 Occ=0.000000D+00 E= 1.616835D-02 10405 MO Center= -2.3D+00, -2.1D+00, -2.6D+00, r^2= 8.0D+01 10406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10407 ----- ------------ --------------- ----- ------------ --------------- 10408 14 78.950698 1 Li s 73 -31.906649 5 Li s 10409 131 -26.899746 7 Li s 102 -20.141856 6 Li s 10410 16 9.070037 1 Li py 15 8.837661 1 Li px 10411 17 8.670465 1 Li pz 75 4.901761 5 Li py 10412 74 4.662088 5 Li px 133 4.464640 7 Li py 10413 10414 Vector 20 Occ=0.000000D+00 E= 1.618209D-02 10415 MO Center= 4.8D-01, 3.4D+00, -3.8D-01, r^2= 8.4D+01 10416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10417 ----- ------------ --------------- ----- ------------ --------------- 10418 73 67.727183 5 Li s 131 -59.708139 7 Li s 10419 102 -11.981557 6 Li s 76 8.568477 5 Li pz 10420 74 -7.965676 5 Li px 134 7.822640 7 Li pz 10421 132 -7.288652 7 Li px 75 -6.277506 5 Li py 10422 133 4.999681 7 Li py 14 3.963073 1 Li s 10423 10424 Vector 21 Occ=0.000000D+00 E= 1.618634D-02 10425 MO Center= 1.8D+00, -1.3D+00, 2.9D+00, r^2= 8.2D+01 10426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10427 ----- ------------ --------------- ----- ------------ --------------- 10428 102 75.346931 6 Li s 131 -44.101837 7 Li s 10429 73 -25.226143 5 Li s 104 9.166712 6 Li py 10430 103 -8.446458 6 Li px 105 -7.768512 6 Li pz 10431 133 6.364241 7 Li py 14 -6.019433 1 Li s 10432 132 -5.702419 7 Li px 75 4.682448 5 Li py 10433 10434 Vector 22 Occ=0.000000D+00 E= 2.834517D-02 10435 MO Center= -8.5D-03, 5.8D-04, 6.2D-04, r^2= 7.4D+01 10436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10437 ----- ------------ --------------- ----- ------------ --------------- 10438 75 -1.078516 5 Li py 133 -1.061277 7 Li py 10439 16 1.053281 1 Li py 105 1.009962 6 Li pz 10440 104 0.988674 6 Li py 134 0.992927 7 Li pz 10441 17 -0.933507 1 Li pz 76 -0.900788 5 Li pz 10442 102 -0.498418 6 Li s 73 0.368980 5 Li s 10443 10444 Vector 23 Occ=0.000000D+00 E= 2.834518D-02 10445 MO Center= 2.3D-03, -4.8D-03, -2.9D-03, r^2= 7.4D+01 10446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10447 ----- ------------ --------------- ----- ------------ --------------- 10448 74 -1.187738 5 Li px 103 -1.184797 6 Li px 10449 15 1.142581 1 Li px 132 1.114645 7 Li px 10450 134 0.671543 7 Li pz 17 -0.659040 1 Li pz 10451 105 0.655000 6 Li pz 76 -0.627526 5 Li pz 10452 133 0.518541 7 Li py 16 -0.511757 1 Li py 10453 10454 Vector 24 Occ=0.000000D+00 E= 2.857741D-02 10455 MO Center= 4.1D-01, 9.5D-03, 3.3D-01, r^2= 8.1D+01 10456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10457 ----- ------------ --------------- ----- ------------ --------------- 10458 73 9.746637 5 Li s 102 -9.557279 6 Li s 10459 104 -7.967007 6 Li py 76 6.982598 5 Li pz 10460 16 6.148235 1 Li py 17 -5.823328 1 Li pz 10461 134 3.583315 7 Li pz 133 -3.234130 7 Li py 10462 103 -2.895045 6 Li px 74 2.866088 5 Li px 10463 10464 Vector 25 Occ=0.000000D+00 E= 2.857950D-02 10465 MO Center= -1.1D-01, 3.1D-01, 4.1D-01, r^2= 8.1D+01 10466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10467 ----- ------------ --------------- ----- ------------ --------------- 10468 131 9.522050 7 Li s 132 8.498044 7 Li px 10469 15 -6.893901 1 Li px 73 -6.152211 5 Li s 10470 76 -5.143998 5 Li pz 17 4.331928 1 Li pz 10471 102 -4.255175 6 Li s 105 -4.249064 6 Li pz 10472 134 3.441271 7 Li pz 104 -3.326210 6 Li py 10473 10474 Vector 26 Occ=0.000000D+00 E= 2.858593D-02 10475 MO Center= 3.4D-01, 3.1D-01, 2.3D-01, r^2= 8.1D+01 10476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10477 ----- ------------ --------------- ----- ------------ --------------- 10478 74 6.604263 5 Li px 103 -6.633574 6 Li px 10479 75 -6.406772 5 Li py 133 6.404292 7 Li py 10480 105 5.265421 6 Li pz 134 -5.291098 7 Li pz 10481 16 1.318299 1 Li py 104 -1.321258 6 Li py 10482 15 -1.141492 1 Li px 132 1.112324 7 Li px 10483 10484 Vector 27 Occ=0.000000D+00 E= 2.897538D-02 10485 MO Center= 1.1D+00, 1.1D+00, 1.0D+00, r^2= 7.2D+01 10486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10487 ----- ------------ --------------- ----- ------------ --------------- 10488 14 89.177085 1 Li s 73 -32.974328 5 Li s 10489 131 -29.109844 7 Li s 102 -27.071470 6 Li s 10490 16 8.524737 1 Li py 15 8.314523 1 Li px 10491 17 7.844688 1 Li pz 75 4.986735 5 Li py 10492 74 4.921144 5 Li px 133 4.551757 7 Li py 10493 10494 Vector 28 Occ=0.000000D+00 E= 2.902665D-02 10495 MO Center= -8.4D-01, -1.9D+00, -3.4D-02, r^2= 7.1D+01 10496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10497 ----- ------------ --------------- ----- ------------ --------------- 10498 73 78.992096 5 Li s 131 -61.047218 7 Li s 10499 102 -21.181507 6 Li s 74 -7.910004 5 Li px 10500 76 7.769410 5 Li pz 134 7.666300 7 Li pz 10501 75 -6.149609 5 Li py 132 -5.799254 7 Li px 10502 105 4.990005 6 Li pz 17 4.928094 1 Li pz 10503 10504 Vector 29 Occ=0.000000D+00 E= 2.903806D-02 10505 MO Center= -9.0D-01, 9.6D-02, -2.0D+00, r^2= 7.1D+01 10506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10507 ----- ------------ --------------- ----- ------------ --------------- 10508 102 81.511377 6 Li s 131 -57.168886 7 Li s 10509 73 -22.010971 5 Li s 103 -7.994702 6 Li px 10510 104 7.749079 6 Li py 133 7.121852 7 Li py 10511 105 -6.760098 6 Li pz 132 -5.655645 7 Li px 10512 75 5.078975 5 Li py 16 4.463944 1 Li py 10513 10514 Vector 30 Occ=0.000000D+00 E= 2.971349D-02 10515 MO Center= 2.2D-02, 2.0D-02, 3.3D-02, r^2= 5.4D+01 10516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10517 ----- ------------ --------------- ----- ------------ --------------- 10518 105 1.223672 6 Li pz 134 1.219009 7 Li pz 10519 103 1.203545 6 Li px 133 1.196181 7 Li py 10520 74 1.170699 5 Li px 75 1.167516 5 Li py 10521 104 -1.127301 6 Li py 132 -1.120348 7 Li px 10522 10 1.101864 1 Li s 14 1.103110 1 Li s 10523 10524 Vector 31 Occ=0.000000D+00 E= 5.211380D-02 10525 MO Center= -5.9D-01, -5.6D-01, -6.9D-01, r^2= 6.5D+01 10526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10527 ----- ------------ --------------- ----- ------------ --------------- 10528 14 124.287830 1 Li s 73 -50.481265 5 Li s 10529 131 -38.487890 7 Li s 102 -35.318482 6 Li s 10530 16 13.274094 1 Li py 15 13.176059 1 Li px 10531 17 12.784243 1 Li pz 10 8.788570 1 Li s 10532 75 7.168208 5 Li py 74 7.058789 5 Li px 10533 10534 Vector 32 Occ=0.000000D+00 E= 5.218464D-02 10535 MO Center= 4.0D-01, 7.2D-01, -2.3D-01, r^2= 6.6D+01 10536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10537 ----- ------------ --------------- ----- ------------ --------------- 10538 73 113.071206 5 Li s 131 -75.685240 7 Li s 10539 102 -46.629243 6 Li s 76 13.487712 5 Li pz 10540 74 -11.590408 5 Li px 75 -10.612852 5 Li py 10541 134 10.379302 7 Li pz 14 9.243295 1 Li s 10542 132 -8.508314 7 Li px 69 8.015630 5 Li s 10543 10544 Vector 33 Occ=0.000000D+00 E= 5.220031D-02 10545 MO Center= 1.7D-01, -1.7D-01, 9.0D-01, r^2= 6.6D+01 10546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10547 ----- ------------ --------------- ----- ------------ --------------- 10548 102 110.284882 6 Li s 131 -91.490800 7 Li s 10549 73 -15.497742 5 Li s 104 12.754543 6 Li py 10550 103 -12.309801 6 Li px 133 11.168783 7 Li py 10551 132 -10.783084 7 Li px 105 -9.747452 6 Li pz 10552 98 7.801102 6 Li s 134 6.927355 7 Li pz 10553 10554 Vector 34 Occ=0.000000D+00 E= 5.532479D-02 10555 MO Center= -1.4D-01, 1.2D-01, -4.2D-01, r^2= 4.0D+01 10556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10557 ----- ------------ --------------- ----- ------------ --------------- 10558 17 4.958437 1 Li pz 76 -4.854581 5 Li pz 10559 15 -3.573502 1 Li px 132 3.452981 7 Li px 10560 75 -2.948782 5 Li py 133 2.873155 7 Li py 10561 72 2.651095 5 Li pz 13 -2.630189 1 Li pz 10562 74 -2.219705 5 Li px 103 2.099149 6 Li px 10563 10564 Vector 35 Occ=0.000000D+00 E= 5.532501D-02 10565 MO Center= 2.2D-02, -2.6D-01, 4.5D-03, r^2= 4.0D+01 10566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10567 ----- ------------ --------------- ----- ------------ --------------- 10568 16 4.600294 1 Li py 104 -4.418082 6 Li py 10569 103 -3.555837 6 Li px 74 3.459074 5 Li px 10570 15 -3.423717 1 Li px 132 3.326984 7 Li px 10571 100 2.436199 6 Li py 133 2.436795 7 Li py 10572 12 -2.399142 1 Li py 75 -2.254549 5 Li py 10573 10574 Vector 36 Occ=0.000000D+00 E= 5.532524D-02 10575 MO Center= 1.4D-01, 1.6D-01, 4.5D-01, r^2= 4.0D+01 10576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10577 ----- ------------ --------------- ----- ------------ --------------- 10578 105 4.990136 6 Li pz 134 -4.974758 7 Li pz 10579 75 -3.574475 5 Li py 133 3.477448 7 Li py 10580 74 3.110632 5 Li px 103 -3.052392 6 Li px 10581 101 -2.625712 6 Li pz 130 2.628909 7 Li pz 10582 129 -1.892797 7 Li py 71 1.872673 5 Li py 10583 10584 Vector 37 Occ=0.000000D+00 E= 6.286178D-02 10585 MO Center= -5.4D-02, 6.0D-02, 4.0D-01, r^2= 2.6D+01 10586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10587 ----- ------------ --------------- ----- ------------ --------------- 10588 127 19.652427 7 Li s 98 -17.048254 6 Li s 10589 53 4.764924 4 H s 128 4.333831 7 Li px 10590 129 -4.276957 7 Li py 43 -4.133236 3 H s 10591 99 3.832325 6 Li px 130 -3.845432 7 Li pz 10592 100 -3.779168 6 Li py 101 3.194232 6 Li pz 10593 10594 Vector 38 Occ=0.000000D+00 E= 6.286300D-02 10595 MO Center= 3.1D-01, 2.0D-01, -1.1D-01, r^2= 2.6D+01 10596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10597 ----- ------------ --------------- ----- ------------ --------------- 10598 69 20.728696 5 Li s 98 -13.065140 6 Li s 10599 127 -8.944959 7 Li s 33 5.024615 2 H s 10600 72 4.618109 5 Li pz 71 -4.320129 5 Li py 10601 70 -4.200049 5 Li px 43 -3.168173 3 H s 10602 101 3.147110 6 Li pz 100 -2.851456 6 Li py 10603 10604 Vector 39 Occ=0.000000D+00 E= 6.287082D-02 10605 MO Center= -2.5D-01, -2.6D-01, -2.9D-01, r^2= 2.6D+01 10606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10607 ----- ------------ --------------- ----- ------------ --------------- 10608 10 22.586952 1 Li s 69 -8.768439 5 Li s 10609 98 -7.088794 6 Li s 127 -6.734049 7 Li s 10610 150 5.474024 8 H s 11 4.794069 1 Li px 10611 12 4.783792 1 Li py 13 4.737164 1 Li pz 10612 70 2.145204 5 Li px 33 -2.124998 2 H s 10613 10614 Vector 40 Occ=0.000000D+00 E= 7.261812D-02 10615 MO Center= -5.2D-04, -7.2D-04, -5.3D-04, r^2= 3.5D+01 10616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10617 ----- ------------ --------------- ----- ------------ --------------- 10618 33 3.185792 2 H s 43 3.185395 3 H s 10619 53 3.185118 4 H s 150 3.184815 8 H s 10620 10 -2.489075 1 Li s 69 -2.486977 5 Li s 10621 98 -2.487091 6 Li s 127 -2.487943 7 Li s 10622 11 -1.634436 1 Li px 12 -1.634373 1 Li py 10623 10624 Vector 41 Occ=0.000000D+00 E= 9.440959D-02 10625 MO Center= -8.2D-04, -4.7D-04, 3.2D-05, r^2= 2.4D+01 10626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10627 ----- ------------ --------------- ----- ------------ --------------- 10628 11 0.840799 1 Li px 70 -0.839855 5 Li px 10629 99 -0.839326 6 Li px 128 0.841006 7 Li px 10630 12 -0.673451 1 Li py 71 0.673023 5 Li py 10631 100 -0.674099 6 Li py 129 0.672605 7 Li py 10632 74 0.518326 5 Li px 103 0.520303 6 Li px 10633 10634 Vector 42 Occ=0.000000D+00 E= 9.440960D-02 10635 MO Center= 2.1D-04, 8.5D-05, -9.2D-04, r^2= 2.4D+01 10636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10637 ----- ------------ --------------- ----- ------------ --------------- 10638 13 0.874803 1 Li pz 72 0.874275 5 Li pz 10639 101 -0.872990 6 Li pz 130 -0.873305 7 Li pz 10640 12 -0.580936 1 Li py 71 0.581505 5 Li py 10641 100 -0.581900 6 Li py 129 0.581678 7 Li py 10642 105 0.540639 6 Li pz 134 0.539414 7 Li pz 10643 10644 Vector 43 Occ=0.000000D+00 E= 9.766223D-02 10645 MO Center= -9.3D-01, -9.0D-01, -1.1D+00, r^2= 3.7D+01 10646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10647 ----- ------------ --------------- ----- ------------ --------------- 10648 14 96.876875 1 Li s 73 -38.589997 5 Li s 10649 131 -30.473939 7 Li s 102 -27.767244 6 Li s 10650 16 9.489212 1 Li py 15 9.381253 1 Li px 10651 17 9.058483 1 Li pz 75 5.398199 5 Li py 10652 74 5.291516 5 Li px 133 4.831378 7 Li py 10653 10654 Vector 44 Occ=0.000000D+00 E= 9.771680D-02 10655 MO Center= 5.9D-01, 1.1D+00, -3.5D-01, r^2= 3.8D+01 10656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10657 ----- ------------ --------------- ----- ------------ --------------- 10658 73 88.187990 5 Li s 131 -60.626130 7 Li s 10659 102 -33.887919 6 Li s 76 9.868270 5 Li pz 10660 74 -8.292177 5 Li px 134 7.948062 7 Li pz 10661 75 -7.237743 5 Li py 14 6.337853 1 Li s 10662 132 -6.356144 7 Li px 105 6.085030 6 Li pz 10663 10664 Vector 45 Occ=0.000000D+00 E= 9.772815D-02 10665 MO Center= 3.2D-01, -2.8D-01, 1.4D+00, r^2= 3.8D+01 10666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10667 ----- ------------ --------------- ----- ------------ --------------- 10668 102 86.975389 6 Li s 131 -69.830230 7 Li s 10669 73 -14.384634 5 Li s 104 9.371525 6 Li py 10670 103 -8.922749 6 Li px 133 8.187874 7 Li py 10671 132 -7.723693 7 Li px 105 -6.739230 6 Li pz 10672 75 4.325696 5 Li py 134 4.195001 7 Li pz 10673 10674 Vector 46 Occ=0.000000D+00 E= 9.830476D-02 10675 MO Center= 2.7D-02, 2.4D-02, 3.8D-02, r^2= 3.9D+01 10676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10677 ----- ------------ --------------- ----- ------------ --------------- 10678 33 3.802366 2 H s 43 3.816107 3 H s 10679 53 3.813696 4 H s 150 3.747979 8 H s 10680 102 -1.456240 6 Li s 131 -1.374079 7 Li s 10681 99 1.148335 6 Li px 101 1.152305 6 Li pz 10682 130 1.151095 7 Li pz 70 1.141097 5 Li px 10683 10684 Vector 47 Occ=0.000000D+00 E= 1.181706D-01 10685 MO Center= 4.3D-05, -1.4D-04, -6.0D-05, r^2= 2.6D+01 10686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10687 ----- ------------ --------------- ----- ------------ --------------- 10688 33 11.747950 2 H s 43 11.746070 3 H s 10689 53 11.745422 4 H s 150 11.742429 8 H s 10690 10 -9.669785 1 Li s 69 -9.693388 5 Li s 10691 98 -9.684026 6 Li s 127 -9.680043 7 Li s 10692 11 -2.710505 1 Li px 12 -2.710876 1 Li py 10693 10694 Vector 48 Occ=0.000000D+00 E= 1.224260D-01 10695 MO Center= 1.5D-01, 1.6D-01, 3.1D-01, r^2= 2.6D+01 10696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10697 ----- ------------ --------------- ----- ------------ --------------- 10698 10 29.029271 1 Li s 69 -17.482981 5 Li s 10699 98 -6.419571 6 Li s 11 5.438583 1 Li px 10700 150 -5.359281 8 H s 12 5.301789 1 Li py 10701 127 -5.108070 7 Li s 70 4.265493 5 Li px 10702 13 4.148350 1 Li pz 71 4.128783 5 Li py 10703 10704 Vector 49 Occ=0.000000D+00 E= 1.224394D-01 10705 MO Center= -2.4D-01, -7.1D-02, 2.7D-02, r^2= 2.6D+01 10706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10707 ----- ------------ --------------- ----- ------------ --------------- 10708 69 24.300985 5 Li s 98 -20.564812 6 Li s 10709 127 -11.758337 7 Li s 10 8.017821 1 Li s 10710 72 5.835679 5 Li pz 101 5.457345 6 Li pz 10711 130 4.563511 7 Li pz 33 -4.482230 2 H s 10712 13 4.183382 1 Li pz 43 3.795420 3 H s 10713 10714 Vector 50 Occ=0.000000D+00 E= 1.224494D-01 10715 MO Center= 8.4D-02, -9.0D-02, -3.4D-01, r^2= 2.6D+01 10716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10717 ----- ------------ --------------- ----- ------------ --------------- 10718 127 27.345643 7 Li s 98 -21.163154 6 Li s 10719 128 5.393355 7 Li px 129 -5.216408 7 Li py 10720 53 -5.046077 4 H s 99 4.765670 6 Li px 10721 100 -4.588314 6 Li py 69 -3.938703 5 Li s 10722 43 3.903383 3 H s 130 -3.420467 7 Li pz 10723 10724 Vector 51 Occ=0.000000D+00 E= 1.591993D-01 10725 MO Center= -3.1D-02, 2.8D-02, -3.9D-01, r^2= 2.1D+01 10726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10727 ----- ------------ --------------- ----- ------------ --------------- 10728 13 3.085123 1 Li pz 72 -3.086221 5 Li pz 10729 17 -2.681251 1 Li pz 76 2.679061 5 Li pz 10730 9 -1.900141 1 Li pz 68 1.899070 5 Li pz 10731 11 -1.717037 1 Li px 128 1.717754 7 Li px 10732 71 -1.597717 5 Li py 129 1.598462 7 Li py 10733 10734 Vector 52 Occ=0.000000D+00 E= 1.591993D-01 10735 MO Center= -2.2D-01, -2.8D-01, 1.1D-01, r^2= 2.1D+01 10736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10737 ----- ------------ --------------- ----- ------------ --------------- 10738 12 -2.769918 1 Li py 100 2.770920 6 Li py 10739 11 2.568148 1 Li px 128 -2.569161 7 Li px 10740 16 2.409222 1 Li py 104 -2.404241 6 Li py 10741 15 -2.232932 1 Li px 132 2.229257 7 Li px 10742 8 1.706290 1 Li py 96 -1.704883 6 Li py 10743 10744 Vector 53 Occ=0.000000D+00 E= 1.591995D-01 10745 MO Center= 2.5D-01, 2.6D-01, 2.8D-01, r^2= 2.1D+01 10746 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10747 ----- ------------ --------------- ----- ------------ --------------- 10748 101 2.600574 6 Li pz 130 -2.600624 7 Li pz 10749 70 2.476453 5 Li px 71 -2.487678 5 Li py 10750 99 -2.476643 6 Li px 129 2.487913 7 Li py 10751 105 -2.261025 6 Li pz 134 2.260900 7 Li pz 10752 74 -2.152646 5 Li px 75 2.162661 5 Li py 10753 10754 Vector 54 Occ=0.000000D+00 E= 1.693694D-01 10755 MO Center= -4.2D-02, -4.2D-02, -4.3D-02, r^2= 1.9D+01 10756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10757 ----- ------------ --------------- ----- ------------ --------------- 10758 14 33.960544 1 Li s 73 -11.630119 5 Li s 10759 131 -11.366374 7 Li s 102 -10.964224 6 Li s 10760 150 -5.924658 8 H s 10 -5.048906 1 Li s 10761 15 3.728359 1 Li px 16 3.740607 1 Li py 10762 17 3.719665 1 Li pz 149 2.320324 8 H s 10763 10764 Vector 55 Occ=0.000000D+00 E= 1.693774D-01 10765 MO Center= 9.0D-03, 6.3D-02, -7.3D-03, r^2= 1.9D+01 10766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10767 ----- ------------ --------------- ----- ------------ --------------- 10768 73 29.370118 5 Li s 131 -25.812360 7 Li s 10769 33 -5.117293 2 H s 53 4.497092 4 H s 10770 69 -4.358032 5 Li s 127 3.828274 7 Li s 10771 102 -3.766234 6 Li s 76 3.517521 5 Li pz 10772 74 -3.402806 5 Li px 134 3.198629 7 Li pz 10773 10774 Vector 56 Occ=0.000000D+00 E= 1.693777D-01 10775 MO Center= 3.5D-02, -2.0D-02, 5.2D-02, r^2= 1.9D+01 10776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10777 ----- ------------ --------------- ----- ------------ --------------- 10778 102 31.984445 6 Li s 131 -19.019925 7 Li s 10779 73 -12.604970 5 Li s 43 -5.571616 3 H s 10780 98 -4.743295 6 Li s 104 3.812522 6 Li py 10781 103 -3.455781 6 Li px 53 3.313185 4 H s 10782 105 -3.267823 6 Li pz 127 2.819861 7 Li s 10783 10784 Vector 57 Occ=0.000000D+00 E= 1.927413D-01 10785 MO Center= 4.0D-02, 3.8D-02, 7.1D-02, r^2= 1.9D+01 10786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10787 ----- ------------ --------------- ----- ------------ --------------- 10788 14 43.848075 1 Li s 73 -24.817433 5 Li s 10789 10 13.412480 1 Li s 131 -10.273616 7 Li s 10790 102 -8.757192 6 Li s 69 -7.593693 5 Li s 10791 6 -5.724534 1 Li s 16 4.593370 1 Li py 10792 15 4.541893 1 Li px 17 4.050887 1 Li pz 10793 10794 Vector 58 Occ=0.000000D+00 E= 1.927446D-01 10795 MO Center= -2.4D-02, -5.3D-02, 9.5D-03, r^2= 1.9D+01 10796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10797 ----- ------------ --------------- ----- ------------ --------------- 10798 73 37.520743 5 Li s 131 -29.048229 7 Li s 10799 102 -19.065901 6 Li s 69 11.459648 5 Li s 10800 14 10.593307 1 Li s 127 -8.879285 7 Li s 10801 98 -5.827939 6 Li s 65 -4.889632 5 Li s 10802 76 4.537409 5 Li pz 134 3.880306 7 Li pz 10803 10804 Vector 59 Occ=0.000000D+00 E= 1.927467D-01 10805 MO Center= -1.6D-02, 1.5D-02, -8.0D-02, r^2= 1.9D+01 10806 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10807 ----- ------------ --------------- ----- ------------ --------------- 10808 102 40.072773 6 Li s 131 -33.108618 7 Li s 10809 98 12.243195 6 Li s 127 -10.115116 7 Li s 10810 94 -5.222986 6 Li s 73 -4.607186 5 Li s 10811 104 4.385563 6 Li py 103 -4.312385 6 Li px 10812 123 4.315116 7 Li s 133 3.846020 7 Li py 10813 10814 Vector 60 Occ=0.000000D+00 E= 1.965353D-01 10815 MO Center= 1.7D-05, 2.1D-05, -3.7D-05, r^2= 1.2D+01 10816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10817 ----- ------------ --------------- ----- ------------ --------------- 10818 33 9.391887 2 H s 43 9.391916 3 H s 10819 53 9.391969 4 H s 150 9.391698 8 H s 10820 10 -6.662229 1 Li s 69 -6.666260 5 Li s 10821 98 -6.664294 6 Li s 127 -6.664984 7 Li s 10822 11 -1.595733 1 Li px 12 -1.595647 1 Li py 10823 10824 Vector 61 Occ=0.000000D+00 E= 2.834189D-01 10825 MO Center= -5.3D-05, -5.1D-05, -1.5D-05, r^2= 1.3D+01 10826 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10827 ----- ------------ --------------- ----- ------------ --------------- 10828 33 3.489456 2 H s 43 3.489486 3 H s 10829 53 3.489506 4 H s 150 3.489361 8 H s 10830 10 -2.477601 1 Li s 69 -2.478659 5 Li s 10831 98 -2.478616 6 Li s 127 -2.478707 7 Li s 10832 32 -1.855486 2 H s 42 -1.855453 3 H s 10833 10834 Vector 62 Occ=0.000000D+00 E= 2.887732D-01 10835 MO Center= -6.0D-06, 1.1D-06, 1.3D-05, r^2= 1.0D+01 10836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10837 ----- ------------ --------------- ----- ------------ --------------- 10838 25 0.852237 1 Li dxy 84 0.852282 5 Li dxy 10839 113 -0.852247 6 Li dxy 142 -0.852300 7 Li dxy 10840 26 -0.598058 1 Li dxz 85 0.598067 5 Li dxz 10841 114 -0.598208 6 Li dxz 143 0.598208 7 Li dxz 10842 9 0.488546 1 Li pz 68 0.488603 5 Li pz 10843 10844 Vector 63 Occ=0.000000D+00 E= 2.887732D-01 10845 MO Center= 6.0D-06, -1.7D-06, -1.6D-05, r^2= 1.0D+01 10846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10847 ----- ------------ --------------- ----- ------------ --------------- 10848 28 0.837331 1 Li dyz 87 -0.837422 5 Li dyz 10849 116 -0.837365 6 Li dyz 145 0.837444 7 Li dyz 10850 26 -0.638737 1 Li dxz 85 0.638838 5 Li dxz 10851 114 -0.638818 6 Li dxz 143 0.638728 7 Li dxz 10852 7 0.479911 1 Li px 66 -0.479726 5 Li px 10853 10854 Vector 64 Occ=0.000000D+00 E= 2.977013D-01 10855 MO Center= 7.0D-02, -6.9D-02, -4.2D-01, r^2= 9.4D+00 10856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10857 ----- ------------ --------------- ----- ------------ --------------- 10858 29 1.081679 1 Li dzz 88 -1.081761 5 Li dzz 10859 9 0.632634 1 Li pz 68 -0.633061 5 Li pz 10860 27 -0.629517 1 Li dyy 83 0.632137 5 Li dxx 10861 112 -0.632157 6 Li dxx 115 0.629515 6 Li dyy 10862 25 0.459732 1 Li dxy 84 -0.459747 5 Li dxy 10863 10864 Vector 65 Occ=0.000000D+00 E= 2.977013D-01 10865 MO Center= -2.9D-01, -1.8D-01, 7.8D-02, r^2= 9.5D+00 10866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10867 ----- ------------ --------------- ----- ------------ --------------- 10868 24 0.983242 1 Li dxx 141 -0.983094 7 Li dxx 10869 27 -0.870172 1 Li dyy 115 0.870017 6 Li dyy 10870 7 0.575324 1 Li px 124 -0.574540 7 Li px 10871 8 -0.509245 1 Li py 96 0.508403 6 Li py 10872 86 -0.503384 5 Li dyy 144 0.503559 7 Li dyy 10873 10874 Vector 66 Occ=0.000000D+00 E= 2.977013D-01 10875 MO Center= 2.2D-01, 2.5D-01, 3.4D-01, r^2= 9.4D+00 10876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10877 ----- ------------ --------------- ----- ------------ --------------- 10878 117 0.977752 6 Li dzz 146 -0.977791 7 Li dzz 10879 86 -0.854800 5 Li dyy 144 0.854905 7 Li dyy 10880 83 0.796401 5 Li dxx 112 -0.796476 6 Li dxx 10881 97 -0.571660 6 Li pz 126 0.571865 7 Li pz 10882 67 0.499871 5 Li py 125 -0.500432 7 Li py 10883 10884 Vector 67 Occ=0.000000D+00 E= 3.059265D-01 10885 MO Center= -5.4D-01, -5.4D-01, -9.2D-01, r^2= 1.8D+01 10886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10887 ----- ------------ --------------- ----- ------------ --------------- 10888 14 48.120714 1 Li s 73 -26.379866 5 Li s 10889 6 -11.419608 1 Li s 102 -11.012552 6 Li s 10890 131 -10.728429 7 Li s 7 -6.695701 1 Li px 10891 8 -6.683326 1 Li py 65 6.260262 5 Li s 10892 9 -6.002362 1 Li pz 15 4.801902 1 Li px 10893 10894 Vector 68 Occ=0.000000D+00 E= 3.059384D-01 10895 MO Center= 5.7D-01, 5.1D-01, -1.6D-01, r^2= 1.9D+01 10896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10897 ----- ------------ --------------- ----- ------------ --------------- 10898 73 41.746455 5 Li s 102 -27.294468 6 Li s 10899 131 -25.403884 7 Li s 14 10.951882 1 Li s 10900 65 -9.897534 5 Li s 68 -6.700432 5 Li pz 10901 94 6.472633 6 Li s 123 6.025322 7 Li s 10902 97 -5.189340 6 Li pz 67 5.090633 5 Li py 10903 10904 Vector 69 Occ=0.000000D+00 E= 3.059452D-01 10905 MO Center= -3.5D-02, 3.5D-02, 1.1D+00, r^2= 1.8D+01 10906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10907 ----- ------------ --------------- ----- ------------ --------------- 10908 131 -40.974811 7 Li s 102 39.669229 6 Li s 10909 123 9.715778 7 Li s 94 -9.405597 6 Li s 10910 124 6.081788 7 Li px 125 -6.062324 7 Li py 10911 95 5.945810 6 Li px 96 -5.924557 6 Li py 10912 132 -4.429977 7 Li px 133 4.412339 7 Li py 10913 10914 Vector 70 Occ=0.000000D+00 E= 3.584283D-01 10915 MO Center= -6.7D-02, -3.6D-02, 2.4D-02, r^2= 1.0D+01 10916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10917 ----- ------------ --------------- ----- ------------ --------------- 10918 69 11.978495 5 Li s 98 -7.664370 6 Li s 10919 73 -5.109310 5 Li s 127 -3.933059 7 Li s 10920 65 3.281887 5 Li s 102 3.270664 6 Li s 10921 33 -3.093143 2 H s 68 2.626442 5 Li pz 10922 67 -2.434247 5 Li py 66 -2.235644 5 Li px 10923 10924 Vector 71 Occ=0.000000D+00 E= 3.584290D-01 10925 MO Center= 1.3D-02, -1.6D-02, -7.4D-02, r^2= 1.0D+01 10926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10927 ----- ------------ --------------- ----- ------------ --------------- 10928 127 11.254312 7 Li s 98 -9.281802 6 Li s 10929 131 -4.801024 7 Li s 102 3.959636 6 Li s 10930 123 3.083649 7 Li s 53 -2.906028 4 H s 10931 94 -2.543228 6 Li s 124 2.500531 7 Li px 10932 43 2.396693 3 H s 125 -2.366122 7 Li py 10933 10934 Vector 72 Occ=0.000000D+00 E= 3.584356D-01 10935 MO Center= 5.4D-02, 5.2D-02, 4.9D-02, r^2= 1.0D+01 10936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10937 ----- ------------ --------------- ----- ------------ --------------- 10938 10 12.774932 1 Li s 14 -5.437425 1 Li s 10939 127 -4.612563 7 Li s 98 -4.301265 6 Li s 10940 69 -3.859528 5 Li s 6 3.499349 1 Li s 10941 150 -3.298853 8 H s 9 2.614779 1 Li pz 10942 8 2.590984 1 Li py 7 2.574135 1 Li px 10943 10944 Vector 73 Occ=0.000000D+00 E= 3.593339D-01 10945 MO Center= 1.1D-04, -3.1D-05, 3.9D-05, r^2= 1.1D+01 10946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10947 ----- ------------ --------------- ----- ------------ --------------- 10948 24 0.999894 1 Li dxx 83 0.999848 5 Li dxx 10949 112 0.999799 6 Li dxx 141 0.999713 7 Li dxx 10950 27 -0.783243 1 Li dyy 86 -0.783267 5 Li dyy 10951 115 -0.783118 6 Li dyy 144 -0.783116 7 Li dyy 10952 11 0.345502 1 Li px 70 -0.344644 5 Li px 10953 10954 Vector 74 Occ=0.000000D+00 E= 3.593339D-01 10955 MO Center= 1.6D-04, 4.2D-04, 6.9D-04, r^2= 1.1D+01 10956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10957 ----- ------------ --------------- ----- ------------ --------------- 10958 29 1.029316 1 Li dzz 88 1.029431 5 Li dzz 10959 117 1.029436 6 Li dzz 146 1.029472 7 Li dzz 10960 27 -0.702302 1 Li dyy 86 -0.702181 5 Li dyy 10961 115 -0.702267 6 Li dyy 144 -0.702496 7 Li dyy 10962 72 0.359282 5 Li pz 13 0.356593 1 Li pz 10963 10964 Vector 75 Occ=0.000000D+00 E= 3.805323D-01 10965 MO Center= 2.8D-01, 4.1D-01, 1.8D-01, r^2= 1.5D+01 10966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10967 ----- ------------ --------------- ----- ------------ --------------- 10968 67 4.621380 5 Li py 125 -4.620373 7 Li py 10969 66 -4.039989 5 Li px 95 4.039899 6 Li px 10970 97 -3.028222 6 Li pz 126 3.027498 7 Li pz 10971 71 -2.490246 5 Li py 129 2.490585 7 Li py 10972 85 -2.404450 5 Li dxz 143 2.404729 7 Li dxz 10973 10974 Vector 76 Occ=0.000000D+00 E= 3.805324D-01 10975 MO Center= 2.9D-02, -2.2D-02, -4.9D-01, r^2= 1.5D+01 10976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10977 ----- ------------ --------------- ----- ------------ --------------- 10978 9 4.985169 1 Li pz 68 -4.981153 5 Li pz 10979 66 -2.978119 5 Li px 95 2.975639 6 Li px 10980 7 -2.726204 1 Li px 124 2.723717 7 Li px 10981 13 -2.685308 1 Li pz 72 2.685687 5 Li pz 10982 25 -2.591068 1 Li dxy 84 2.594043 5 Li dxy 10983 10984 Vector 77 Occ=0.000000D+00 E= 3.805325D-01 10985 MO Center= -3.0D-01, -3.9D-01, 3.1D-01, r^2= 1.5D+01 10986 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10987 ----- ------------ --------------- ----- ------------ --------------- 10988 8 4.389767 1 Li py 96 -4.387201 6 Li py 10989 97 -3.959607 6 Li pz 126 3.958907 7 Li pz 10990 7 -3.927442 1 Li px 124 3.925112 7 Li px 10991 12 -2.364838 1 Li py 100 2.365079 6 Li py 10992 26 -2.281891 1 Li dxz 114 2.284349 6 Li dxz 10993 10994 Vector 78 Occ=0.000000D+00 E= 3.851502D-01 10995 MO Center= 1.6D-01, -1.9D-01, -6.1D-01, r^2= 1.1D+01 10996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10997 ----- ------------ --------------- ----- ------------ --------------- 10998 131 10.020588 7 Li s 102 -7.563824 6 Li s 10999 52 6.684624 4 H s 42 -5.045403 3 H s 11000 127 4.944212 7 Li s 98 -3.731729 6 Li s 11001 73 -1.964828 5 Li s 7 -1.828380 1 Li px 11002 67 1.744055 5 Li py 66 -1.529571 5 Li px 11003 11004 Vector 79 Occ=0.000000D+00 E= 3.851509D-01 11005 MO Center= -5.4D-01, -2.2D-01, 1.3D-01, r^2= 1.1D+01 11006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11007 ----- ------------ --------------- ----- ------------ --------------- 11008 73 9.808401 5 Li s 102 -7.241774 6 Li s 11009 32 6.541879 2 H s 42 -4.831043 3 H s 11010 69 4.839368 5 Li s 98 -3.573861 6 Li s 11011 131 -3.496798 7 Li s 52 -2.333197 4 H s 11012 9 -1.875589 1 Li pz 127 -1.726085 7 Li s 11013 11014 Vector 80 Occ=0.000000D+00 E= 3.851531D-01 11015 MO Center= 3.8D-01, 4.1D-01, 4.9D-01, r^2= 1.0D+01 11016 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11017 ----- ------------ --------------- ----- ------------ --------------- 11018 14 10.968687 1 Li s 149 7.313001 8 H s 11019 10 5.412588 1 Li s 73 -4.609964 5 Li s 11020 102 -3.415223 6 Li s 32 -3.075896 2 H s 11021 131 -2.943512 7 Li s 42 -2.275876 3 H s 11022 69 -2.276832 5 Li s 52 -1.961263 4 H s 11023 11024 Vector 81 Occ=0.000000D+00 E= 4.214734D-01 11025 MO Center= -5.3D-05, -5.9D-05, -3.4D-05, r^2= 1.4D+01 11026 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11027 ----- ------------ --------------- ----- ------------ --------------- 11028 10 2.870684 1 Li s 69 2.869937 5 Li s 11029 98 2.869907 6 Li s 127 2.869922 7 Li s 11030 6 2.165619 1 Li s 65 2.165391 5 Li s 11031 94 2.165437 6 Li s 123 2.165406 7 Li s 11032 33 -2.083531 2 H s 43 -2.083531 3 H s 11033 11034 Vector 82 Occ=0.000000D+00 E= 4.538435D-01 11035 MO Center= -1.8D-02, 2.9D-02, 5.2D-02, r^2= 1.1D+01 11036 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11037 ----- ------------ --------------- ----- ------------ --------------- 11038 131 13.399792 7 Li s 102 -8.612860 6 Li s 11039 127 5.015513 7 Li s 73 -4.710287 5 Li s 11040 52 3.239670 4 H s 98 -3.223604 6 Li s 11041 53 -2.696509 4 H s 42 -2.082177 3 H s 11042 7 -1.793487 1 Li px 69 -1.763014 5 Li s 11043 11044 Vector 83 Occ=0.000000D+00 E= 4.538435D-01 11045 MO Center= 5.9D-02, 1.3D-02, -1.0D-02, r^2= 1.1D+01 11046 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11047 ----- ------------ --------------- ----- ------------ --------------- 11048 73 12.691647 5 Li s 102 -10.475665 6 Li s 11049 69 4.750294 5 Li s 98 -3.921070 6 Li s 11050 32 3.067817 2 H s 33 -2.553553 2 H s 11051 42 -2.532603 3 H s 131 -2.272079 7 Li s 11052 43 2.107976 3 H s 9 -1.712863 1 Li pz 11053 11054 Vector 84 Occ=0.000000D+00 E= 4.538478D-01 11055 MO Center= -4.1D-02, -4.1D-02, -4.1D-02, r^2= 1.1D+01 11056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11057 ----- ------------ --------------- ----- ------------ --------------- 11058 14 14.393365 1 Li s 10 5.386460 1 Li s 11059 73 -4.873397 5 Li s 102 -4.803023 6 Li s 11060 131 -4.716968 7 Li s 149 3.478233 8 H s 11061 150 -2.895167 8 H s 69 -1.824312 5 Li s 11062 98 -1.797083 6 Li s 127 -1.764863 7 Li s 11063 11064 Vector 85 Occ=0.000000D+00 E= 4.738131D-01 11065 MO Center= 1.7D-05, 1.7D-05, 1.5D-05, r^2= 9.2D+00 11066 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11067 ----- ------------ --------------- ----- ------------ --------------- 11068 9 1.187513 1 Li pz 68 1.187544 5 Li pz 11069 97 -1.187759 6 Li pz 126 -1.187745 7 Li pz 11070 29 0.967151 1 Li dzz 88 0.967138 5 Li dzz 11071 117 0.967300 6 Li dzz 146 0.967273 7 Li dzz 11072 8 -0.826928 1 Li py 67 0.826940 5 Li py 11073 11074 Vector 86 Occ=0.000000D+00 E= 4.738131D-01 11075 MO Center= 2.5D-05, 2.8D-05, 3.1D-05, r^2= 9.2D+00 11076 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11077 ----- ------------ --------------- ----- ------------ --------------- 11078 7 1.163031 1 Li px 66 -1.163187 5 Li px 11079 95 -1.163184 6 Li px 124 1.163021 7 Li px 11080 24 0.947223 1 Li dxx 83 0.947268 5 Li dxx 11081 112 0.947274 6 Li dxx 141 0.947172 7 Li dxx 11082 8 -0.893887 1 Li py 67 0.894035 5 Li py 11083 11084 Vector 87 Occ=0.000000D+00 E= 4.944131D-01 11085 MO Center= -1.3D-02, 1.4D-02, 6.5D-02, r^2= 9.3D+00 11086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11087 ----- ------------ --------------- ----- ------------ --------------- 11088 127 7.691210 7 Li s 131 -6.438897 7 Li s 11089 98 -6.201945 6 Li s 102 5.192347 6 Li s 11090 52 -4.048577 4 H s 53 3.441417 4 H s 11091 42 3.264628 3 H s 43 -2.775029 3 H s 11092 146 -2.112076 7 Li dzz 144 -1.945685 7 Li dyy 11093 11094 Vector 88 Occ=0.000000D+00 E= 4.944133D-01 11095 MO Center= 4.1D-02, 1.4D-02, -4.8D-03, r^2= 9.3D+00 11096 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11097 ----- ------------ --------------- ----- ------------ --------------- 11098 69 6.843883 5 Li s 73 -5.728273 5 Li s 11099 98 -5.756422 6 Li s 102 4.819544 6 Li s 11100 32 -3.602493 2 H s 127 -3.571604 7 Li s 11101 33 3.062236 2 H s 42 3.030143 3 H s 11102 131 2.989901 7 Li s 43 -2.575735 3 H s 11103 11104 Vector 89 Occ=0.000000D+00 E= 4.944135D-01 11105 MO Center= -2.8D-02, -2.8D-02, -6.0D-02, r^2= 9.3D+00 11106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11107 ----- ------------ --------------- ----- ------------ --------------- 11108 10 8.234722 1 Li s 14 -6.886282 1 Li s 11109 69 -5.124257 5 Li s 149 -4.334169 8 H s 11110 73 4.290771 5 Li s 150 3.684225 8 H s 11111 32 2.697414 2 H s 33 -2.292923 2 H s 11112 29 -2.212322 1 Li dzz 24 -2.095595 1 Li dxx 11113 11114 Vector 90 Occ=0.000000D+00 E= 5.277790D-01 11115 MO Center= -5.0D-06, 1.9D-06, 1.0D-05, r^2= 1.1D+01 11116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11117 ----- ------------ --------------- ----- ------------ --------------- 11118 33 8.480062 2 H s 43 8.480025 3 H s 11119 53 8.480012 4 H s 150 8.480132 8 H s 11120 10 -5.903956 1 Li s 69 -5.903201 5 Li s 11121 98 -5.903128 6 Li s 127 -5.903130 7 Li s 11122 32 -3.932967 2 H s 42 -3.932970 3 H s 11123 11124 11125 center of mass 11126 -------------- 11127 x = -0.00000012 y = -0.00000014 z = -0.00000019 11128 11129 moments of inertia (a.u.) 11130 ------------------ 11131 204.555773275819 0.000018567795 0.000010717319 11132 0.000018567795 204.555780083752 0.000010398955 11133 0.000010717319 0.000010398955 204.555787899072 11134 11135 Multipole analysis of the density 11136 --------------------------------- 11137 11138 L x y z total alpha beta nuclear 11139 - - - - ----- ----- ---- ------- 11140 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 11141 11142 1 1 0 0 -0.000002 -0.000000 -0.000000 -0.000001 11143 1 0 1 0 -0.000002 -0.000000 -0.000000 -0.000002 11144 1 0 0 1 -0.000003 -0.000001 -0.000001 -0.000002 11145 11146 2 2 0 0 -15.428138 -33.909565 -33.909565 52.390991 11147 2 1 1 0 -0.000016 -0.000006 -0.000006 -0.000005 11148 2 1 0 1 -0.000012 -0.000006 -0.000006 -0.000001 11149 2 0 2 0 -15.428140 -33.909565 -33.909565 52.390990 11150 2 0 1 1 -0.000011 -0.000005 -0.000005 -0.000001 11151 2 0 0 2 -15.428144 -33.909566 -33.909566 52.390989 11152 11153 11154 11155 NWChem DFT Gradient Module 11156 -------------------------- 11157 11158 11159 11160 charge = 0.00 11161 wavefunction = closed shell 11162 11163 11164 11165 DFT ENERGY GRADIENTS 11166 11167 atom coordinates gradient 11168 x y z x y z 11169 1 li -1.760141 -1.760141 -1.760141 -0.000027 -0.000027 -0.000027 11170 2 h -1.950244 -1.950244 1.950244 0.000002 0.000002 -0.000002 11171 3 h -1.950244 1.950244 -1.950244 0.000002 -0.000002 0.000002 11172 4 h 1.950243 -1.950244 -1.950244 -0.000002 0.000002 0.000002 11173 5 li 1.760141 1.760141 -1.760142 0.000027 0.000027 -0.000027 11174 6 li 1.760142 -1.760142 1.760141 0.000027 -0.000027 0.000027 11175 7 li -1.760142 1.760141 1.760141 -0.000027 0.000027 0.000027 11176 8 h 1.950245 1.950245 1.950245 -0.000001 -0.000001 -0.000001 11177 11178 ---------------------------------------- 11179 | Time | 1-e(secs) | 2-e(secs) | 11180 ---------------------------------------- 11181 | CPU | 0.01 | 6.78 | 11182 ---------------------------------------- 11183 | WALL | 0.01 | 6.78 | 11184 ---------------------------------------- 11185 11186 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 11187 ---- ---------------- -------- -------- -------- -------- -------- -------- 11188@ 5 -32.16009761 -2.9D-05 0.00003 0.00002 0.00696 0.00722 268.3 11189 ok ok 11190 11191 11192 NWChem DFT Module 11193 ----------------- 11194 11195 11196 11197 11198 Summary of "ao basis" -> "ao basis" (cartesian) 11199 ------------------------------------------------------------------------------ 11200 Tag Description Shells Functions and Types 11201 ---------------- ------------------------------ ------ --------------------- 11202 li 6-311++G(2d,2p) 11 29 5s4p2d 11203 h 6-311++G(2d,2p) 6 10 4s2p 11204 11205 11206 Caching 1-el integrals 11207 11208 General Information 11209 ------------------- 11210 SCF calculation type: DFT 11211 Wavefunction type: closed shell. 11212 No. of atoms : 8 11213 No. of electrons : 16 11214 Alpha electrons : 8 11215 Beta electrons : 8 11216 Charge : 0 11217 Spin multiplicity: 1 11218 Use of symmetry is: off; symmetry adaption is: off 11219 Maximum number of iterations: *** 11220 This is a Direct SCF calculation. 11221 AO basis - number of functions: 156 11222 number of shells: 68 11223 Convergence on energy requested: 1.00D-06 11224 Convergence on density requested: 1.00D-05 11225 Convergence on gradient requested: 5.00D-04 11226 11227 XC Information 11228 -------------- 11229 M05 metaGGA Exchange Functional 1.000 11230 11231 Grid Information 11232 ---------------- 11233 Grid used for XC integration: medium 11234 Radial quadrature: Mura-Knowles 11235 Angular quadrature: Lebedev. 11236 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11237 --- ---------- --------- --------- --------- 11238 li 1.45 49 23.0 434 11239 h 0.35 45 17.0 434 11240 Grid pruning is: on 11241 Number of quadrature shells: 376 11242 Spatial weights used: Erf1 11243 11244 Convergence Information 11245 ----------------------- 11246 Convergence aids based upon iterative change in 11247 total energy or number of iterations. 11248 Levelshifting, if invoked, occurs when the 11249 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11250 DIIS, if invoked, will attempt to extrapolate 11251 using up to (NFOCK): 10 stored Fock matrices. 11252 11253 Damping( 0%) Levelshifting(0.5) DIIS 11254 --------------- ------------------- --------------- 11255 dE on: start ASAP start 11256 dE off: 2 iters *** iters *** iters 11257 11258 11259 Screening Tolerance Information 11260 ------------------------------- 11261 Density screening/tol_rho: 1.00D-10 11262 AO Gaussian exp screening on grid/accAOfunc: 14 11263 CD Gaussian exp screening on grid/accCDfunc: 20 11264 XC Gaussian exp screening on grid/accXCfunc: 20 11265 Schwarz screening/accCoul: 1.00D-08 11266 11267 11268 Loading old vectors from job with title : 11269 11270 11271 11272 Time after variat. SCF: 266.4 11273 Time prior to 1st pass: 266.4 11274 11275 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 11276 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11277 Max. records in memory = 16 Max. recs in file = 253312716 11278 11279 Grid integrated density: 16.000183958653 11280 Requested integration accuracy: 0.10E-05 11281 11282 Memory utilization after 1st SCF pass: 11283 Heap Space remaining (MW): 12.88 12882468 11284 Stack Space remaining (MW): 13.11 13106180 11285 11286 convergence iter energy DeltaE RMS-Dens Diis-err time 11287 ---------------- ----- ----------------- --------- --------- --------- ------ 11288 d= 0,ls=0.0,diis 1 -32.1600976383 -5.56D+01 4.57D-05 2.22D-07 269.6 11289 Grid integrated density: 16.000184000075 11290 Requested integration accuracy: 0.10E-05 11291 d= 0,ls=0.0,diis 2 -32.1600976350 3.22D-09 3.50D-05 1.46D-07 272.7 11292 Grid integrated density: 16.000183957915 11293 Requested integration accuracy: 0.10E-05 11294 d= 0,ls=0.0,diis 3 -32.1600976762 -4.11D-08 9.69D-06 2.06D-08 275.9 11295 11296 11297 Total DFT energy = -32.160097676159 11298 One electron energy = -88.950254879073 11299 Coulomb energy = 41.923436585229 11300 Exchange-Corr. energy = -8.616063016818 11301 Nuclear repulsion energy = 23.482783634503 11302 11303 Numeric. integr. density = 16.000183957915 11304 11305 Total iterative time = 9.5s 11306 11307 11308 11309 DFT Final Molecular Orbital Analysis 11310 ------------------------------------ 11311 11312 Vector 1 Occ=2.000000D+00 E=-1.764856D+00 11313 MO Center= 1.4D-05, 1.9D-05, 9.7D-06, r^2= 2.7D+00 11314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11315 ----- ------------ --------------- ----- ------------ --------------- 11316 1 0.311169 1 Li s 60 0.311180 5 Li s 11317 89 0.311177 6 Li s 118 0.311179 7 Li s 11318 2 0.201527 1 Li s 61 0.201534 5 Li s 11319 90 0.201533 6 Li s 119 0.201534 7 Li s 11320 11321 Vector 2 Occ=2.000000D+00 E=-1.764001D+00 11322 MO Center= 5.7D-02, 9.3D-01, -5.5D-02, r^2= 1.9D+00 11323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11324 ----- ------------ --------------- ----- ------------ --------------- 11325 60 0.454055 5 Li s 118 -0.427456 7 Li s 11326 61 0.289291 5 Li s 119 -0.272344 7 Li s 11327 11328 Vector 3 Occ=2.000000D+00 E=-1.764001D+00 11329 MO Center= 5.4D-01, -2.5D-01, 6.4D-01, r^2= 2.0D+00 11330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11331 ----- ------------ --------------- ----- ------------ --------------- 11332 89 0.496425 6 Li s 90 0.316286 6 Li s 11333 118 -0.284989 7 Li s 60 -0.245929 5 Li s 11334 119 -0.181574 7 Li s 102 0.160033 6 Li s 11335 61 -0.156688 5 Li s 11336 11337 Vector 4 Occ=2.000000D+00 E=-1.764001D+00 11338 MO Center= -5.9D-01, -6.8D-01, -5.8D-01, r^2= 1.6D+00 11339 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11340 ----- ------------ --------------- ----- ------------ --------------- 11341 1 0.539228 1 Li s 2 0.343557 1 Li s 11342 89 -0.212504 6 Li s 14 0.173941 1 Li s 11343 118 -0.167502 7 Li s 60 -0.159205 5 Li s 11344 11345 Vector 5 Occ=2.000000D+00 E=-2.148266D-01 11346 MO Center= -7.3D-08, -1.4D-07, 8.9D-08, r^2= 3.7D+00 11347 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11348 ----- ------------ --------------- ----- ------------ --------------- 11349 6 0.149554 1 Li s 65 0.149564 5 Li s 11350 94 0.149565 6 Li s 123 0.149565 7 Li s 11351 32 0.148792 2 H s 42 0.148793 3 H s 11352 52 0.148793 4 H s 149 0.148791 8 H s 11353 33 -0.146814 2 H s 43 -0.146813 3 H s 11354 11355 Vector 6 Occ=2.000000D+00 E=-1.617852D-01 11356 MO Center= 6.2D-01, 6.1D-01, 5.9D-01, r^2= 3.5D+00 11357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11358 ----- ------------ --------------- ----- ------------ --------------- 11359 14 0.792928 1 Li s 131 -0.278064 7 Li s 11360 148 0.269709 8 H s 149 0.265031 8 H s 11361 102 -0.261933 6 Li s 73 -0.252929 5 Li s 11362 147 0.175097 8 H s 11363 11364 Vector 7 Occ=2.000000D+00 E=-1.617851D-01 11365 MO Center= -7.6D-01, -4.3D-01, 2.8D-01, r^2= 3.8D+00 11366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11367 ----- ------------ --------------- ----- ------------ --------------- 11368 73 0.738807 5 Li s 102 -0.466703 6 Li s 11369 131 -0.261304 7 Li s 31 0.252266 2 H s 11370 32 0.247879 2 H s 30 0.163771 2 H s 11371 41 -0.159413 3 H s 42 -0.156639 3 H s 11372 11373 Vector 8 Occ=2.000000D+00 E=-1.617851D-01 11374 MO Center= 1.4D-01, -1.7D-01, -8.8D-01, r^2= 3.8D+00 11375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11376 ----- ------------ --------------- ----- ------------ --------------- 11377 131 0.691407 7 Li s 102 -0.580974 6 Li s 11378 51 0.236321 4 H s 52 0.232206 4 H s 11379 41 -0.198547 3 H s 42 -0.195090 3 H s 11380 50 0.153419 4 H s 11381 11382 Vector 9 Occ=0.000000D+00 E=-5.912170D-02 11383 MO Center= -8.3D-06, -1.4D-05, -2.8D-05, r^2= 1.5D+01 11384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11385 ----- ------------ --------------- ----- ------------ --------------- 11386 10 0.444496 1 Li s 69 0.444785 5 Li s 11387 98 0.444950 6 Li s 127 0.444984 7 Li s 11388 33 -0.246143 2 H s 43 -0.246156 3 H s 11389 53 -0.246160 4 H s 150 -0.246099 8 H s 11390 11391 Vector 10 Occ=0.000000D+00 E=-5.079209D-02 11392 MO Center= -8.9D-01, -9.5D-01, -1.3D+00, r^2= 1.1D+01 11393 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11394 ----- ------------ --------------- ----- ------------ --------------- 11395 10 1.831530 1 Li s 69 -0.861732 5 Li s 11396 14 0.681735 1 Li s 98 -0.525312 6 Li s 11397 127 -0.444459 7 Li s 73 -0.320006 5 Li s 11398 150 0.227879 8 H s 102 -0.195841 6 Li s 11399 6 0.175280 1 Li s 131 -0.165893 7 Li s 11400 11401 Vector 11 Occ=0.000000D+00 E=-5.079178D-02 11402 MO Center= 1.2D+00, 5.6D-01, -2.8D-01, r^2= 1.2D+01 11403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11404 ----- ------------ --------------- ----- ------------ --------------- 11405 69 1.618679 5 Li s 98 -1.192781 6 Li s 11406 127 -0.680197 7 Li s 73 0.596929 5 Li s 11407 102 -0.439962 6 Li s 10 0.254365 1 Li s 11408 131 -0.250791 7 Li s 33 0.201442 2 H s 11409 65 0.155012 5 Li s 11410 11411 Vector 12 Occ=0.000000D+00 E=-5.079166D-02 11412 MO Center= -3.5D-01, 3.9D-01, 1.6D+00, r^2= 1.2D+01 11413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11414 ----- ------------ --------------- ----- ------------ --------------- 11415 127 1.663392 7 Li s 98 -1.314879 6 Li s 11416 131 0.611994 7 Li s 102 -0.483845 6 Li s 11417 69 -0.255134 5 Li s 53 0.207110 4 H s 11418 43 -0.163666 3 H s 123 0.159336 7 Li s 11419 11420 Vector 13 Occ=0.000000D+00 E=-7.228243D-03 11421 MO Center= 1.2D-05, 1.0D-05, 1.6D-05, r^2= 2.0D+01 11422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11423 ----- ------------ --------------- ----- ------------ --------------- 11424 11 0.382063 1 Li px 70 -0.382237 5 Li px 11425 99 -0.382262 6 Li px 128 0.382004 7 Li px 11426 12 -0.290432 1 Li py 71 0.290535 5 Li py 11427 100 -0.290452 6 Li py 129 0.290684 7 Li py 11428 74 -0.163667 5 Li px 103 -0.163867 6 Li px 11429 11430 Vector 14 Occ=0.000000D+00 E=-7.228239D-03 11431 MO Center= 4.5D-06, 4.6D-06, 4.9D-06, r^2= 2.0D+01 11432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11433 ----- ------------ --------------- ----- ------------ --------------- 11434 13 0.388164 1 Li pz 72 0.388005 5 Li pz 11435 101 -0.388669 6 Li pz 130 -0.388621 7 Li pz 11436 12 -0.273402 1 Li py 71 0.273837 5 Li py 11437 100 -0.273302 6 Li py 129 0.273553 7 Li py 11438 105 -0.167394 6 Li pz 134 -0.166976 7 Li pz 11439 11440 Vector 15 Occ=0.000000D+00 E= 4.244833D-03 11441 MO Center= 1.3D+00, 1.3D+00, 1.5D+00, r^2= 3.9D+01 11442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11443 ----- ------------ --------------- ----- ------------ --------------- 11444 14 23.496503 1 Li s 73 -9.460410 5 Li s 11445 102 -7.338752 6 Li s 131 -6.697343 7 Li s 11446 15 2.372238 1 Li px 16 2.339231 1 Li py 11447 17 2.229960 1 Li pz 74 1.477866 5 Li px 11448 75 1.444260 5 Li py 103 1.343741 6 Li px 11449 11450 Vector 16 Occ=0.000000D+00 E= 4.250686D-03 11451 MO Center= -1.6D+00, -8.7D-01, 4.9D-01, r^2= 4.1D+01 11452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11453 ----- ------------ --------------- ----- ------------ --------------- 11454 73 21.164825 5 Li s 102 -14.407511 6 Li s 11455 131 -8.389845 7 Li s 76 2.542358 5 Li pz 11456 105 2.106692 6 Li pz 75 -2.010887 5 Li py 11457 134 1.725585 7 Li pz 74 -1.696618 5 Li px 11458 14 1.632549 1 Li s 104 -1.586879 6 Li py 11459 11460 Vector 17 Occ=0.000000D+00 E= 4.251937D-03 11461 MO Center= 3.9D-01, -4.4D-01, -2.0D+00, r^2= 4.0D+01 11462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11463 ----- ------------ --------------- ----- ------------ --------------- 11464 131 20.747668 7 Li s 102 -16.881181 6 Li s 11465 73 -3.214247 5 Li s 132 2.373832 7 Li px 11466 133 -2.234564 7 Li py 103 2.123542 6 Li px 11467 104 -1.993471 6 Li py 134 -1.517499 7 Li pz 11468 74 1.255121 5 Li px 15 1.004617 1 Li px 11469 11470 Vector 18 Occ=0.000000D+00 E= 1.039570D-02 11471 MO Center= -2.1D-03, -2.4D-03, -3.1D-03, r^2= 7.9D+01 11472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11473 ----- ------------ --------------- ----- ------------ --------------- 11474 15 0.663738 1 Li px 16 0.664031 1 Li py 11475 17 0.664779 1 Li pz 76 0.655407 5 Li pz 11476 74 -0.650451 5 Li px 75 -0.650164 5 Li py 11477 104 0.653129 6 Li py 132 0.652211 7 Li px 11478 103 -0.648857 6 Li px 105 -0.647854 6 Li pz 11479 11480 Vector 19 Occ=0.000000D+00 E= 1.617436D-02 11481 MO Center= -2.1D+00, -2.4D+00, -2.5D+00, r^2= 8.0D+01 11482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11483 ----- ------------ --------------- ----- ------------ --------------- 11484 14 79.109352 1 Li s 73 -29.740714 5 Li s 11485 102 -27.492960 6 Li s 131 -21.873533 7 Li s 11486 15 9.029359 1 Li px 16 8.835245 1 Li py 11487 17 8.762615 1 Li pz 74 4.654124 5 Li px 11488 75 4.454805 5 Li py 103 4.459789 6 Li px 11489 11490 Vector 20 Occ=0.000000D+00 E= 1.618097D-02 11491 MO Center= 3.5D+00, 3.1D-01, -2.8D-01, r^2= 8.4D+01 11492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11493 ----- ------------ --------------- ----- ------------ --------------- 11494 73 66.982625 5 Li s 102 -61.543025 6 Li s 11495 76 8.397752 5 Li pz 75 -8.036590 5 Li py 11496 105 7.875621 6 Li pz 104 -7.593508 6 Li py 11497 131 -7.225687 7 Li s 74 -6.119382 5 Li px 11498 103 5.252764 6 Li px 134 3.077882 7 Li pz 11499 11500 Vector 21 Occ=0.000000D+00 E= 1.618231D-02 11501 MO Center= -1.3D+00, 2.1D+00, 2.8D+00, r^2= 8.2D+01 11502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11503 ----- ------------ --------------- ----- ------------ --------------- 11504 131 75.591799 7 Li s 102 -41.293530 6 Li s 11505 73 -29.681449 5 Li s 132 9.240006 7 Li px 11506 133 -8.316341 7 Li py 134 -7.897266 7 Li pz 11507 103 6.170931 6 Li px 104 -5.300070 6 Li py 11508 74 5.134455 5 Li px 14 -4.617239 1 Li s 11509 11510 Vector 22 Occ=0.000000D+00 E= 2.834469D-02 11511 MO Center= -6.0D-03, -4.0D-03, 2.7D-03, r^2= 7.4D+01 11512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11513 ----- ------------ --------------- ----- ------------ --------------- 11514 105 -1.192025 6 Li pz 134 -1.189707 7 Li pz 11515 17 1.151613 1 Li pz 76 1.094896 5 Li pz 11516 75 0.696881 5 Li py 133 0.668792 7 Li py 11517 16 -0.650954 1 Li py 104 -0.623537 6 Li py 11518 74 0.530814 5 Li px 103 0.497823 6 Li px 11519 11520 Vector 23 Occ=0.000000D+00 E= 2.834470D-02 11521 MO Center= 2.1D-04, -6.7D-04, -4.5D-03, r^2= 7.4D+01 11522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11523 ----- ------------ --------------- ----- ------------ --------------- 11524 103 -1.071084 6 Li px 74 -1.062003 5 Li px 11525 15 1.045791 1 Li px 132 1.017593 7 Li px 11526 133 0.976904 7 Li py 75 0.965629 5 Li py 11527 16 -0.951550 1 Li py 104 -0.925927 6 Li py 11528 128 -0.345464 7 Li px 11 -0.341881 1 Li px 11529 11530 Vector 24 Occ=0.000000D+00 E= 2.857964D-02 11531 MO Center= 3.4D-01, 3.1D-01, 4.3D-02, r^2= 8.1D+01 11532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11533 ----- ------------ --------------- ----- ------------ --------------- 11534 73 11.291184 5 Li s 76 8.607731 5 Li pz 11535 17 -7.137689 1 Li pz 102 -6.039985 6 Li s 11536 104 -5.284473 6 Li py 16 4.081566 1 Li py 11537 133 -4.035307 7 Li py 131 -3.488591 7 Li s 11538 103 -3.456842 6 Li px 132 -3.378702 7 Li px 11539 11540 Vector 25 Occ=0.000000D+00 E= 2.858086D-02 11541 MO Center= -9.4D-02, 5.9D-02, 6.7D-01, r^2= 8.1D+01 11542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11543 ----- ------------ --------------- ----- ------------ --------------- 11544 131 -8.958466 7 Li s 102 8.178040 6 Li s 11545 132 -7.868083 7 Li px 104 6.689652 6 Li py 11546 15 6.378920 1 Li px 16 -5.538951 1 Li py 11547 105 4.991687 6 Li pz 134 -4.872126 7 Li pz 11548 75 1.668874 5 Li py 73 1.488958 5 Li s 11549 11550 Vector 26 Occ=0.000000D+00 E= 2.858738D-02 11551 MO Center= 3.4D-01, 3.0D-01, 2.2D-01, r^2= 8.1D+01 11552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11553 ----- ------------ --------------- ----- ------------ --------------- 11554 74 6.686839 5 Li px 103 -6.699427 6 Li px 11555 75 -6.359874 5 Li py 133 6.378361 7 Li py 11556 105 5.170239 6 Li pz 134 -5.173337 7 Li pz 11557 16 1.516876 1 Li py 104 -1.498855 6 Li py 11558 15 -1.192407 1 Li px 132 1.180195 7 Li px 11559 11560 Vector 27 Occ=0.000000D+00 E= 2.898326D-02 11561 MO Center= 1.1D+00, 1.1D+00, 1.0D+00, r^2= 7.2D+01 11562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11563 ----- ------------ --------------- ----- ------------ --------------- 11564 14 89.304683 1 Li s 73 -31.039671 5 Li s 11565 102 -30.001578 6 Li s 131 -28.244281 7 Li s 11566 15 8.434515 1 Li px 16 8.266683 1 Li py 11567 17 8.006771 1 Li pz 74 4.790882 5 Li px 11568 75 4.733803 5 Li py 103 4.583045 6 Li px 11569 11570 Vector 28 Occ=0.000000D+00 E= 2.902749D-02 11571 MO Center= -1.8D+00, -1.0D+00, 2.0D-02, r^2= 7.1D+01 11572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11573 ----- ------------ --------------- ----- ------------ --------------- 11574 73 80.846285 5 Li s 102 -57.170805 6 Li s 11575 131 -24.959449 7 Li s 75 -8.010037 5 Li py 11576 76 7.837106 5 Li pz 105 7.489993 6 Li pz 11577 74 -6.486542 5 Li px 104 -5.449088 6 Li py 11578 134 5.148548 7 Li pz 17 4.840813 1 Li pz 11579 11580 Vector 29 Occ=0.000000D+00 E= 2.903225D-02 11581 MO Center= 5.9D-02, -7.6D-01, -2.0D+00, r^2= 7.1D+01 11582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11583 ----- ------------ --------------- ----- ------------ --------------- 11584 131 80.227316 7 Li s 102 -60.667548 6 Li s 11585 73 -18.110218 5 Li s 133 -7.979303 7 Li py 11586 132 7.735382 7 Li px 103 7.364877 6 Li px 11587 134 -6.429318 7 Li pz 104 -5.970571 6 Li py 11588 74 4.774283 5 Li px 15 4.407934 1 Li px 11589 11590 Vector 30 Occ=0.000000D+00 E= 2.971763D-02 11591 MO Center= 1.7D-02, 2.0D-02, 3.0D-02, r^2= 5.4D+01 11592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11593 ----- ------------ --------------- ----- ------------ --------------- 11594 134 1.215753 7 Li pz 105 1.207304 6 Li pz 11595 133 1.199079 7 Li py 103 1.184666 6 Li px 11596 75 1.166692 5 Li py 74 1.160650 5 Li px 11597 132 -1.131328 7 Li px 104 -1.117753 6 Li py 11598 10 1.097429 1 Li s 76 -1.080311 5 Li pz 11599 11600 Vector 31 Occ=0.000000D+00 E= 5.212900D-02 11601 MO Center= -5.5D-01, -5.9D-01, -7.0D-01, r^2= 6.5D+01 11602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11603 ----- ------------ --------------- ----- ------------ --------------- 11604 14 124.303672 1 Li s 73 -51.468180 5 Li s 11605 102 -39.156616 6 Li s 131 -33.678809 7 Li s 11606 15 13.334345 1 Li px 16 13.152571 1 Li py 11607 17 12.741716 1 Li pz 10 8.797779 1 Li s 11608 74 7.306364 5 Li px 75 7.121552 5 Li py 11609 11610 Vector 32 Occ=0.000000D+00 E= 5.217947D-02 11611 MO Center= 7.9D-01, 3.0D-01, -2.0D-01, r^2= 6.6D+01 11612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11613 ----- ------------ --------------- ----- ------------ --------------- 11614 73 111.303646 5 Li s 102 -82.884322 6 Li s 11615 131 -38.076922 7 Li s 76 13.300971 5 Li pz 11616 75 -11.665467 5 Li py 105 10.924447 6 Li pz 11617 74 -10.157578 5 Li px 14 9.657664 1 Li s 11618 104 -9.337641 6 Li py 69 7.884569 5 Li s 11619 11620 Vector 33 Occ=0.000000D+00 E= 5.219292D-02 11621 MO Center= -2.5D-01, 2.8D-01, 8.7D-01, r^2= 6.6D+01 11622 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11623 ----- ------------ --------------- ----- ------------ --------------- 11624 131 114.103610 7 Li s 102 -84.841860 6 Li s 11625 73 -23.657284 5 Li s 132 13.114082 7 Li px 11626 133 -12.478215 7 Li py 103 10.667631 6 Li px 11627 134 -10.416052 7 Li pz 104 -10.079470 6 Li py 11628 127 8.071131 7 Li s 98 -6.006100 6 Li s 11629 11630 Vector 34 Occ=0.000000D+00 E= 5.533425D-02 11631 MO Center= 1.9D-01, -2.0D-01, -4.1D-01, r^2= 4.0D+01 11632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11633 ----- ------------ --------------- ----- ------------ --------------- 11634 17 4.878652 1 Li pz 76 -4.726617 5 Li pz 11635 16 -3.735132 1 Li py 104 3.606219 6 Li py 11636 74 -3.445163 5 Li px 103 3.391856 6 Li px 11637 72 2.599379 5 Li pz 13 -2.567709 1 Li pz 11638 100 -1.981625 6 Li py 12 1.956113 1 Li py 11639 11640 Vector 35 Occ=0.000000D+00 E= 5.533433D-02 11641 MO Center= -3.7D-01, -2.9D-03, 1.7D-02, r^2= 4.0D+01 11642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11643 ----- ------------ --------------- ----- ------------ --------------- 11644 15 4.901927 1 Li px 132 -4.741397 7 Li px 11645 16 -3.300517 1 Li py 133 -3.237257 7 Li py 11646 104 3.209470 6 Li py 75 3.146169 5 Li py 11647 128 2.602299 7 Li px 11 -2.571628 1 Li px 11648 134 -1.816730 7 Li pz 105 1.769542 6 Li pz 11649 11650 Vector 36 Occ=0.000000D+00 E= 5.533463D-02 11651 MO Center= 2.0D-01, 2.2D-01, 4.2D-01, r^2= 4.0D+01 11652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11653 ----- ------------ --------------- ----- ------------ --------------- 11654 105 4.829166 6 Li pz 134 -4.816605 7 Li pz 11655 75 -3.755785 5 Li py 133 3.693874 7 Li py 11656 74 3.534821 5 Li px 103 -3.483545 6 Li px 11657 101 -2.548119 6 Li pz 130 2.550821 7 Li pz 11658 129 -1.994595 7 Li py 71 1.981930 5 Li py 11659 11660 Vector 37 Occ=0.000000D+00 E= 6.286348D-02 11661 MO Center= 3.7D-01, -1.4D-01, 1.7D-01, r^2= 2.6D+01 11662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11663 ----- ------------ --------------- ----- ------------ --------------- 11664 98 21.354990 6 Li s 69 -13.946693 5 Li s 11665 127 -5.294141 7 Li s 43 5.174085 3 H s 11666 100 4.657843 6 Li py 101 -4.563066 6 Li pz 11667 99 -4.310926 6 Li px 33 -3.378992 2 H s 11668 71 3.235203 5 Li py 72 -3.143296 5 Li pz 11669 11670 Vector 38 Occ=0.000000D+00 E= 6.286559D-02 11671 MO Center= -4.5D-02, 3.6D-01, 7.4D-02, r^2= 2.6D+01 11672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11673 ----- ------------ --------------- ----- ------------ --------------- 11674 127 19.272033 7 Li s 69 -16.462350 5 Li s 11675 98 -5.685646 6 Li s 53 4.671475 4 H s 11676 128 4.343391 7 Li px 130 -4.091123 7 Li pz 11677 33 -3.987296 2 H s 70 3.802607 5 Li px 11678 129 -3.777090 7 Li py 72 -3.553874 5 Li pz 11679 11680 Vector 39 Occ=0.000000D+00 E= 6.286956D-02 11681 MO Center= -3.2D-01, -2.1D-01, -2.4D-01, r^2= 2.6D+01 11682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11683 ----- ------------ --------------- ----- ------------ --------------- 11684 10 22.359195 1 Li s 127 -10.619742 7 Li s 11685 69 -6.847687 5 Li s 150 5.415121 8 H s 11686 98 -4.893841 6 Li s 12 4.796668 1 Li py 11687 13 4.740782 1 Li pz 11 4.630055 1 Li px 11688 53 -2.571322 4 H s 129 2.546154 7 Li py 11689 11690 Vector 40 Occ=0.000000D+00 E= 7.261418D-02 11691 MO Center= -3.0D-04, -2.4D-04, -5.0D-04, r^2= 3.5D+01 11692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11693 ----- ------------ --------------- ----- ------------ --------------- 11694 33 3.183232 2 H s 43 3.182799 3 H s 11695 53 3.181954 4 H s 150 3.182589 8 H s 11696 10 -2.486197 1 Li s 69 -2.483832 5 Li s 11697 98 -2.484771 6 Li s 127 -2.486686 7 Li s 11698 11 -1.634049 1 Li px 12 -1.634058 1 Li py 11699 11700 Vector 41 Occ=0.000000D+00 E= 9.440802D-02 11701 MO Center= -6.1D-04, -4.8D-04, -6.3D-05, r^2= 2.4D+01 11702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11703 ----- ------------ --------------- ----- ------------ --------------- 11704 11 0.850147 1 Li px 70 -0.849543 5 Li px 11705 99 -0.849281 6 Li px 128 0.850653 7 Li px 11706 12 -0.653418 1 Li py 71 0.652885 5 Li py 11707 100 -0.653637 6 Li py 129 0.652330 7 Li py 11708 15 -0.522588 1 Li px 74 0.524192 5 Li px 11709 11710 Vector 42 Occ=0.000000D+00 E= 9.440802D-02 11711 MO Center= -1.9D-05, -1.9D-04, -6.7D-04, r^2= 2.4D+01 11712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11713 ----- ------------ --------------- ----- ------------ --------------- 11714 13 0.868170 1 Li pz 72 0.868335 5 Li pz 11715 101 -0.867159 6 Li pz 130 -0.867303 7 Li pz 11716 12 -0.604348 1 Li py 71 0.603918 5 Li py 11717 100 -0.604724 6 Li py 129 0.604362 7 Li py 11718 105 0.535807 6 Li pz 17 -0.532928 1 Li pz 11719 11720 Vector 43 Occ=0.000000D+00 E= 9.767251D-02 11721 MO Center= -9.1D-01, -9.5D-01, -1.0D+00, r^2= 3.7D+01 11722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11723 ----- ------------ --------------- ----- ------------ --------------- 11724 14 97.088925 1 Li s 73 -37.115181 5 Li s 11725 102 -31.525383 6 Li s 131 -28.410469 7 Li s 11726 15 9.482005 1 Li px 16 9.358413 1 Li py 11727 17 9.136007 1 Li pz 74 5.279787 5 Li px 11728 75 5.157082 5 Li py 103 4.889377 6 Li px 11729 11730 Vector 44 Occ=0.000000D+00 E= 9.771701D-02 11731 MO Center= 1.2D+00, 5.0D-01, -3.3D-01, r^2= 3.8D+01 11732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11733 ----- ------------ --------------- ----- ------------ --------------- 11734 73 87.953153 5 Li s 102 -63.935385 6 Li s 11735 131 -28.520032 7 Li s 76 9.767715 5 Li pz 11736 75 -8.476490 5 Li py 105 8.096794 6 Li pz 11737 74 -7.079389 5 Li px 104 -6.786917 6 Li py 11738 134 5.627485 7 Li pz 14 4.513261 1 Li s 11739 11740 Vector 45 Occ=0.000000D+00 E= 9.772442D-02 11741 MO Center= -3.4D-01, 4.2D-01, 1.3D+00, r^2= 3.8D+01 11742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11743 ----- ------------ --------------- ----- ------------ --------------- 11744 131 88.735619 7 Li s 102 -66.407449 6 Li s 11745 73 -19.344587 5 Li s 132 9.552363 7 Li px 11746 133 -8.915902 7 Li py 103 8.008838 6 Li px 11747 104 -7.358566 6 Li py 134 -7.063260 7 Li pz 11748 74 4.731500 5 Li px 105 3.751234 6 Li pz 11749 11750 Vector 46 Occ=0.000000D+00 E= 9.830340D-02 11751 MO Center= 1.8D-02, 2.2D-02, 3.4D-02, r^2= 3.9D+01 11752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11753 ----- ------------ --------------- ----- ------------ --------------- 11754 33 3.806247 2 H s 43 3.817910 3 H s 11755 53 3.822539 4 H s 150 3.764024 8 H s 11756 131 -1.428032 7 Li s 102 -1.240640 6 Li s 11757 130 1.152183 7 Li pz 99 1.143945 6 Li px 11758 101 1.149648 6 Li pz 129 1.148097 7 Li py 11759 11760 Vector 47 Occ=0.000000D+00 E= 1.181618D-01 11761 MO Center= 2.6D-04, -9.0D-05, -3.0D-04, r^2= 2.6D+01 11762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11763 ----- ------------ --------------- ----- ------------ --------------- 11764 33 11.745758 2 H s 43 11.744366 3 H s 11765 53 11.740697 4 H s 150 11.742741 8 H s 11766 10 -9.681061 1 Li s 69 -9.693521 5 Li s 11767 98 -9.685419 6 Li s 127 -9.666311 7 Li s 11768 11 -2.712111 1 Li px 12 -2.714105 1 Li py 11769 11770 Vector 48 Occ=0.000000D+00 E= 1.224284D-01 11771 MO Center= 1.4D-01, 1.6D-01, 3.2D-01, r^2= 2.6D+01 11772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11773 ----- ------------ --------------- ----- ------------ --------------- 11774 10 28.875793 1 Li s 69 -17.953245 5 Li s 11775 98 -6.537002 6 Li s 11 5.481953 1 Li px 11776 150 -5.324312 8 H s 12 5.256847 1 Li py 11777 70 4.373788 5 Li px 127 -4.378058 7 Li s 11778 71 4.148703 5 Li py 13 4.066697 1 Li pz 11779 11780 Vector 49 Occ=0.000000D+00 E= 1.224441D-01 11781 MO Center= -2.7D-01, -1.6D-02, 7.4D-03, r^2= 2.6D+01 11782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11783 ----- ------------ --------------- ----- ------------ --------------- 11784 69 23.567939 5 Li s 98 -22.696313 6 Li s 11785 127 -9.027237 7 Li s 10 8.145553 1 Li s 11786 72 5.696927 5 Li pz 101 5.610014 6 Li pz 11787 33 -4.342226 2 H s 130 4.222818 7 Li pz 11788 43 4.187285 3 H s 13 4.132472 1 Li pz 11789 11790 Vector 50 Occ=0.000000D+00 E= 1.224587D-01 11791 MO Center= 1.3D-01, -1.4D-01, -3.3D-01, r^2= 2.6D+01 11792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11793 ----- ------------ --------------- ----- ------------ --------------- 11794 127 28.523846 7 Li s 98 -18.866334 6 Li s 11795 69 -5.977055 5 Li s 128 5.486419 7 Li px 11796 53 -5.263314 4 H s 129 -5.245295 7 Li py 11797 99 4.504738 6 Li px 100 -4.263218 6 Li py 11798 130 -3.901730 7 Li pz 10 -3.662049 1 Li s 11799 11800 Vector 51 Occ=0.000000D+00 E= 1.592129D-01 11801 MO Center= -4.4D-02, 3.8D-02, -3.9D-01, r^2= 2.1D+01 11802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11803 ----- ------------ --------------- ----- ------------ --------------- 11804 13 3.080991 1 Li pz 72 -3.081944 5 Li pz 11805 17 -2.678727 1 Li pz 76 2.674046 5 Li pz 11806 9 -1.898687 1 Li pz 68 1.897050 5 Li pz 11807 11 -1.782259 1 Li px 128 1.783144 7 Li px 11808 71 -1.619921 5 Li py 129 1.620638 7 Li py 11809 11810 Vector 52 Occ=0.000000D+00 E= 1.592129D-01 11811 MO Center= -2.2D-01, -3.0D-01, 1.2D-01, r^2= 2.1D+01 11812 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11813 ----- ------------ --------------- ----- ------------ --------------- 11814 12 2.807414 1 Li py 100 -2.808512 6 Li py 11815 11 -2.527767 1 Li px 128 2.528911 7 Li px 11816 16 -2.441110 1 Li py 104 2.436956 6 Li py 11817 15 2.198192 1 Li px 132 -2.194301 7 Li px 11818 8 -1.729975 1 Li py 96 1.728855 6 Li py 11819 11820 Vector 53 Occ=0.000000D+00 E= 1.592131D-01 11821 MO Center= 2.6D-01, 2.6D-01, 2.7D-01, r^2= 2.1D+01 11822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11823 ----- ------------ --------------- ----- ------------ --------------- 11824 101 2.554896 6 Li pz 130 -2.554946 7 Li pz 11825 70 2.508342 5 Li px 71 -2.512496 5 Li py 11826 99 -2.508513 6 Li px 129 2.512703 7 Li py 11827 105 -2.221092 6 Li pz 134 2.220961 7 Li pz 11828 74 -2.180215 5 Li px 75 2.184030 5 Li py 11829 11830 Vector 54 Occ=0.000000D+00 E= 1.693816D-01 11831 MO Center= -3.7D-02, -3.9D-02, -4.8D-02, r^2= 1.9D+01 11832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11833 ----- ------------ --------------- ----- ------------ --------------- 11834 14 33.785619 1 Li s 73 -14.700415 5 Li s 11835 102 -10.264725 6 Li s 131 -8.820615 7 Li s 11836 150 -5.890027 8 H s 10 -5.022981 1 Li s 11837 15 3.781354 1 Li px 16 3.738746 1 Li py 11838 17 3.607779 1 Li pz 33 2.563395 2 H s 11839 11840 Vector 55 Occ=0.000000D+00 E= 1.693858D-01 11841 MO Center= 5.3D-02, 2.3D-02, -1.2D-02, r^2= 1.9D+01 11842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11843 ----- ------------ --------------- ----- ------------ --------------- 11844 73 30.195195 5 Li s 102 -22.088465 6 Li s 11845 131 -11.524472 7 Li s 33 -5.259556 2 H s 11846 69 -4.481210 5 Li s 43 3.847874 3 H s 11847 76 3.708931 5 Li pz 14 3.417699 1 Li s 11848 75 -3.273032 5 Li py 98 3.277997 6 Li s 11849 11850 Vector 56 Occ=0.000000D+00 E= 1.693871D-01 11851 MO Center= -1.4D-02, 1.7D-02, 6.2D-02, r^2= 1.9D+01 11852 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11853 ----- ------------ --------------- ----- ------------ --------------- 11854 131 30.787921 7 Li s 102 -23.769405 6 Li s 11855 73 -5.460012 5 Li s 53 -5.361844 4 H s 11856 127 -4.566742 7 Li s 43 4.139361 3 H s 11857 132 3.633722 7 Li px 98 3.525592 6 Li s 11858 133 -3.521602 7 Li py 103 3.002982 6 Li px 11859 11860 Vector 57 Occ=0.000000D+00 E= 1.927597D-01 11861 MO Center= 4.4D-02, 5.7D-02, 5.8D-02, r^2= 1.9D+01 11862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11863 ----- ------------ --------------- ----- ------------ --------------- 11864 14 44.848221 1 Li s 73 -18.079625 5 Li s 11865 102 -17.368832 6 Li s 10 13.703744 1 Li s 11866 131 -9.399919 7 Li s 6 -5.855200 1 Li s 11867 69 -5.525292 5 Li s 98 -5.304875 6 Li s 11868 15 4.682003 1 Li px 16 4.413045 1 Li py 11869 11870 Vector 58 Occ=0.000000D+00 E= 1.927622D-01 11871 MO Center= -8.2D-02, -9.6D-04, 1.2D-03, r^2= 1.9D+01 11872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11873 ----- ------------ --------------- ----- ------------ --------------- 11874 73 37.213382 5 Li s 102 -36.698444 6 Li s 11875 69 11.364345 5 Li s 98 -11.207522 6 Li s 11876 65 -4.853303 5 Li s 94 4.786532 6 Li s 11877 76 4.164261 5 Li pz 75 -4.111884 5 Li py 11878 105 4.127020 6 Li pz 104 -4.069122 6 Li py 11879 11880 Vector 59 Occ=0.000000D+00 E= 1.927637D-01 11881 MO Center= 3.8D-02, -5.6D-02, -6.0D-02, r^2= 1.9D+01 11882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11883 ----- ------------ --------------- ----- ------------ --------------- 11884 131 44.279043 7 Li s 102 -20.028372 6 Li s 11885 73 -18.376362 5 Li s 127 13.521802 7 Li s 11886 98 -6.116672 6 Li s 14 -5.874242 1 Li s 11887 123 -5.774302 7 Li s 69 -5.611882 5 Li s 11888 132 4.734869 7 Li px 133 -4.316738 7 Li py 11889 11890 Vector 60 Occ=0.000000D+00 E= 1.964941D-01 11891 MO Center= -3.7D-05, 3.2D-05, 3.9D-05, r^2= 1.2D+01 11892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11893 ----- ------------ --------------- ----- ------------ --------------- 11894 33 9.395548 2 H s 43 9.395615 3 H s 11895 53 9.395588 4 H s 150 9.395596 8 H s 11896 10 -6.665457 1 Li s 69 -6.666562 5 Li s 11897 98 -6.667943 6 Li s 127 -6.671865 7 Li s 11898 11 -1.597003 1 Li px 12 -1.596625 1 Li py 11899 11900 Vector 61 Occ=0.000000D+00 E= 2.834477D-01 11901 MO Center= -3.5D-05, -1.9D-05, -1.2D-05, r^2= 1.3D+01 11902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11903 ----- ------------ --------------- ----- ------------ --------------- 11904 33 3.490756 2 H s 43 3.490795 3 H s 11905 53 3.490810 4 H s 150 3.490686 8 H s 11906 10 -2.478143 1 Li s 69 -2.478928 5 Li s 11907 98 -2.479043 6 Li s 127 -2.479183 7 Li s 11908 32 -1.855990 2 H s 42 -1.855989 3 H s 11909 11910 Vector 62 Occ=0.000000D+00 E= 2.887965D-01 11911 MO Center= -4.8D-06, -4.0D-07, 1.5D-05, r^2= 1.0D+01 11912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11913 ----- ------------ --------------- ----- ------------ --------------- 11914 25 0.852241 1 Li dxy 84 0.852334 5 Li dxy 11915 113 -0.852296 6 Li dxy 142 -0.852310 7 Li dxy 11916 26 -0.598666 1 Li dxz 85 0.598629 5 Li dxz 11917 114 -0.598786 6 Li dxz 143 0.598828 7 Li dxz 11918 9 0.488822 1 Li pz 68 0.488970 5 Li pz 11919 11920 Vector 63 Occ=0.000000D+00 E= 2.887966D-01 11921 MO Center= 4.0D-06, 3.3D-06, -1.5D-05, r^2= 1.0D+01 11922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11923 ----- ------------ --------------- ----- ------------ --------------- 11924 28 0.837627 1 Li dyz 87 -0.837772 5 Li dyz 11925 116 -0.837730 6 Li dyz 145 0.837867 7 Li dyz 11926 26 -0.638468 1 Li dxz 85 0.638560 5 Li dxz 11927 114 -0.638463 6 Li dxz 143 0.638393 7 Li dxz 11928 7 0.480259 1 Li px 66 -0.480223 5 Li px 11929 11930 Vector 64 Occ=0.000000D+00 E= 2.977274D-01 11931 MO Center= 9.8D-02, -1.0D-01, -4.1D-01, r^2= 9.4D+00 11932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11933 ----- ------------ --------------- ----- ------------ --------------- 11934 29 1.073387 1 Li dzz 88 -1.073448 5 Li dzz 11935 27 -0.675274 1 Li dyy 115 0.675269 6 Li dyy 11936 83 0.659120 5 Li dxx 112 -0.659110 6 Li dxx 11937 9 0.627415 1 Li pz 68 -0.627735 5 Li pz 11938 25 0.456714 1 Li dxy 84 -0.456733 5 Li dxy 11939 11940 Vector 65 Occ=0.000000D+00 E= 2.977274D-01 11941 MO Center= -3.1D-01, -1.3D-01, 5.9D-02, r^2= 9.5D+00 11942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11943 ----- ------------ --------------- ----- ------------ --------------- 11944 24 1.001923 1 Li dxx 141 -1.001669 7 Li dxx 11945 27 -0.826828 1 Li dyy 115 0.826674 6 Li dyy 11946 7 0.586168 1 Li px 124 -0.584816 7 Li px 11947 86 -0.558118 5 Li dyy 144 0.558286 7 Li dyy 11948 8 -0.483455 1 Li py 96 0.482625 6 Li py 11949 11950 Vector 66 Occ=0.000000D+00 E= 2.977275D-01 11951 MO Center= 2.1D-01, 2.3D-01, 3.5D-01, r^2= 9.4D+00 11952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11953 ----- ------------ --------------- ----- ------------ --------------- 11954 117 0.994639 6 Li dzz 146 -0.994678 7 Li dzz 11955 86 -0.838628 5 Li dyy 144 0.838729 7 Li dyy 11956 83 0.778003 5 Li dxx 112 -0.778059 6 Li dxx 11957 97 -0.581226 6 Li pz 126 0.581440 7 Li pz 11958 67 0.490117 5 Li py 125 -0.490642 7 Li py 11959 11960 Vector 67 Occ=0.000000D+00 E= 3.059245D-01 11961 MO Center= -5.0D-01, -5.0D-01, -9.5D-01, r^2= 1.8D+01 11962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11963 ----- ------------ --------------- ----- ------------ --------------- 11964 14 47.704037 1 Li s 73 -27.953810 5 Li s 11965 6 -11.323416 1 Li s 131 -9.945119 7 Li s 11966 102 -9.805206 6 Li s 7 -6.665332 1 Li px 11967 8 -6.671270 1 Li py 65 6.635058 5 Li s 11968 9 -5.868060 1 Li pz 15 4.786258 1 Li px 11969 11970 Vector 68 Occ=0.000000D+00 E= 3.059308D-01 11971 MO Center= 4.8D-01, 5.1D-01, -1.3D-01, r^2= 1.9D+01 11972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11973 ----- ------------ --------------- ----- ------------ --------------- 11974 73 40.746518 5 Li s 131 -27.180617 7 Li s 11975 102 -26.337586 6 Li s 14 12.771662 1 Li s 11976 65 -9.664753 5 Li s 68 -6.629615 5 Li pz 11977 123 6.448806 7 Li s 94 6.249216 6 Li s 11978 126 -5.211932 7 Li pz 97 -5.123724 6 Li pz 11979 11980 Vector 69 Occ=0.000000D+00 E= 3.059348D-01 11981 MO Center= 1.6D-02, -1.6D-02, 1.1D+00, r^2= 1.8D+01 11982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11983 ----- ------------ --------------- ----- ------------ --------------- 11984 102 40.641084 6 Li s 131 -40.049860 7 Li s 11985 94 -9.641541 6 Li s 123 9.501100 7 Li s 11986 95 6.033652 6 Li px 96 -6.039816 6 Li py 11987 124 5.970664 7 Li px 125 -5.978931 7 Li py 11988 103 -4.394859 6 Li px 104 4.400862 6 Li py 11989 11990 Vector 70 Occ=0.000000D+00 E= 3.584328D-01 11991 MO Center= -7.3D-02, -2.5D-02, 1.9D-02, r^2= 1.0D+01 11992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11993 ----- ------------ --------------- ----- ------------ --------------- 11994 69 11.709530 5 Li s 98 -8.612530 6 Li s 11995 73 -4.970005 5 Li s 102 3.653877 6 Li s 11996 65 3.205912 5 Li s 33 -3.020409 2 H s 11997 127 -2.652202 7 Li s 68 2.559398 5 Li pz 11998 67 -2.439785 5 Li py 94 -2.357807 6 Li s 11999 12000 Vector 71 Occ=0.000000D+00 E= 3.584339D-01 12001 MO Center= 1.7D-02, -2.6D-02, -6.9D-02, r^2= 1.0D+01 12002 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12003 ----- ------------ --------------- ----- ------------ --------------- 12004 127 11.504847 7 Li s 98 -8.518771 6 Li s 12005 131 -4.880143 7 Li s 69 -3.634686 5 Li s 12006 102 3.614152 6 Li s 123 3.149524 7 Li s 12007 53 -2.967503 4 H s 124 2.571815 7 Li px 12008 94 -2.332295 6 Li s 125 -2.343406 7 Li py 12009 12010 Vector 72 Occ=0.000000D+00 E= 3.584403D-01 12011 MO Center= 5.6D-02, 5.1D-02, 4.9D-02, r^2= 1.0D+01 12012 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12013 ----- ------------ --------------- ----- ------------ --------------- 12014 10 12.779220 1 Li s 14 -5.412557 1 Li s 12015 127 -4.952401 7 Li s 98 -4.142842 6 Li s 12016 69 -3.682629 5 Li s 6 3.498189 1 Li s 12017 150 -3.296264 8 H s 9 2.621790 1 Li pz 12018 8 2.596828 1 Li py 7 2.553964 1 Li px 12019 12020 Vector 73 Occ=0.000000D+00 E= 3.593781D-01 12021 MO Center= 8.0D-05, -4.9D-05, 3.9D-05, r^2= 1.1D+01 12022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12023 ----- ------------ --------------- ----- ------------ --------------- 12024 24 1.000855 1 Li dxx 83 1.000811 5 Li dxx 12025 112 1.000760 6 Li dxx 141 1.000679 7 Li dxx 12026 27 -0.782128 1 Li dyy 86 -0.782132 5 Li dyy 12027 115 -0.781974 6 Li dyy 144 -0.781988 7 Li dyy 12028 11 0.345557 1 Li px 70 -0.344862 5 Li px 12029 12030 Vector 74 Occ=0.000000D+00 E= 3.593781D-01 12031 MO Center= 1.5D-04, 4.0D-04, 6.5D-04, r^2= 1.1D+01 12032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12033 ----- ------------ --------------- ----- ------------ --------------- 12034 29 1.029217 1 Li dzz 88 1.029337 5 Li dzz 12035 117 1.029339 6 Li dzz 146 1.029376 7 Li dzz 12036 27 -0.704074 1 Li dyy 86 -0.703958 5 Li dyy 12037 115 -0.704026 6 Li dyy 144 -0.704248 7 Li dyy 12038 72 0.358837 5 Li pz 13 0.356322 1 Li pz 12039 12040 Vector 75 Occ=0.000000D+00 E= 3.804326D-01 12041 MO Center= -4.5D-01, -2.4D-01, 2.0D-01, r^2= 1.5D+01 12042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12043 ----- ------------ --------------- ----- ------------ --------------- 12044 7 4.751669 1 Li px 124 -4.749394 7 Li px 12045 8 -3.737045 1 Li py 96 3.735194 6 Li py 12046 97 3.331319 6 Li pz 126 -3.331735 7 Li pz 12047 11 -2.559738 1 Li px 128 2.559967 7 Li px 12048 28 -2.469564 1 Li dyz 145 2.472106 7 Li dyz 12049 12050 Vector 76 Occ=0.000000D+00 E= 3.804328D-01 12051 MO Center= 7.5D-03, -1.4D-02, -4.3D-01, r^2= 1.5D+01 12052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12053 ----- ------------ --------------- ----- ------------ --------------- 12054 9 4.847927 1 Li pz 68 -4.844499 5 Li pz 12055 8 -3.174591 1 Li py 96 3.171559 6 Li py 12056 67 -3.060998 5 Li py 125 3.057977 7 Li py 12057 13 -2.611345 1 Li pz 72 2.611837 5 Li pz 12058 25 -2.519276 1 Li dxy 84 2.522244 5 Li dxy 12059 12060 Vector 77 Occ=0.000000D+00 E= 3.804329D-01 12061 MO Center= 4.4D-01, 2.5D-01, 2.3D-01, r^2= 1.5D+01 12062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12063 ----- ------------ --------------- ----- ------------ --------------- 12064 66 4.697379 5 Li px 95 -4.696203 6 Li px 12065 67 -3.746699 5 Li py 125 3.746151 7 Li py 12066 97 3.517337 6 Li pz 126 -3.517689 7 Li pz 12067 70 -2.531140 5 Li px 99 2.531480 6 Li px 12068 87 -2.443399 5 Li dyz 116 2.443958 6 Li dyz 12069 12070 Vector 78 Occ=0.000000D+00 E= 3.851791D-01 12071 MO Center= 2.6D-02, -2.6D-02, -6.5D-01, r^2= 1.1D+01 12072 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12073 ----- ------------ --------------- ----- ------------ --------------- 12074 131 -9.178905 7 Li s 102 8.821021 6 Li s 12075 52 -6.115369 4 H s 42 5.876690 3 H s 12076 127 -4.512041 7 Li s 98 4.335582 6 Li s 12077 7 1.695735 1 Li px 67 -1.690566 5 Li py 12078 66 1.657316 5 Li px 8 -1.640266 1 Li py 12079 12080 Vector 79 Occ=0.000000D+00 E= 3.851798D-01 12081 MO Center= -4.0D-01, -3.6D-01, 1.4D-01, r^2= 1.1D+01 12082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12083 ----- ------------ --------------- ----- ------------ --------------- 12084 73 9.845649 5 Li s 32 6.558623 2 H s 12085 102 -5.884486 6 Li s 131 -5.353904 7 Li s 12086 69 4.839626 5 Li s 42 -3.920355 3 H s 12087 52 -3.566784 4 H s 98 -2.892737 6 Li s 12088 127 -2.631943 7 Li s 9 -1.909722 1 Li pz 12089 12090 Vector 80 Occ=0.000000D+00 E= 3.851818D-01 12091 MO Center= 3.8D-01, 3.8D-01, 5.0D-01, r^2= 1.0D+01 12092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12093 ----- ------------ --------------- ----- ------------ --------------- 12094 14 10.948875 1 Li s 149 7.287662 8 H s 12095 10 5.379510 1 Li s 73 -4.964057 5 Li s 12096 32 -3.305929 2 H s 102 -3.032436 6 Li s 12097 131 -2.952390 7 Li s 69 -2.440316 5 Li s 12098 42 -2.017826 3 H s 52 -1.963943 4 H s 12099 12100 Vector 81 Occ=0.000000D+00 E= 4.214933D-01 12101 MO Center= -5.3D-05, -3.3D-05, -3.1D-05, r^2= 1.4D+01 12102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12103 ----- ------------ --------------- ----- ------------ --------------- 12104 10 2.870903 1 Li s 69 2.870102 5 Li s 12105 98 2.870075 6 Li s 127 2.870196 7 Li s 12106 6 2.165498 1 Li s 65 2.165338 5 Li s 12107 94 2.165327 6 Li s 123 2.165374 7 Li s 12108 33 -2.083794 2 H s 43 -2.083799 3 H s 12109 12110 Vector 82 Occ=0.000000D+00 E= 4.538696D-01 12111 MO Center= 2.3D-02, -1.6D-02, 5.4D-02, r^2= 1.1D+01 12112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12113 ----- ------------ --------------- ----- ------------ --------------- 12114 102 13.266062 6 Li s 131 -9.296307 7 Li s 12115 98 4.956651 6 Li s 73 -3.804809 5 Li s 12116 127 -3.473586 7 Li s 42 3.204309 3 H s 12117 43 -2.666639 3 H s 52 -2.245517 4 H s 12118 53 1.868749 4 H s 8 -1.763920 1 Li py 12119 12120 Vector 83 Occ=0.000000D+00 E= 4.538698D-01 12121 MO Center= 1.8D-02, 5.6D-02, -1.3D-02, r^2= 1.1D+01 12122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12123 ----- ------------ --------------- ----- ------------ --------------- 12124 73 12.967242 5 Li s 131 -9.917231 7 Li s 12125 69 4.845020 5 Li s 127 -3.705628 7 Li s 12126 102 -3.228983 6 Li s 32 3.131695 2 H s 12127 33 -2.606248 2 H s 52 -2.395516 4 H s 12128 53 1.993553 4 H s 9 -1.761642 1 Li pz 12129 12130 Vector 84 Occ=0.000000D+00 E= 4.538740D-01 12131 MO Center= -4.0D-02, -4.0D-02, -4.1D-02, r^2= 1.1D+01 12132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12133 ----- ------------ --------------- ----- ------------ --------------- 12134 14 14.421088 1 Li s 10 5.385711 1 Li s 12135 73 -5.013705 5 Li s 131 -4.791358 7 Li s 12136 102 -4.616044 6 Li s 149 3.480730 8 H s 12137 150 -2.896758 8 H s 69 -1.872702 5 Li s 12138 127 -1.788985 7 Li s 98 -1.723884 6 Li s 12139 12140 Vector 85 Occ=0.000000D+00 E= 4.737911D-01 12141 MO Center= 1.1D-05, 4.9D-07, 1.7D-05, r^2= 9.2D+00 12142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12143 ----- ------------ --------------- ----- ------------ --------------- 12144 9 1.187079 1 Li pz 68 1.187024 5 Li pz 12145 97 -1.187284 6 Li pz 126 -1.187271 7 Li pz 12146 29 0.967034 1 Li dzz 88 0.966948 5 Li dzz 12147 117 0.967144 6 Li dzz 146 0.967116 7 Li dzz 12148 8 -0.832150 1 Li py 67 0.832224 5 Li py 12149 12150 Vector 86 Occ=0.000000D+00 E= 4.737912D-01 12151 MO Center= 2.2D-05, 3.8D-05, 3.4D-05, r^2= 9.2D+00 12152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12153 ----- ------------ --------------- ----- ------------ --------------- 12154 7 1.165789 1 Li px 66 -1.165949 5 Li px 12155 95 -1.165939 6 Li px 124 1.165781 7 Li px 12156 24 0.949681 1 Li dxx 83 0.949748 5 Li dxx 12157 112 0.949748 6 Li dxx 141 0.949663 7 Li dxx 12158 8 -0.890294 1 Li py 67 0.890456 5 Li py 12159 12160 Vector 87 Occ=0.000000D+00 E= 4.944389D-01 12161 MO Center= 3.0D-02, -6.0D-02, 2.7D-02, r^2= 9.3D+00 12162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12163 ----- ------------ --------------- ----- ------------ --------------- 12164 98 8.255667 6 Li s 102 -6.895411 6 Li s 12165 10 -5.064765 1 Li s 42 -4.338871 3 H s 12166 14 4.229320 1 Li s 43 3.690830 3 H s 12167 149 2.661896 8 H s 150 -2.264338 8 H s 12168 115 -2.214735 6 Li dyy 112 -2.113282 6 Li dxx 12169 12170 Vector 88 Occ=0.000000D+00 E= 4.944391D-01 12171 MO Center= 8.5D-03, 5.1D-03, -5.9D-02, r^2= 9.3D+00 12172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12173 ----- ------------ --------------- ----- ------------ --------------- 12174 69 7.177792 5 Li s 10 -6.435873 1 Li s 12175 73 -5.995089 5 Li s 14 5.372472 1 Li s 12176 32 -3.772538 2 H s 149 3.382236 8 H s 12177 33 3.209123 2 H s 150 -2.877080 8 H s 12178 98 -2.084504 6 Li s 88 -1.990782 5 Li dzz 12179 12180 Vector 89 Occ=0.000000D+00 E= 4.944394D-01 12181 MO Center= -3.9D-02, 5.5D-02, 3.1D-02, r^2= 9.3D+00 12182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12183 ----- ------------ --------------- ----- ------------ --------------- 12184 127 8.417872 7 Li s 131 -7.030577 7 Li s 12185 52 -4.423992 4 H s 69 -4.379023 5 Li s 12186 53 3.763247 4 H s 73 3.656101 5 Li s 12187 10 -2.691438 1 Li s 32 2.301130 2 H s 12188 14 2.249199 1 Li s 144 -2.232964 7 Li dyy 12189 12190 Vector 90 Occ=0.000000D+00 E= 5.277497D-01 12191 MO Center= 3.4D-06, 3.2D-05, 4.1D-05, r^2= 1.1D+01 12192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12193 ----- ------------ --------------- ----- ------------ --------------- 12194 33 8.481594 2 H s 43 8.481560 3 H s 12195 53 8.481513 4 H s 150 8.481761 8 H s 12196 10 -5.904925 1 Li s 69 -5.904466 5 Li s 12197 98 -5.904382 6 Li s 127 -5.904739 7 Li s 12198 32 -3.932986 2 H s 42 -3.933006 3 H s 12199 12200 12201 center of mass 12202 -------------- 12203 x = -0.00000012 y = -0.00000014 z = -0.00000018 12204 12205 moments of inertia (a.u.) 12206 ------------------ 12207 204.468412095625 0.000020344812 0.000012478008 12208 0.000020344812 204.468417952670 0.000011813219 12209 0.000012478008 0.000011813219 204.468424390851 12210 12211 Multipole analysis of the density 12212 --------------------------------- 12213 12214 L x y z total alpha beta nuclear 12215 - - - - ----- ----- ---- ------- 12216 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 12217 12218 1 1 0 0 -0.000002 -0.000000 -0.000000 -0.000001 12219 1 0 1 0 -0.000003 -0.000000 -0.000000 -0.000002 12220 1 0 0 1 -0.000003 -0.000001 -0.000001 -0.000002 12221 12222 2 2 0 0 -15.429322 -33.900951 -33.900951 52.372579 12223 2 1 1 0 -0.000016 -0.000005 -0.000005 -0.000006 12224 2 1 0 1 -0.000013 -0.000005 -0.000005 -0.000002 12225 2 0 2 0 -15.429324 -33.900951 -33.900951 52.372578 12226 2 0 1 1 -0.000010 -0.000004 -0.000004 -0.000002 12227 2 0 0 2 -15.429327 -33.900952 -33.900952 52.372577 12228 12229 Line search: 12230 step= 1.00 grad=-1.5D-07 hess= 8.0D-08 energy= -32.160098 mode=accept 12231 new step= 1.00 predicted energy= -32.160098 12232 12233 -------- 12234 Step 6 12235 -------- 12236 12237 12238 Geometry "geometry" -> "geometry" 12239 --------------------------------- 12240 12241 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 12242 12243 No. Tag Charge X Y Z 12244 ---- ---------------- ---------- -------------- -------------- -------------- 12245 1 li 3.0000 -0.93119025 -0.93119022 -0.93119024 12246 2 h 1.0000 -1.03204049 -1.03204060 1.03204055 12247 3 h 1.0000 -1.03204059 1.03204042 -1.03204077 12248 4 h 1.0000 1.03204030 -1.03204063 -1.03204069 12249 5 li 3.0000 0.93119028 0.93119022 -0.93119061 12250 6 li 3.0000 0.93119035 -0.93119068 0.93119016 12251 7 li 3.0000 -0.93119072 0.93119030 0.93119018 12252 8 h 1.0000 1.03204105 1.03204111 1.03204128 12253 12254 Atomic Mass 12255 ----------- 12256 12257 li 7.016000 12258 h 1.007825 12259 12260 12261 Effective nuclear repulsion energy (a.u.) 23.4827836345 12262 12263 Nuclear Dipole moment (a.u.) 12264 ---------------------------- 12265 X Y Z 12266 ---------------- ---------------- ---------------- 12267 -0.0000013955 -0.0000015899 -0.0000021037 12268 12269 12270 NWChem DFT Module 12271 ----------------- 12272 12273 12274 12275 12276 Summary of "ao basis" -> "ao basis" (cartesian) 12277 ------------------------------------------------------------------------------ 12278 Tag Description Shells Functions and Types 12279 ---------------- ------------------------------ ------ --------------------- 12280 li 6-311++G(2d,2p) 11 29 5s4p2d 12281 h 6-311++G(2d,2p) 6 10 4s2p 12282 12283 12284 12285 The DFT is already converged 12286 12287 Total DFT energy = -32.160097676159 12288 12289 12290 12291 NWChem DFT Gradient Module 12292 -------------------------- 12293 12294 12295 12296 charge = 0.00 12297 wavefunction = closed shell 12298 12299 12300 12301 DFT ENERGY GRADIENTS 12302 12303 atom coordinates gradient 12304 x y z x y z 12305 1 li -1.759694 -1.759694 -1.759694 -0.000001 -0.000001 -0.000001 12306 2 h -1.950274 -1.950274 1.950274 -0.000001 -0.000001 0.000001 12307 3 h -1.950274 1.950274 -1.950274 -0.000001 0.000001 -0.000001 12308 4 h 1.950273 -1.950274 -1.950274 0.000001 -0.000001 -0.000001 12309 5 li 1.759694 1.759694 -1.759695 0.000001 0.000001 -0.000001 12310 6 li 1.759695 -1.759695 1.759694 0.000001 -0.000001 0.000001 12311 7 li -1.759695 1.759695 1.759694 -0.000001 0.000001 0.000001 12312 8 h 1.950275 1.950275 1.950275 0.000001 0.000001 0.000001 12313 12314 ---------------------------------------- 12315 | Time | 1-e(secs) | 2-e(secs) | 12316 ---------------------------------------- 12317 | CPU | 0.01 | 6.77 | 12318 ---------------------------------------- 12319 | WALL | 0.01 | 6.78 | 12320 ---------------------------------------- 12321 12322 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 12323 ---- ---------------- -------- -------- -------- -------- -------- -------- 12324@ 6 -32.16009768 -6.7D-08 0.00000 0.00000 0.00032 0.00045 288.1 12325 ok ok ok ok 12326 12327 12328 ---------------------- 12329 Optimization converged 12330 ---------------------- 12331 12332 12333 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 12334 ---- ---------------- -------- -------- -------- -------- -------- -------- 12335@ 6 -32.16009768 -6.7D-08 0.00000 0.00000 0.00032 0.00045 288.1 12336 ok ok ok ok 12337 12338 12339 12340 Geometry "geometry" -> "geometry" 12341 --------------------------------- 12342 12343 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 12344 12345 No. Tag Charge X Y Z 12346 ---- ---------------- ---------- -------------- -------------- -------------- 12347 1 li 3.0000 -0.93119025 -0.93119022 -0.93119024 12348 2 h 1.0000 -1.03204049 -1.03204060 1.03204055 12349 3 h 1.0000 -1.03204059 1.03204042 -1.03204077 12350 4 h 1.0000 1.03204030 -1.03204063 -1.03204069 12351 5 li 3.0000 0.93119028 0.93119022 -0.93119061 12352 6 li 3.0000 0.93119035 -0.93119068 0.93119016 12353 7 li 3.0000 -0.93119072 0.93119030 0.93119018 12354 8 h 1.0000 1.03204105 1.03204111 1.03204128 12355 12356 Atomic Mass 12357 ----------- 12358 12359 li 7.016000 12360 h 1.007825 12361 12362 12363 Effective nuclear repulsion energy (a.u.) 23.4827836345 12364 12365 Nuclear Dipole moment (a.u.) 12366 ---------------------------- 12367 X Y Z 12368 ---------------- ---------------- ---------------- 12369 -0.0000013955 -0.0000015899 -0.0000021037 12370 12371 ============================================================================== 12372 internuclear distances 12373 ------------------------------------------------------------------------------ 12374 center one | center two | atomic units | angstroms 12375 ------------------------------------------------------------------------------ 12376 5 li | 1 li | 4.97717 | 2.63380 12377 6 li | 1 li | 4.97717 | 2.63380 12378 6 li | 5 li | 4.97717 | 2.63380 12379 7 li | 1 li | 4.97717 | 2.63380 12380 7 li | 5 li | 4.97717 | 2.63380 12381 7 li | 6 li | 4.97717 | 2.63380 12382 ------------------------------------------------------------------------------ 12383 number of included internuclear distances: 6 12384 ============================================================================== 12385 12386 12387 12388 ============================================================================== 12389 internuclear angles 12390 ------------------------------------------------------------------------------ 12391 center 1 | center 2 | center 3 | degrees 12392 ------------------------------------------------------------------------------ 12393 5 li | 1 li | 6 li | 60.00 12394 5 li | 1 li | 7 li | 60.00 12395 6 li | 1 li | 7 li | 60.00 12396 5 li | 1 li | 6 li | 60.00 12397 5 li | 1 li | 7 li | 60.00 12398 6 li | 5 li | 7 li | 60.00 12399 6 li | 1 li | 5 li | 60.00 12400 6 li | 1 li | 7 li | 60.00 12401 6 li | 5 li | 7 li | 60.00 12402 7 li | 1 li | 5 li | 60.00 12403 7 li | 1 li | 6 li | 60.00 12404 7 li | 5 li | 6 li | 60.00 12405 ------------------------------------------------------------------------------ 12406 number of included internuclear angles: 12 12407 ============================================================================== 12408 12409 12410 12411 12412 Task times cpu: 286.1s wall: 287.1s 12413 12414 12415 NWChem Input Module 12416 ------------------- 12417 12418 12419 12420 12421 NWChem Nuclear Hessian and Frequency Analysis 12422 --------------------------------------------- 12423 12424 MetaGGA xc detected 12425 12426 12427 NWChem Finite-difference Hessian 12428 -------------------------------- 12429 12430 12431 12432 NWChem DFT Module 12433 ----------------- 12434 12435 12436 12437 12438 Summary of "ao basis" -> "ao basis" (cartesian) 12439 ------------------------------------------------------------------------------ 12440 Tag Description Shells Functions and Types 12441 ---------------- ------------------------------ ------ --------------------- 12442 li 6-311++G(2d,2p) 11 29 5s4p2d 12443 h 6-311++G(2d,2p) 6 10 4s2p 12444 12445 12446 12447 The DFT is already converged 12448 12449 Total DFT energy = -32.160097676159 12450 12451 12452 Saving state for dft with suffix hess 12453 /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.movecs 12454 12455 12456 initial hessian 12457 12458 zero matrix 12459 12460 12461 atom: 1 xyz: 1(+) wall time: 288.1 date: Mon Feb 2 20:39:47 2015 12462 12463 12464 NWChem DFT Module 12465 ----------------- 12466 12467 12468 12469 Caching 1-el integrals 12470 Time after variat. SCF: 286.2 12471 Time prior to 1st pass: 286.2 12472 12473 12474 Total DFT energy = -32.160096324102 12475 One electron energy = -88.965006938637 12476 Coulomb energy = 41.931012820656 12477 Exchange-Corr. energy = -8.616383615161 12478 Nuclear repulsion energy = 23.490281409039 12479 12480 Numeric. integr. density = 16.000183537246 12481 12482 Total iterative time = 15.8s 12483 12484 12485 12486 12487 DFT ENERGY GRADIENTS 12488 12489 atom coordinates gradient 12490 x y z x y z 12491 1 li -1.749694 -1.759694 -1.759694 0.000276 0.000044 0.000044 12492 2 h -1.950274 -1.950274 1.950274 0.000000 0.000000 0.000000 12493 3 h -1.950274 1.950274 -1.950274 0.000000 0.000000 0.000000 12494 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 12495 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 12496 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 12497 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 12498 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 12499 12500 atom: 1 xyz: 1(-) wall time: 311.7 date: Mon Feb 2 20:40:11 2015 12501 12502 12503 NWChem DFT Module 12504 ----------------- 12505 12506 12507 12508 Caching 1-el integrals 12509 Time after variat. SCF: 309.7 12510 Time prior to 1st pass: 309.7 12511 12512 12513 Total DFT energy = -32.160096292599 12514 One electron energy = -88.935998045449 12515 Coulomb energy = 41.916446985345 12516 Exchange-Corr. energy = -8.615831092580 12517 Nuclear repulsion energy = 23.475285860085 12518 12519 Numeric. integr. density = 16.000184155737 12520 12521 Total iterative time = 12.6s 12522 12523 12524 12525 12526 DFT ENERGY GRADIENTS 12527 12528 atom coordinates gradient 12529 x y z x y z 12530 1 li -1.769694 -1.759694 -1.759694 -0.000274 -0.000047 -0.000047 12531 2 h -1.950274 -1.950274 1.950274 0.000000 0.000000 0.000000 12532 3 h -1.950274 1.950274 -1.950274 0.000000 0.000000 0.000000 12533 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 12534 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 12535 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 12536 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 12537 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 12538 12539 atom: 1 xyz: 2(+) wall time: 332.1 date: Mon Feb 2 20:40:31 2015 12540 12541 12542 NWChem DFT Module 12543 ----------------- 12544 12545 12546 12547 Caching 1-el integrals 12548 Time after variat. SCF: 330.0 12549 Time prior to 1st pass: 330.0 12550 12551 12552 Total DFT energy = -32.160096324067 12553 One electron energy = -88.965006939291 12554 Coulomb energy = 41.931012822010 12555 Exchange-Corr. energy = -8.616383615276 12556 Nuclear repulsion energy = 23.490281408490 12557 12558 Numeric. integr. density = 16.000183537246 12559 12560 Total iterative time = 15.8s 12561 12562 12563 12564 12565 DFT ENERGY GRADIENTS 12566 12567 atom coordinates gradient 12568 x y z x y z 12569 1 li -1.759694 -1.749694 -1.759694 0.000044 0.000276 0.000044 12570 2 h -1.950274 -1.950274 1.950274 0.000000 0.000000 0.000000 12571 3 h -1.950274 1.950274 -1.950274 0.000000 0.000000 0.000000 12572 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 12573 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 12574 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 12575 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 12576 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 12577 12578 atom: 1 xyz: 2(-) wall time: 355.7 date: Mon Feb 2 20:40:55 2015 12579 12580 12581 NWChem DFT Module 12582 ----------------- 12583 12584 12585 12586 Caching 1-el integrals 12587 Time after variat. SCF: 353.5 12588 Time prior to 1st pass: 353.5 12589 12590 12591 Total DFT energy = -32.160096292619 12592 One electron energy = -88.935998042993 12593 Coulomb energy = 41.916446981569 12594 Exchange-Corr. energy = -8.615831091826 12595 Nuclear repulsion energy = 23.475285860631 12596 12597 Numeric. integr. density = 16.000184155736 12598 12599 Total iterative time = 12.7s 12600 12601 12602 12603 12604 DFT ENERGY GRADIENTS 12605 12606 atom coordinates gradient 12607 x y z x y z 12608 1 li -1.759694 -1.769694 -1.759694 -0.000047 -0.000274 -0.000047 12609 2 h -1.950274 -1.950274 1.950274 0.000000 0.000000 0.000000 12610 3 h -1.950274 1.950274 -1.950274 0.000000 0.000000 0.000000 12611 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 12612 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 12613 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 12614 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 12615 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 12616 12617 atom: 1 xyz: 3(+) wall time: 376.1 date: Mon Feb 2 20:41:15 2015 12618 12619 12620 NWChem DFT Module 12621 ----------------- 12622 12623 12624 12625 Caching 1-el integrals 12626 Time after variat. SCF: 373.9 12627 Time prior to 1st pass: 373.9 12628 12629 12630 Total DFT energy = -32.160096324048 12631 One electron energy = -88.965006935338 12632 Coulomb energy = 41.931012817705 12633 Exchange-Corr. energy = -8.616383614323 12634 Nuclear repulsion energy = 23.490281407907 12635 12636 Numeric. integr. density = 16.000183537247 12637 12638 Total iterative time = 15.8s 12639 12640 12641 12642 12643 DFT ENERGY GRADIENTS 12644 12645 atom coordinates gradient 12646 x y z x y z 12647 1 li -1.759694 -1.759694 -1.749694 0.000044 0.000044 0.000276 12648 2 h -1.950274 -1.950274 1.950274 0.000000 0.000000 0.000000 12649 3 h -1.950274 1.950274 -1.950274 0.000000 0.000000 0.000000 12650 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 12651 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 12652 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 12653 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 12654 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 12655 12656 atom: 1 xyz: 3(-) wall time: 399.7 date: Mon Feb 2 20:41:39 2015 12657 12658 12659 NWChem DFT Module 12660 ----------------- 12661 12662 12663 12664 Caching 1-el integrals 12665 Time after variat. SCF: 397.4 12666 Time prior to 1st pass: 397.4 12667 12668 12669 Total DFT energy = -32.160096292672 12670 One electron energy = -88.935998039806 12671 Coulomb energy = 41.916446976998 12672 Exchange-Corr. energy = -8.615831091073 12673 Nuclear repulsion energy = 23.475285861210 12674 12675 Numeric. integr. density = 16.000184155734 12676 12677 Total iterative time = 12.7s 12678 12679 12680 12681 12682 DFT ENERGY GRADIENTS 12683 12684 atom coordinates gradient 12685 x y z x y z 12686 1 li -1.759694 -1.759694 -1.769694 -0.000047 -0.000047 -0.000274 12687 2 h -1.950274 -1.950274 1.950274 0.000000 0.000000 0.000000 12688 3 h -1.950274 1.950274 -1.950274 0.000000 0.000000 0.000000 12689 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 12690 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 12691 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 12692 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 12693 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 12694 12695 atom: 2 xyz: 1(+) wall time: 420.1 date: Mon Feb 2 20:41:59 2015 12696 12697 12698 NWChem DFT Module 12699 ----------------- 12700 12701 12702 12703 Caching 1-el integrals 12704 Time after variat. SCF: 417.7 12705 Time prior to 1st pass: 417.7 12706 12707 12708 Total DFT energy = -32.160096763947 12709 One electron energy = -88.957830579288 12710 Coulomb energy = 41.927984331569 12711 Exchange-Corr. energy = -8.616303045165 12712 Nuclear repulsion energy = 23.486052528938 12713 12714 Numeric. integr. density = 16.000183807720 12715 12716 Total iterative time = 12.6s 12717 12718 12719 12720 12721 DFT ENERGY GRADIENTS 12722 12723 atom coordinates gradient 12724 x y z x y z 12725 1 li -1.759694 -1.759694 -1.759694 -0.000052 0.000001 -0.000009 12726 2 h -1.940274 -1.950274 1.950274 0.000217 0.000026 -0.000026 12727 3 h -1.950274 1.950274 -1.950274 0.000000 0.000000 0.000000 12728 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 12729 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 12730 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 12731 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 12732 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 12733 12734 atom: 2 xyz: 1(-) wall time: 441.1 date: Mon Feb 2 20:42:20 2015 12735 12736 12737 NWChem DFT Module 12738 ----------------- 12739 12740 12741 12742 Caching 1-el integrals 12743 Time after variat. SCF: 438.6 12744 Time prior to 1st pass: 438.6 12745 12746 12747 Total DFT energy = -32.160096437085 12748 One electron energy = -88.943361618961 12749 Coulomb energy = 41.919685468529 12750 Exchange-Corr. energy = -8.615935026859 12751 Nuclear repulsion energy = 23.479514740206 12752 12753 Numeric. integr. density = 16.000183942517 12754 12755 Total iterative time = 12.7s 12756 12757 12758 12759 12760 DFT ENERGY GRADIENTS 12761 12762 atom coordinates gradient 12763 x y z x y z 12764 1 li -1.759694 -1.759694 -1.759694 0.000050 -0.000004 0.000006 12765 2 h -1.960274 -1.950274 1.950274 -0.000216 -0.000029 0.000029 12766 3 h -1.950274 1.950274 -1.950274 0.000000 0.000000 0.000000 12767 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 12768 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 12769 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 12770 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 12771 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 12772 12773 atom: 2 xyz: 2(+) wall time: 462.1 date: Mon Feb 2 20:42:41 2015 12774 12775 12776 NWChem DFT Module 12777 ----------------- 12778 12779 12780 12781 Caching 1-el integrals 12782 Time after variat. SCF: 459.6 12783 Time prior to 1st pass: 459.6 12784 12785 12786 Total DFT energy = -32.160096763994 12787 One electron energy = -88.957830578851 12788 Coulomb energy = 41.927984330716 12789 Exchange-Corr. energy = -8.616303045024 12790 Nuclear repulsion energy = 23.486052529166 12791 12792 Numeric. integr. density = 16.000183807726 12793 12794 Total iterative time = 12.7s 12795 12796 12797 12798 12799 DFT ENERGY GRADIENTS 12800 12801 atom coordinates gradient 12802 x y z x y z 12803 1 li -1.759694 -1.759694 -1.759694 0.000001 -0.000052 -0.000009 12804 2 h -1.950274 -1.940274 1.950274 0.000026 0.000217 -0.000026 12805 3 h -1.950274 1.950274 -1.950274 0.000000 0.000000 0.000000 12806 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 12807 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 12808 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 12809 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 12810 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 12811 12812 atom: 2 xyz: 2(-) wall time: 483.1 date: Mon Feb 2 20:43:02 2015 12813 12814 12815 NWChem DFT Module 12816 ----------------- 12817 12818 12819 12820 Caching 1-el integrals 12821 Time after variat. SCF: 480.5 12822 Time prior to 1st pass: 480.5 12823 12824 12825 Total DFT energy = -32.160096437030 12826 One electron energy = -88.943361619535 12827 Coulomb energy = 41.919685469539 12828 Exchange-Corr. energy = -8.615935027011 12829 Nuclear repulsion energy = 23.479514739977 12830 12831 Numeric. integr. density = 16.000183942512 12832 12833 Total iterative time = 12.6s 12834 12835 12836 12837 12838 DFT ENERGY GRADIENTS 12839 12840 atom coordinates gradient 12841 x y z x y z 12842 1 li -1.759694 -1.759694 -1.759694 -0.000004 0.000050 0.000006 12843 2 h -1.950274 -1.960274 1.950274 -0.000029 -0.000216 0.000029 12844 3 h -1.950274 1.950274 -1.950274 0.000000 0.000000 0.000000 12845 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 12846 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 12847 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 12848 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 12849 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 12850 12851 atom: 2 xyz: 3(+) wall time: 504.2 date: Mon Feb 2 20:43:23 2015 12852 12853 12854 NWChem DFT Module 12855 ----------------- 12856 12857 12858 12859 Caching 1-el integrals 12860 Time after variat. SCF: 501.5 12861 Time prior to 1st pass: 501.5 12862 12863 12864 Total DFT energy = -32.160096437129 12865 One electron energy = -88.943361603124 12866 Coulomb energy = 41.919685451672 12867 Exchange-Corr. energy = -8.615935024835 12868 Nuclear repulsion energy = 23.479514739158 12869 12870 Numeric. integr. density = 16.000183942519 12871 12872 Total iterative time = 12.6s 12873 12874 12875 12876 12877 DFT ENERGY GRADIENTS 12878 12879 atom coordinates gradient 12880 x y z x y z 12881 1 li -1.759694 -1.759694 -1.759694 0.000012 0.000012 -0.000109 12882 2 h -1.950274 -1.950274 1.960274 -0.000029 -0.000029 0.000216 12883 3 h -1.950274 1.950274 -1.950274 0.000000 0.000000 0.000000 12884 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 12885 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 12886 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 12887 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 12888 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 12889 12890 atom: 2 xyz: 3(-) wall time: 525.2 date: Mon Feb 2 20:43:45 2015 12891 12892 12893 NWChem DFT Module 12894 ----------------- 12895 12896 12897 12898 Caching 1-el integrals 12899 Time after variat. SCF: 522.5 12900 Time prior to 1st pass: 522.5 12901 12902 12903 Total DFT energy = -32.160096763896 12904 One electron energy = -88.957830595108 12905 Coulomb energy = 41.927984348427 12906 Exchange-Corr. energy = -8.616303047204 12907 Nuclear repulsion energy = 23.486052529989 12908 12909 Numeric. integr. density = 16.000183807720 12910 12911 Total iterative time = 12.7s 12912 12913 12914 12915 12916 DFT ENERGY GRADIENTS 12917 12918 atom coordinates gradient 12919 x y z x y z 12920 1 li -1.759694 -1.759694 -1.759694 -0.000015 -0.000015 0.000110 12921 2 h -1.950274 -1.950274 1.940274 0.000026 0.000026 -0.000217 12922 3 h -1.950274 1.950274 -1.950274 0.000000 0.000000 0.000000 12923 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 12924 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 12925 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 12926 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 12927 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 12928 12929 atom: 3 xyz: 1(+) wall time: 546.2 date: Mon Feb 2 20:44:05 2015 12930 12931 12932 NWChem DFT Module 12933 ----------------- 12934 12935 12936 12937 Caching 1-el integrals 12938 Time after variat. SCF: 543.4 12939 Time prior to 1st pass: 543.4 12940 12941 12942 Total DFT energy = -32.160096763961 12943 One electron energy = -88.957830575888 12944 Coulomb energy = 41.927984327512 12945 Exchange-Corr. energy = -8.616303044636 12946 Nuclear repulsion energy = 23.486052529051 12947 12948 Numeric. integr. density = 16.000183807721 12949 12950 Total iterative time = 12.6s 12951 12952 12953 12954 12955 DFT ENERGY GRADIENTS 12956 12957 atom coordinates gradient 12958 x y z x y z 12959 1 li -1.759694 -1.759694 -1.759694 -0.000052 -0.000009 0.000001 12960 2 h -1.950274 -1.950274 1.950274 0.000029 -0.000010 0.000010 12961 3 h -1.940274 1.950274 -1.950274 0.000217 -0.000026 0.000026 12962 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 12963 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 12964 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 12965 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 12966 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 12967 12968 atom: 3 xyz: 1(-) wall time: 567.7 date: Mon Feb 2 20:44:27 2015 12969 12970 12971 NWChem DFT Module 12972 ----------------- 12973 12974 12975 12976 Caching 1-el integrals 12977 Time after variat. SCF: 564.9 12978 Time prior to 1st pass: 564.9 12979 12980 12981 Total DFT energy = -32.160096437062 12982 One electron energy = -88.943361622539 12983 Coulomb energy = 41.919685472904 12984 Exchange-Corr. energy = -8.615935027520 12985 Nuclear repulsion energy = 23.479514740092 12986 12987 Numeric. integr. density = 16.000183942517 12988 12989 Total iterative time = 12.6s 12990 12991 12992 12993 12994 DFT ENERGY GRADIENTS 12995 12996 atom coordinates gradient 12997 x y z x y z 12998 1 li -1.759694 -1.759694 -1.759694 0.000050 0.000006 -0.000004 12999 2 h -1.950274 -1.950274 1.950274 -0.000032 0.000007 -0.000007 13000 3 h -1.960274 1.950274 -1.950274 -0.000216 0.000029 -0.000029 13001 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 13002 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 13003 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13004 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13005 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13006 13007 atom: 3 xyz: 2(+) wall time: 589.3 date: Mon Feb 2 20:44:49 2015 13008 13009 13010 NWChem DFT Module 13011 ----------------- 13012 13013 13014 13015 Caching 1-el integrals 13016 Time after variat. SCF: 586.3 13017 Time prior to 1st pass: 586.3 13018 13019 13020 Total DFT energy = -32.160096437177 13021 One electron energy = -88.943361609898 13022 Coulomb energy = 41.919685458934 13023 Exchange-Corr. energy = -8.615935025677 13024 Nuclear repulsion energy = 23.479514739464 13025 13026 Numeric. integr. density = 16.000183942527 13027 13028 Total iterative time = 12.7s 13029 13030 13031 13032 13033 DFT ENERGY GRADIENTS 13034 13035 atom coordinates gradient 13036 x y z x y z 13037 1 li -1.759694 -1.759694 -1.759694 0.000012 -0.000109 0.000012 13038 2 h -1.950274 -1.950274 1.950274 0.000007 -0.000016 0.000033 13039 3 h -1.950274 1.960274 -1.950274 -0.000029 0.000216 -0.000029 13040 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 13041 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 13042 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13043 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13044 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13045 13046 atom: 3 xyz: 2(-) wall time: 610.8 date: Mon Feb 2 20:45:10 2015 13047 13048 13049 NWChem DFT Module 13050 ----------------- 13051 13052 13053 13054 Caching 1-el integrals 13055 Time after variat. SCF: 607.8 13056 Time prior to 1st pass: 607.8 13057 13058 13059 Total DFT energy = -32.160096763858 13060 One electron energy = -88.957830588031 13061 Coulomb energy = 41.927984340803 13062 Exchange-Corr. energy = -8.616303046316 13063 Nuclear repulsion energy = 23.486052529685 13064 13065 Numeric. integr. density = 16.000183807712 13066 13067 Total iterative time = 12.7s 13068 13069 13070 13071 13072 DFT ENERGY GRADIENTS 13073 13074 atom coordinates gradient 13075 x y z x y z 13076 1 li -1.759694 -1.759694 -1.759694 -0.000015 0.000110 -0.000015 13077 2 h -1.950274 -1.950274 1.950274 -0.000010 0.000014 -0.000031 13078 3 h -1.950274 1.940274 -1.950274 0.000026 -0.000217 0.000026 13079 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 13080 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 13081 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13082 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13083 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13084 13085 atom: 3 xyz: 3(+) wall time: 632.4 date: Mon Feb 2 20:45:32 2015 13086 13087 13088 NWChem DFT Module 13089 ----------------- 13090 13091 13092 13093 Caching 1-el integrals 13094 Time after variat. SCF: 629.3 13095 Time prior to 1st pass: 629.3 13096 13097 13098 Total DFT energy = -32.160096764053 13099 One electron energy = -88.957830573450 13100 Coulomb energy = 41.927984324050 13101 Exchange-Corr. energy = -8.616303044152 13102 Nuclear repulsion energy = 23.486052529500 13103 13104 Numeric. integr. density = 16.000183807732 13105 13106 Total iterative time = 12.7s 13107 13108 13109 13110 13111 DFT ENERGY GRADIENTS 13112 13113 atom coordinates gradient 13114 x y z x y z 13115 1 li -1.759694 -1.759694 -1.759694 0.000001 -0.000009 -0.000052 13116 2 h -1.950274 -1.950274 1.950274 -0.000010 0.000031 -0.000014 13117 3 h -1.950274 1.950274 -1.940274 0.000026 -0.000026 0.000217 13118 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 13119 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 13120 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13121 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13122 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13123 13124 atom: 3 xyz: 3(-) wall time: 653.9 date: Mon Feb 2 20:45:53 2015 13125 13126 13127 NWChem DFT Module 13128 ----------------- 13129 13130 13131 13132 Caching 1-el integrals 13133 Time after variat. SCF: 650.8 13134 Time prior to 1st pass: 650.8 13135 13136 13137 Total DFT energy = -32.160096436965 13138 One electron energy = -88.943361625312 13139 Coulomb energy = 41.919685476726 13140 Exchange-Corr. energy = -8.615935028021 13141 Nuclear repulsion energy = 23.479514739643 13142 13143 Numeric. integr. density = 16.000183942506 13144 13145 Total iterative time = 12.7s 13146 13147 13148 13149 13150 DFT ENERGY GRADIENTS 13151 13152 atom coordinates gradient 13153 x y z x y z 13154 1 li -1.759694 -1.759694 -1.759694 -0.000004 0.000006 0.000050 13155 2 h -1.950274 -1.950274 1.950274 0.000007 -0.000033 0.000016 13156 3 h -1.950274 1.950274 -1.960274 -0.000029 0.000029 -0.000216 13157 4 h 1.950273 -1.950274 -1.950274 0.000000 0.000000 0.000000 13158 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 13159 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13160 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13161 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13162 13163 atom: 4 xyz: 1(+) wall time: 675.4 date: Mon Feb 2 20:46:15 2015 13164 13165 13166 NWChem DFT Module 13167 ----------------- 13168 13169 13170 13171 Caching 1-el integrals 13172 Time after variat. SCF: 672.2 13173 Time prior to 1st pass: 672.2 13174 13175 13176 Total DFT energy = -32.160096437227 13177 One electron energy = -88.943361612516 13178 Coulomb energy = 41.919685461681 13179 Exchange-Corr. energy = -8.615935025997 13180 Nuclear repulsion energy = 23.479514739604 13181 13182 Numeric. integr. density = 16.000183942530 13183 13184 Total iterative time = 12.7s 13185 13186 13187 13188 13189 DFT ENERGY GRADIENTS 13190 13191 atom coordinates gradient 13192 x y z x y z 13193 1 li -1.759694 -1.759694 -1.759694 -0.000109 0.000012 0.000012 13194 2 h -1.950274 -1.950274 1.950274 -0.000016 0.000007 0.000033 13195 3 h -1.950274 1.950274 -1.950274 -0.000016 0.000033 0.000007 13196 4 h 1.960273 -1.950274 -1.950274 0.000216 -0.000029 -0.000029 13197 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 13198 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13199 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13200 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13201 13202 atom: 4 xyz: 1(-) wall time: 697.4 date: Mon Feb 2 20:46:37 2015 13203 13204 13205 NWChem DFT Module 13206 ----------------- 13207 13208 13209 13210 Caching 1-el integrals 13211 Time after variat. SCF: 694.1 13212 Time prior to 1st pass: 694.1 13213 13214 13215 Total DFT energy = -32.160096763811 13216 One electron energy = -88.957830585384 13217 Coulomb energy = 41.927984338157 13218 Exchange-Corr. energy = -8.616303046129 13219 Nuclear repulsion energy = 23.486052529545 13220 13221 Numeric. integr. density = 16.000183807708 13222 13223 Total iterative time = 12.7s 13224 13225 13226 13227 13228 DFT ENERGY GRADIENTS 13229 13230 atom coordinates gradient 13231 x y z x y z 13232 1 li -1.759694 -1.759694 -1.759694 0.000110 -0.000015 -0.000015 13233 2 h -1.950274 -1.950274 1.950274 0.000014 -0.000010 -0.000031 13234 3 h -1.950274 1.950274 -1.950274 0.000014 -0.000031 -0.000010 13235 4 h 1.940273 -1.950274 -1.950274 -0.000217 0.000026 0.000026 13236 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 13237 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13238 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13239 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13240 13241 atom: 4 xyz: 2(+) wall time: 719.3 date: Mon Feb 2 20:46:59 2015 13242 13243 13244 NWChem DFT Module 13245 ----------------- 13246 13247 13248 13249 Caching 1-el integrals 13250 Time after variat. SCF: 716.0 13251 Time prior to 1st pass: 716.0 13252 13253 13254 Total DFT energy = -32.160096763974 13255 One electron energy = -88.957830573964 13256 Coulomb energy = 41.927984324802 13257 Exchange-Corr. energy = -8.616303044206 13258 Nuclear repulsion energy = 23.486052529394 13259 13260 Numeric. integr. density = 16.000183807724 13261 13262 Total iterative time = 12.7s 13263 13264 13265 13266 13267 DFT ENERGY GRADIENTS 13268 13269 atom coordinates gradient 13270 x y z x y z 13271 1 li -1.759694 -1.759694 -1.759694 -0.000009 -0.000052 0.000001 13272 2 h -1.950274 -1.950274 1.950274 -0.000010 0.000029 0.000010 13273 3 h -1.950274 1.950274 -1.950274 0.000031 -0.000014 -0.000010 13274 4 h 1.950273 -1.940274 -1.950274 -0.000026 0.000217 0.000026 13275 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 13276 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13277 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13278 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13279 13280 atom: 4 xyz: 2(-) wall time: 741.2 date: Mon Feb 2 20:47:21 2015 13281 13282 13283 NWChem DFT Module 13284 ----------------- 13285 13286 13287 13288 Caching 1-el integrals 13289 Time after variat. SCF: 737.8 13290 Time prior to 1st pass: 737.8 13291 13292 13293 Total DFT energy = -32.160096437051 13294 One electron energy = -88.943361623178 13295 Coulomb energy = 41.919685474057 13296 Exchange-Corr. energy = -8.615935027679 13297 Nuclear repulsion energy = 23.479514739748 13298 13299 Numeric. integr. density = 16.000183942513 13300 13301 Total iterative time = 12.7s 13302 13303 13304 13305 13306 DFT ENERGY GRADIENTS 13307 13308 atom coordinates gradient 13309 x y z x y z 13310 1 li -1.759694 -1.759694 -1.759694 0.000006 0.000050 -0.000004 13311 2 h -1.950274 -1.950274 1.950274 0.000007 -0.000032 -0.000007 13312 3 h -1.950274 1.950274 -1.950274 -0.000033 0.000016 0.000007 13313 4 h 1.950273 -1.960274 -1.950274 0.000029 -0.000216 -0.000029 13314 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 13315 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13316 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13317 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13318 13319 atom: 4 xyz: 3(+) wall time: 763.2 date: Mon Feb 2 20:47:42 2015 13320 13321 13322 NWChem DFT Module 13323 ----------------- 13324 13325 13326 13327 Caching 1-el integrals 13328 Time after variat. SCF: 759.7 13329 Time prior to 1st pass: 759.7 13330 13331 13332 Total DFT energy = -32.160096764017 13333 One electron energy = -88.957830571901 13334 Coulomb energy = 41.927984322128 13335 Exchange-Corr. energy = -8.616303043859 13336 Nuclear repulsion energy = 23.486052529616 13337 13338 Numeric. integr. density = 16.000183807730 13339 13340 Total iterative time = 12.7s 13341 13342 13343 13344 13345 DFT ENERGY GRADIENTS 13346 13347 atom coordinates gradient 13348 x y z x y z 13349 1 li -1.759694 -1.759694 -1.759694 -0.000009 0.000001 -0.000052 13350 2 h -1.950274 -1.950274 1.950274 0.000031 -0.000010 -0.000014 13351 3 h -1.950274 1.950274 -1.950274 -0.000010 0.000010 0.000029 13352 4 h 1.950273 -1.950274 -1.940274 -0.000026 0.000026 0.000217 13353 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 13354 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13355 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13356 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13357 13358 atom: 4 xyz: 3(-) wall time: 785.1 date: Mon Feb 2 20:48:04 2015 13359 13360 13361 NWChem DFT Module 13362 ----------------- 13363 13364 13365 13366 Caching 1-el integrals 13367 Time after variat. SCF: 781.6 13368 Time prior to 1st pass: 781.6 13369 13370 13371 Total DFT energy = -32.160096437008 13372 One electron energy = -88.943361625398 13373 Coulomb energy = 41.919685476902 13374 Exchange-Corr. energy = -8.615935028038 13375 Nuclear repulsion energy = 23.479514739527 13376 13377 Numeric. integr. density = 16.000183942508 13378 13379 Total iterative time = 12.7s 13380 13381 13382 13383 13384 DFT ENERGY GRADIENTS 13385 13386 atom coordinates gradient 13387 x y z x y z 13388 1 li -1.759694 -1.759694 -1.759694 0.000006 -0.000004 0.000050 13389 2 h -1.950274 -1.950274 1.950274 -0.000033 0.000007 0.000016 13390 3 h -1.950274 1.950274 -1.950274 0.000007 -0.000007 -0.000032 13391 4 h 1.950273 -1.950274 -1.960274 0.000029 -0.000029 -0.000216 13392 5 li 1.759694 1.759694 -1.759695 0.000000 0.000000 0.000000 13393 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13394 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13395 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13396 13397 atom: 5 xyz: 1(+) wall time: 807.1 date: Mon Feb 2 20:48:26 2015 13398 13399 13400 NWChem DFT Module 13401 ----------------- 13402 13403 13404 13405 Caching 1-el integrals 13406 Time after variat. SCF: 803.5 13407 Time prior to 1st pass: 803.5 13408 13409 13410 Total DFT energy = -32.160096292642 13411 One electron energy = -88.935998020026 13412 Coulomb energy = 41.916446951511 13413 Exchange-Corr. energy = -8.615831085181 13414 Nuclear repulsion energy = 23.475285861054 13415 13416 Numeric. integr. density = 16.000184155717 13417 13418 Total iterative time = 12.7s 13419 13420 13421 13422 13423 DFT ENERGY GRADIENTS 13424 13425 atom coordinates gradient 13426 x y z x y z 13427 1 li -1.759694 -1.759694 -1.759694 -0.000042 -0.000064 0.000004 13428 2 h -1.950274 -1.950274 1.950274 -0.000008 0.000007 -0.000007 13429 3 h -1.950274 1.950274 -1.950274 -0.000109 -0.000006 0.000006 13430 4 h 1.950273 -1.950274 -1.950274 -0.000049 0.000012 -0.000004 13431 5 li 1.769694 1.759694 -1.759695 0.000274 0.000047 -0.000047 13432 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13433 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13434 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13435 13436 atom: 5 xyz: 1(-) wall time: 829.8 date: Mon Feb 2 20:48:49 2015 13437 13438 13439 NWChem DFT Module 13440 ----------------- 13441 13442 13443 13444 Caching 1-el integrals 13445 Time after variat. SCF: 826.1 13446 Time prior to 1st pass: 826.1 13447 13448 13449 Total DFT energy = -32.160096324087 13450 One electron energy = -88.965006897535 13451 Coulomb energy = 41.931012771038 13452 Exchange-Corr. energy = -8.616383605671 13453 Nuclear repulsion energy = 23.490281408080 13454 13455 Numeric. integr. density = 16.000183537269 13456 13457 Total iterative time = 15.8s 13458 13459 13460 13461 13462 DFT ENERGY GRADIENTS 13463 13464 atom coordinates gradient 13465 x y z x y z 13466 1 li -1.759694 -1.759694 -1.759694 0.000039 0.000062 -0.000006 13467 2 h -1.950274 -1.950274 1.950274 0.000005 -0.000010 0.000010 13468 3 h -1.950274 1.950274 -1.950274 0.000110 0.000008 -0.000008 13469 4 h 1.950273 -1.950274 -1.950274 0.000052 -0.000015 0.000001 13470 5 li 1.749694 1.759694 -1.759695 -0.000276 -0.000044 0.000044 13471 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13472 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13473 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13474 13475 atom: 5 xyz: 2(+) wall time: 855.8 date: Mon Feb 2 20:49:15 2015 13476 13477 13478 NWChem DFT Module 13479 ----------------- 13480 13481 13482 13483 Caching 1-el integrals 13484 Time after variat. SCF: 852.0 13485 Time prior to 1st pass: 852.0 13486 13487 13488 Total DFT energy = -32.160096292667 13489 One electron energy = -88.935998018954 13490 Coulomb energy = 41.916446950180 13491 Exchange-Corr. energy = -8.615831085207 13492 Nuclear repulsion energy = 23.475285861313 13493 13494 Numeric. integr. density = 16.000184155718 13495 13496 Total iterative time = 12.7s 13497 13498 13499 13500 13501 DFT ENERGY GRADIENTS 13502 13503 atom coordinates gradient 13504 x y z x y z 13505 1 li -1.759694 -1.759694 -1.759694 -0.000064 -0.000042 0.000004 13506 2 h -1.950274 -1.950274 1.950274 0.000007 -0.000008 -0.000007 13507 3 h -1.950274 1.950274 -1.950274 0.000012 -0.000049 -0.000004 13508 4 h 1.950273 -1.950274 -1.950274 -0.000006 -0.000109 0.000006 13509 5 li 1.759694 1.769694 -1.759695 0.000047 0.000274 -0.000047 13510 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13511 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13512 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13513 13514 atom: 5 xyz: 2(-) wall time: 878.5 date: Mon Feb 2 20:49:38 2015 13515 13516 13517 NWChem DFT Module 13518 ----------------- 13519 13520 13521 13522 Caching 1-el integrals 13523 Time after variat. SCF: 874.7 13524 Time prior to 1st pass: 874.7 13525 13526 13527 Total DFT energy = -32.160096324063 13528 One electron energy = -88.965006893913 13529 Coulomb energy = 41.931012767409 13530 Exchange-Corr. energy = -8.616383605380 13531 Nuclear repulsion energy = 23.490281407822 13532 13533 Numeric. integr. density = 16.000183537268 13534 13535 Total iterative time = 15.8s 13536 13537 13538 13539 13540 DFT ENERGY GRADIENTS 13541 13542 atom coordinates gradient 13543 x y z x y z 13544 1 li -1.759694 -1.759694 -1.759694 0.000062 0.000039 -0.000006 13545 2 h -1.950274 -1.950274 1.950274 -0.000010 0.000005 0.000010 13546 3 h -1.950274 1.950274 -1.950274 -0.000015 0.000052 0.000001 13547 4 h 1.950273 -1.950274 -1.950274 0.000008 0.000110 -0.000008 13548 5 li 1.759694 1.749694 -1.759695 -0.000044 -0.000276 0.000044 13549 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13550 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13551 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13552 13553 atom: 5 xyz: 3(+) wall time: 904.4 date: Mon Feb 2 20:50:04 2015 13554 13555 13556 NWChem DFT Module 13557 ----------------- 13558 13559 13560 13561 Caching 1-el integrals 13562 Time after variat. SCF: 900.5 13563 Time prior to 1st pass: 900.5 13564 13565 13566 Total DFT energy = -32.160096324190 13567 One electron energy = -88.965006925265 13568 Coulomb energy = 41.931012803278 13569 Exchange-Corr. energy = -8.616383607502 13570 Nuclear repulsion energy = 23.490281405298 13571 13572 Numeric. integr. density = 16.000183537289 13573 13574 Total iterative time = 15.8s 13575 13576 13577 13578 13579 DFT ENERGY GRADIENTS 13580 13581 atom coordinates gradient 13582 x y z x y z 13583 1 li -1.759694 -1.759694 -1.759694 -0.000006 -0.000006 0.000022 13584 2 h -1.950274 -1.950274 1.950274 -0.000010 -0.000010 -0.000005 13585 3 h -1.950274 1.950274 -1.950274 -0.000015 -0.000001 -0.000052 13586 4 h 1.950273 -1.950274 -1.950274 -0.000001 -0.000015 -0.000052 13587 5 li 1.759694 1.759694 -1.749695 -0.000044 -0.000044 0.000276 13588 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13589 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13590 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13591 13592 atom: 5 xyz: 3(-) wall time: 930.3 date: Mon Feb 2 20:50:30 2015 13593 13594 13595 NWChem DFT Module 13596 ----------------- 13597 13598 13599 13600 Caching 1-el integrals 13601 Time after variat. SCF: 926.4 13602 Time prior to 1st pass: 926.4 13603 13604 13605 Total DFT energy = -32.160096295308 13606 One electron energy = -88.936213309734 13607 Coulomb energy = 41.916691328421 13608 Exchange-Corr. energy = -8.615860177791 13609 Nuclear repulsion energy = 23.475285863796 13610 13611 Numeric. integr. density = 16.000184163526 13612 13613 Total iterative time = 15.8s 13614 13615 13616 13617 13618 DFT ENERGY GRADIENTS 13619 13620 atom coordinates gradient 13621 x y z x y z 13622 1 li -1.759694 -1.759694 -1.759694 0.000004 0.000004 -0.000025 13623 2 h -1.950274 -1.950274 1.950274 0.000007 0.000007 0.000008 13624 3 h -1.950274 1.950274 -1.950274 0.000012 0.000004 0.000049 13625 4 h 1.950273 -1.950274 -1.950274 0.000004 0.000012 0.000049 13626 5 li 1.759694 1.759694 -1.769695 0.000047 0.000047 -0.000274 13627 6 li 1.759695 -1.759695 1.759694 0.000000 0.000000 0.000000 13628 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13629 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13630 13631 atom: 6 xyz: 1(+) wall time: 956.3 date: Mon Feb 2 20:50:56 2015 13632 13633 13634 NWChem DFT Module 13635 ----------------- 13636 13637 13638 13639 Caching 1-el integrals 13640 Time after variat. SCF: 952.2 13641 Time prior to 1st pass: 952.2 13642 13643 13644 Total DFT energy = -32.160096292633 13645 One electron energy = -88.935998023212 13646 Coulomb energy = 41.916446952710 13647 Exchange-Corr. energy = -8.615831083198 13648 Nuclear repulsion energy = 23.475285861067 13649 13650 Numeric. integr. density = 16.000184155717 13651 13652 Total iterative time = 12.7s 13653 13654 13655 13656 13657 DFT ENERGY GRADIENTS 13658 13659 atom coordinates gradient 13660 x y z x y z 13661 1 li -1.759694 -1.759694 -1.759694 -0.000042 0.000004 -0.000064 13662 2 h -1.950274 -1.950274 1.950274 -0.000109 0.000006 -0.000006 13663 3 h -1.950274 1.950274 -1.950274 -0.000008 -0.000007 0.000007 13664 4 h 1.950273 -1.950274 -1.950274 -0.000049 -0.000004 0.000012 13665 5 li 1.759694 1.759694 -1.759695 0.000025 -0.000004 0.000004 13666 6 li 1.769695 -1.759695 1.759694 0.000274 -0.000047 0.000047 13667 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13668 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13669 13670 atom: 6 xyz: 1(-) wall time: 979.3 date: Mon Feb 2 20:51:19 2015 13671 13672 13673 NWChem DFT Module 13674 ----------------- 13675 13676 13677 13678 Caching 1-el integrals 13679 Time after variat. SCF: 975.1 13680 Time prior to 1st pass: 975.1 13681 13682 13683 Total DFT energy = -32.160096324099 13684 One electron energy = -88.965006898156 13685 Coulomb energy = 41.931012770009 13686 Exchange-Corr. energy = -8.616383604018 13687 Nuclear repulsion energy = 23.490281408066 13688 13689 Numeric. integr. density = 16.000183537270 13690 13691 Total iterative time = 15.8s 13692 13693 13694 13695 13696 DFT ENERGY GRADIENTS 13697 13698 atom coordinates gradient 13699 x y z x y z 13700 1 li -1.759694 -1.759694 -1.759694 0.000039 -0.000006 0.000062 13701 2 h -1.950274 -1.950274 1.950274 0.000110 -0.000008 0.000008 13702 3 h -1.950274 1.950274 -1.950274 0.000005 0.000010 -0.000010 13703 4 h 1.950273 -1.950274 -1.950274 0.000052 0.000001 -0.000015 13704 5 li 1.759694 1.759694 -1.759695 -0.000022 0.000006 -0.000006 13705 6 li 1.749695 -1.759695 1.759694 -0.000276 0.000044 -0.000044 13706 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13707 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13708 13709 atom: 6 xyz: 2(+) wall time: 1005.4 date: Mon Feb 2 20:51:45 2015 13710 13711 13712 NWChem DFT Module 13713 ----------------- 13714 13715 13716 13717 Caching 1-el integrals 13718 Time after variat. SCF: 1001.2 13719 Time prior to 1st pass: 1001.2 13720 13721 13722 Total DFT energy = -32.160096324169 13723 One electron energy = -88.965006913380 13724 Coulomb energy = 41.931012787943 13725 Exchange-Corr. energy = -8.616383604615 13726 Nuclear repulsion energy = 23.490281405883 13727 13728 Numeric. integr. density = 16.000183537289 13729 13730 Total iterative time = 15.8s 13731 13732 13733 13734 13735 DFT ENERGY GRADIENTS 13736 13737 atom coordinates gradient 13738 x y z x y z 13739 1 li -1.759694 -1.759694 -1.759694 -0.000006 0.000022 -0.000006 13740 2 h -1.950274 -1.950274 1.950274 -0.000015 -0.000052 -0.000001 13741 3 h -1.950274 1.950274 -1.950274 -0.000010 -0.000005 -0.000010 13742 4 h 1.950273 -1.950274 -1.950274 -0.000001 -0.000052 -0.000015 13743 5 li 1.759694 1.759694 -1.759695 0.000006 -0.000039 0.000062 13744 6 li 1.759695 -1.749695 1.759694 -0.000044 0.000276 -0.000044 13745 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13746 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13747 13748 atom: 6 xyz: 2(-) wall time: 1031.7 date: Mon Feb 2 20:52:11 2015 13749 13750 13751 NWChem DFT Module 13752 ----------------- 13753 13754 13755 13756 Caching 1-el integrals 13757 Time after variat. SCF: 1027.5 13758 Time prior to 1st pass: 1027.5 13759 13760 13761 Total DFT energy = -32.160096295308 13762 One electron energy = -88.936213317446 13763 Coulomb energy = 41.916691338726 13764 Exchange-Corr. energy = -8.615860179802 13765 Nuclear repulsion energy = 23.475285863213 13766 13767 Numeric. integr. density = 16.000184163527 13768 13769 Total iterative time = 15.8s 13770 13771 13772 13773 13774 DFT ENERGY GRADIENTS 13775 13776 atom coordinates gradient 13777 x y z x y z 13778 1 li -1.759694 -1.759694 -1.759694 0.000004 -0.000025 0.000004 13779 2 h -1.950274 -1.950274 1.950274 0.000012 0.000049 0.000004 13780 3 h -1.950274 1.950274 -1.950274 0.000007 0.000008 0.000007 13781 4 h 1.950273 -1.950274 -1.950274 0.000004 0.000049 0.000012 13782 5 li 1.759694 1.759694 -1.759695 -0.000004 0.000042 -0.000064 13783 6 li 1.759695 -1.769695 1.759694 0.000047 -0.000274 0.000047 13784 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13785 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13786 13787 atom: 6 xyz: 3(+) wall time: 1057.9 date: Mon Feb 2 20:52:37 2015 13788 13789 13790 NWChem DFT Module 13791 ----------------- 13792 13793 13794 13795 Caching 1-el integrals 13796 Time after variat. SCF: 1053.5 13797 Time prior to 1st pass: 1053.5 13798 13799 13800 Total DFT energy = -32.160096292686 13801 One electron energy = -88.935998015800 13802 Coulomb energy = 41.916446944215 13803 Exchange-Corr. energy = -8.615831083092 13804 Nuclear repulsion energy = 23.475285861991 13805 13806 Numeric. integr. density = 16.000184155720 13807 13808 Total iterative time = 12.7s 13809 13810 13811 13812 13813 DFT ENERGY GRADIENTS 13814 13815 atom coordinates gradient 13816 x y z x y z 13817 1 li -1.759694 -1.759694 -1.759694 -0.000064 0.000004 -0.000042 13818 2 h -1.950274 -1.950274 1.950274 0.000012 -0.000004 -0.000049 13819 3 h -1.950274 1.950274 -1.950274 0.000007 -0.000007 -0.000008 13820 4 h 1.950273 -1.950274 -1.950274 -0.000006 0.000006 -0.000109 13821 5 li 1.759694 1.759694 -1.759695 -0.000004 0.000064 -0.000042 13822 6 li 1.759695 -1.759695 1.769694 0.000047 -0.000047 0.000274 13823 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13824 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13825 13826 atom: 6 xyz: 3(-) wall time: 1080.9 date: Mon Feb 2 20:53:00 2015 13827 13828 13829 NWChem DFT Module 13830 ----------------- 13831 13832 13833 13834 Caching 1-el integrals 13835 Time after variat. SCF: 1076.5 13836 Time prior to 1st pass: 1076.5 13837 13838 13839 Total DFT energy = -32.160096324042 13840 One electron energy = -88.965006886580 13841 Coulomb energy = 41.931012758766 13842 Exchange-Corr. energy = -8.616383603370 13843 Nuclear repulsion energy = 23.490281407143 13844 13845 Numeric. integr. density = 16.000183537267 13846 13847 Total iterative time = 15.8s 13848 13849 13850 13851 13852 DFT ENERGY GRADIENTS 13853 13854 atom coordinates gradient 13855 x y z x y z 13856 1 li -1.759694 -1.759694 -1.759694 0.000062 -0.000006 0.000039 13857 2 h -1.950274 -1.950274 1.950274 -0.000015 0.000001 0.000052 13858 3 h -1.950274 1.950274 -1.950274 -0.000010 0.000010 0.000005 13859 4 h 1.950273 -1.950274 -1.950274 0.000008 -0.000008 0.000110 13860 5 li 1.759694 1.759694 -1.759695 0.000006 -0.000062 0.000039 13861 6 li 1.759695 -1.759695 1.749694 -0.000044 0.000044 -0.000276 13862 7 li -1.759695 1.759695 1.759694 0.000000 0.000000 0.000000 13863 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13864 13865 atom: 7 xyz: 1(+) wall time: 1107.1 date: Mon Feb 2 20:53:26 2015 13866 13867 13868 NWChem DFT Module 13869 ----------------- 13870 13871 13872 13873 Caching 1-el integrals 13874 Time after variat. SCF: 1102.5 13875 Time prior to 1st pass: 1102.5 13876 13877 13878 Total DFT energy = -32.160096324184 13879 One electron energy = -88.965006909829 13880 Coulomb energy = 41.931012783212 13881 Exchange-Corr. energy = -8.616383603799 13882 Nuclear repulsion energy = 23.490281406232 13883 13884 Numeric. integr. density = 16.000183537292 13885 13886 Total iterative time = 15.8s 13887 13888 13889 13890 13891 DFT ENERGY GRADIENTS 13892 13893 atom coordinates gradient 13894 x y z x y z 13895 1 li -1.759694 -1.759694 -1.759694 0.000022 -0.000006 -0.000006 13896 2 h -1.950274 -1.950274 1.950274 -0.000052 -0.000015 -0.000001 13897 3 h -1.950274 1.950274 -1.950274 -0.000052 -0.000001 -0.000015 13898 4 h 1.950273 -1.950274 -1.950274 -0.000005 -0.000010 -0.000010 13899 5 li 1.759694 1.759694 -1.759695 -0.000039 0.000006 0.000062 13900 6 li 1.759695 -1.759695 1.759694 -0.000039 0.000062 0.000006 13901 7 li -1.749695 1.759695 1.759694 0.000276 -0.000044 -0.000044 13902 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13903 13904 atom: 7 xyz: 1(-) wall time: 1133.3 date: Mon Feb 2 20:53:53 2015 13905 13906 13907 NWChem DFT Module 13908 ----------------- 13909 13910 13911 13912 Caching 1-el integrals 13913 Time after variat. SCF: 1128.7 13914 Time prior to 1st pass: 1128.7 13915 13916 13917 Total DFT energy = -32.160096292531 13918 One electron energy = -88.935997999234 13919 Coulomb energy = 41.916446920128 13920 Exchange-Corr. energy = -8.615831076291 13921 Nuclear repulsion energy = 23.475285862866 13922 13923 Numeric. integr. density = 16.000184155693 13924 13925 Total iterative time = 12.7s 13926 13927 13928 13929 13930 DFT ENERGY GRADIENTS 13931 13932 atom coordinates gradient 13933 x y z x y z 13934 1 li -1.759694 -1.759694 -1.759694 -0.000025 0.000004 0.000004 13935 2 h -1.950274 -1.950274 1.950274 0.000049 0.000012 0.000004 13936 3 h -1.950274 1.950274 -1.950274 0.000049 0.000004 0.000012 13937 4 h 1.950273 -1.950274 -1.950274 0.000008 0.000007 0.000007 13938 5 li 1.759694 1.759694 -1.759695 0.000042 -0.000004 -0.000064 13939 6 li 1.759695 -1.759695 1.759694 0.000042 -0.000064 -0.000004 13940 7 li -1.769695 1.759695 1.759694 -0.000274 0.000047 0.000047 13941 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13942 13943 atom: 7 xyz: 2(+) wall time: 1156.3 date: Mon Feb 2 20:54:16 2015 13944 13945 13946 NWChem DFT Module 13947 ----------------- 13948 13949 13950 13951 Caching 1-el integrals 13952 Time after variat. SCF: 1151.6 13953 Time prior to 1st pass: 1151.6 13954 13955 13956 Total DFT energy = -32.160096292653 13957 One electron energy = -88.935998025551 13958 Coulomb energy = 41.916446954439 13959 Exchange-Corr. energy = -8.615831083070 13960 Nuclear repulsion energy = 23.475285861529 13961 13962 Numeric. integr. density = 16.000184155716 13963 13964 Total iterative time = 12.7s 13965 13966 13967 13968 13969 DFT ENERGY GRADIENTS 13970 13971 atom coordinates gradient 13972 x y z x y z 13973 1 li -1.759694 -1.759694 -1.759694 0.000004 -0.000042 -0.000064 13974 2 h -1.950274 -1.950274 1.950274 0.000006 -0.000109 -0.000006 13975 3 h -1.950274 1.950274 -1.950274 -0.000004 -0.000049 0.000012 13976 4 h 1.950273 -1.950274 -1.950274 -0.000007 -0.000008 0.000007 13977 5 li 1.759694 1.759694 -1.759695 -0.000004 0.000025 0.000004 13978 6 li 1.759695 -1.759695 1.759694 0.000064 -0.000042 -0.000004 13979 7 li -1.759695 1.769695 1.759694 -0.000047 0.000274 0.000047 13980 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 13981 13982 atom: 7 xyz: 2(-) wall time: 1179.4 date: Mon Feb 2 20:54:39 2015 13983 13984 13985 NWChem DFT Module 13986 ----------------- 13987 13988 13989 13990 Caching 1-el integrals 13991 Time after variat. SCF: 1174.5 13992 Time prior to 1st pass: 1174.5 13993 13994 13995 Total DFT energy = -32.160096324085 13996 One electron energy = -88.965006894643 13997 Coulomb energy = 41.931012766159 13998 Exchange-Corr. energy = -8.616383603205 13999 Nuclear repulsion energy = 23.490281407603 14000 14001 Numeric. integr. density = 16.000183537272 14002 14003 Total iterative time = 15.8s 14004 14005 14006 14007 14008 DFT ENERGY GRADIENTS 14009 14010 atom coordinates gradient 14011 x y z x y z 14012 1 li -1.759694 -1.759694 -1.759694 -0.000006 0.000039 0.000062 14013 2 h -1.950274 -1.950274 1.950274 -0.000008 0.000110 0.000008 14014 3 h -1.950274 1.950274 -1.950274 0.000001 0.000052 -0.000015 14015 4 h 1.950273 -1.950274 -1.950274 0.000010 0.000005 -0.000010 14016 5 li 1.759694 1.759694 -1.759695 0.000006 -0.000022 -0.000006 14017 6 li 1.759695 -1.759695 1.759694 -0.000062 0.000039 0.000006 14018 7 li -1.759695 1.749695 1.759694 0.000044 -0.000276 -0.000044 14019 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 14020 14021 atom: 7 xyz: 3(+) wall time: 1205.6 date: Mon Feb 2 20:55:05 2015 14022 14023 14024 NWChem DFT Module 14025 ----------------- 14026 14027 14028 14029 Caching 1-el integrals 14030 Time after variat. SCF: 1200.6 14031 Time prior to 1st pass: 1200.6 14032 14033 14034 Total DFT energy = -32.160096292677 14035 One electron energy = -88.935998020296 14036 Coulomb energy = 41.916446948445 14037 Exchange-Corr. energy = -8.615831083017 14038 Nuclear repulsion energy = 23.475285862191 14039 14040 Numeric. integr. density = 16.000184155718 14041 14042 Total iterative time = 12.7s 14043 14044 14045 14046 14047 DFT ENERGY GRADIENTS 14048 14049 atom coordinates gradient 14050 x y z x y z 14051 1 li -1.759694 -1.759694 -1.759694 0.000004 -0.000064 -0.000042 14052 2 h -1.950274 -1.950274 1.950274 -0.000004 0.000012 -0.000049 14053 3 h -1.950274 1.950274 -1.950274 0.000006 -0.000006 -0.000109 14054 4 h 1.950273 -1.950274 -1.950274 -0.000007 0.000007 -0.000008 14055 5 li 1.759694 1.759694 -1.759695 0.000064 -0.000004 -0.000042 14056 6 li 1.759695 -1.759695 1.759694 -0.000004 0.000004 0.000025 14057 7 li -1.759695 1.759695 1.769694 -0.000047 0.000047 0.000274 14058 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 14059 14060 atom: 7 xyz: 3(-) wall time: 1228.5 date: Mon Feb 2 20:55:28 2015 14061 14062 14063 NWChem DFT Module 14064 ----------------- 14065 14066 14067 14068 Caching 1-el integrals 14069 Time after variat. SCF: 1223.6 14070 Time prior to 1st pass: 1223.6 14071 14072 14073 Total DFT energy = -32.160096324048 14074 One electron energy = -88.965006886482 14075 Coulomb energy = 41.931012758259 14076 Exchange-Corr. energy = -8.616383602766 14077 Nuclear repulsion energy = 23.490281406940 14078 14079 Numeric. integr. density = 16.000183537269 14080 14081 Total iterative time = 15.8s 14082 14083 14084 14085 14086 DFT ENERGY GRADIENTS 14087 14088 atom coordinates gradient 14089 x y z x y z 14090 1 li -1.759694 -1.759694 -1.759694 -0.000006 0.000062 0.000039 14091 2 h -1.950274 -1.950274 1.950274 0.000001 -0.000015 0.000052 14092 3 h -1.950274 1.950274 -1.950274 -0.000008 0.000008 0.000110 14093 4 h 1.950273 -1.950274 -1.950274 0.000010 -0.000010 0.000005 14094 5 li 1.759694 1.759694 -1.759695 -0.000062 0.000006 0.000039 14095 6 li 1.759695 -1.759695 1.759694 0.000006 -0.000006 -0.000022 14096 7 li -1.759695 1.759695 1.749694 0.000044 -0.000044 -0.000276 14097 8 h 1.950275 1.950275 1.950275 0.000000 0.000000 0.000000 14098 14099 atom: 8 xyz: 1(+) wall time: 1254.7 date: Mon Feb 2 20:55:54 2015 14100 14101 14102 NWChem DFT Module 14103 ----------------- 14104 14105 14106 14107 Caching 1-el integrals 14108 Time after variat. SCF: 1249.6 14109 Time prior to 1st pass: 1249.6 14110 14111 14112 Total DFT energy = -32.160096436807 14113 One electron energy = -88.943361595430 14114 Coulomb energy = 41.919685439804 14115 Exchange-Corr. energy = -8.615935022731 14116 Nuclear repulsion energy = 23.479514741550 14117 14118 Numeric. integr. density = 16.000183942503 14119 14120 Total iterative time = 12.7s 14121 14122 14123 14124 14125 DFT ENERGY GRADIENTS 14126 14127 atom coordinates gradient 14128 x y z x y z 14129 1 li -1.759694 -1.759694 -1.759694 -0.000008 0.000007 0.000007 14130 2 h -1.950274 -1.950274 1.950274 -0.000016 -0.000033 -0.000007 14131 3 h -1.950274 1.950274 -1.950274 -0.000016 -0.000007 -0.000033 14132 4 h 1.950273 -1.950274 -1.950274 0.000032 0.000007 0.000007 14133 5 li 1.759694 1.759694 -1.759695 -0.000050 0.000004 0.000006 14134 6 li 1.759695 -1.759695 1.759694 -0.000050 0.000006 0.000004 14135 7 li -1.759695 1.759695 1.759694 -0.000109 -0.000012 -0.000012 14136 8 h 1.960275 1.950275 1.950275 0.000217 0.000029 0.000029 14137 14138 atom: 8 xyz: 1(-) wall time: 1277.7 date: Mon Feb 2 20:56:17 2015 14139 14140 14141 NWChem DFT Module 14142 ----------------- 14143 14144 14145 14146 Caching 1-el integrals 14147 Time after variat. SCF: 1272.6 14148 Time prior to 1st pass: 1272.6 14149 14150 14151 Total DFT energy = -32.160096764199 14152 One electron energy = -88.957830603635 14153 Coulomb energy = 41.927984360788 14154 Exchange-Corr. energy = -8.616303048947 14155 Nuclear repulsion energy = 23.486052527595 14156 14157 Numeric. integr. density = 16.000183807736 14158 14159 Total iterative time = 12.7s 14160 14161 14162 14163 14164 DFT ENERGY GRADIENTS 14165 14166 atom coordinates gradient 14167 x y z x y z 14168 1 li -1.759694 -1.759694 -1.759694 0.000005 -0.000010 -0.000010 14169 2 h -1.950274 -1.950274 1.950274 0.000014 0.000031 0.000010 14170 3 h -1.950274 1.950274 -1.950274 0.000014 0.000010 0.000031 14171 4 h 1.950273 -1.950274 -1.950274 -0.000029 -0.000010 -0.000010 14172 5 li 1.759694 1.759694 -1.759695 0.000052 -0.000001 -0.000009 14173 6 li 1.759695 -1.759695 1.759694 0.000052 -0.000009 -0.000001 14174 7 li -1.759695 1.759695 1.759694 0.000110 0.000015 0.000015 14175 8 h 1.940275 1.950275 1.950275 -0.000217 -0.000026 -0.000026 14176 14177 atom: 8 xyz: 2(+) wall time: 1300.7 date: Mon Feb 2 20:56:40 2015 14178 14179 14180 NWChem DFT Module 14181 ----------------- 14182 14183 14184 14185 Caching 1-el integrals 14186 Time after variat. SCF: 1295.5 14187 Time prior to 1st pass: 1295.5 14188 14189 14190 Total DFT energy = -32.160096436784 14191 One electron energy = -88.943361593287 14192 Coulomb energy = 41.919685437668 14193 Exchange-Corr. energy = -8.615935022458 14194 Nuclear repulsion energy = 23.479514741293 14195 14196 Numeric. integr. density = 16.000183942501 14197 14198 Total iterative time = 12.6s 14199 14200 14201 14202 14203 DFT ENERGY GRADIENTS 14204 14205 atom coordinates gradient 14206 x y z x y z 14207 1 li -1.759694 -1.759694 -1.759694 0.000007 -0.000008 0.000007 14208 2 h -1.950274 -1.950274 1.950274 -0.000033 -0.000016 -0.000007 14209 3 h -1.950274 1.950274 -1.950274 0.000007 0.000032 0.000007 14210 4 h 1.950273 -1.950274 -1.950274 -0.000007 -0.000016 -0.000033 14211 5 li 1.759694 1.759694 -1.759695 0.000004 -0.000050 0.000006 14212 6 li 1.759695 -1.759695 1.759694 -0.000012 -0.000109 -0.000012 14213 7 li -1.759695 1.759695 1.759694 0.000006 -0.000050 0.000004 14214 8 h 1.950275 1.960275 1.950275 0.000029 0.000217 0.000029 14215 14216 atom: 8 xyz: 2(-) wall time: 1323.7 date: Mon Feb 2 20:57:03 2015 14217 14218 14219 NWChem DFT Module 14220 ----------------- 14221 14222 14223 14224 Caching 1-el integrals 14225 Time after variat. SCF: 1318.4 14226 Time prior to 1st pass: 1318.4 14227 14228 14229 Total DFT energy = -32.160096764222 14230 One electron energy = -88.957830605714 14231 Coulomb energy = 41.927984362932 14232 Exchange-Corr. energy = -8.616303049291 14233 Nuclear repulsion energy = 23.486052527852 14234 14235 Numeric. integr. density = 16.000183807738 14236 14237 Total iterative time = 12.7s 14238 14239 14240 14241 14242 DFT ENERGY GRADIENTS 14243 14244 atom coordinates gradient 14245 x y z x y z 14246 1 li -1.759694 -1.759694 -1.759694 -0.000010 0.000005 -0.000010 14247 2 h -1.950274 -1.950274 1.950274 0.000031 0.000014 0.000010 14248 3 h -1.950274 1.950274 -1.950274 -0.000010 -0.000029 -0.000010 14249 4 h 1.950273 -1.950274 -1.950274 0.000010 0.000014 0.000031 14250 5 li 1.759694 1.759694 -1.759695 -0.000001 0.000052 -0.000009 14251 6 li 1.759695 -1.759695 1.759694 0.000015 0.000110 0.000015 14252 7 li -1.759695 1.759695 1.759694 -0.000009 0.000052 -0.000001 14253 8 h 1.950275 1.940275 1.950275 -0.000026 -0.000217 -0.000026 14254 14255 atom: 8 xyz: 3(+) wall time: 1346.7 date: Mon Feb 2 20:57:26 2015 14256 14257 14258 NWChem DFT Module 14259 ----------------- 14260 14261 14262 14263 Caching 1-el integrals 14264 Time after variat. SCF: 1341.3 14265 Time prior to 1st pass: 1341.3 14266 14267 14268 Total DFT energy = -32.160096436712 14269 One electron energy = -88.943361589721 14270 Coulomb energy = 41.919685434136 14271 Exchange-Corr. energy = -8.615935021992 14272 Nuclear repulsion energy = 23.479514740865 14273 14274 Numeric. integr. density = 16.000183942494 14275 14276 Total iterative time = 12.7s 14277 14278 14279 14280 14281 DFT ENERGY GRADIENTS 14282 14283 atom coordinates gradient 14284 x y z x y z 14285 1 li -1.759694 -1.759694 -1.759694 0.000007 0.000007 -0.000008 14286 2 h -1.950274 -1.950274 1.950274 0.000007 0.000007 0.000032 14287 3 h -1.950274 1.950274 -1.950274 -0.000033 -0.000007 -0.000016 14288 4 h 1.950273 -1.950274 -1.950274 -0.000007 -0.000033 -0.000016 14289 5 li 1.759694 1.759694 -1.759695 -0.000012 -0.000012 -0.000109 14290 6 li 1.759695 -1.759695 1.759694 0.000004 0.000006 -0.000050 14291 7 li -1.759695 1.759695 1.759694 0.000006 0.000004 -0.000050 14292 8 h 1.950275 1.950275 1.960275 0.000029 0.000029 0.000217 14293 14294 atom: 8 xyz: 3(-) wall time: 1369.6 date: Mon Feb 2 20:57:49 2015 14295 14296 14297 NWChem DFT Module 14298 ----------------- 14299 14300 14301 14302 Caching 1-el integrals 14303 Time after variat. SCF: 1364.3 14304 Time prior to 1st pass: 1364.3 14305 14306 14307 Total DFT energy = -32.160096764296 14308 One electron energy = -88.957830609760 14309 Coulomb energy = 41.927984366957 14310 Exchange-Corr. energy = -8.616303049772 14311 Nuclear repulsion energy = 23.486052528279 14312 14313 Numeric. integr. density = 16.000183807745 14314 14315 Total iterative time = 12.7s 14316 14317 14318 14319 14320 DFT ENERGY GRADIENTS 14321 14322 atom coordinates gradient 14323 x y z x y z 14324 1 li -1.759694 -1.759694 -1.759694 -0.000010 -0.000010 0.000005 14325 2 h -1.950274 -1.950274 1.950274 -0.000010 -0.000010 -0.000029 14326 3 h -1.950274 1.950274 -1.950274 0.000031 0.000010 0.000014 14327 4 h 1.950273 -1.950274 -1.950274 0.000010 0.000031 0.000014 14328 5 li 1.759694 1.759694 -1.759695 0.000015 0.000015 0.000110 14329 6 li 1.759695 -1.759695 1.759694 -0.000001 -0.000009 0.000052 14330 7 li -1.759695 1.759695 1.759694 -0.000009 -0.000001 0.000052 14331 8 h 1.950275 1.950275 1.940275 -0.000026 -0.000026 -0.000217 14332 14333 14334 finite difference hessian delta = 1.000000000000000E-002 14335 14336 1 2 3 4 5 6 7 8 14337 1 0.02748579 0.00454228 0.00454227 -0.00507587 0.00025746 0.00137238 -0.00507597 0.00137230 14338 2 0.00454228 0.02748563 0.00454220 0.00025742 -0.00507589 0.00137220 -0.00072177 -0.01092917 14339 3 0.00454227 0.00454220 0.02748454 -0.00072179 -0.00072184 -0.01092929 0.00025574 0.00137215 14340 4 -0.00507587 0.00025742 -0.00072179 0.02167175 0.00277470 -0.00277510 0.00304548 0.00082866 14341 5 0.00025746 -0.00507589 -0.00072184 0.00277470 0.02167170 -0.00277509 -0.00083131 -0.00149457 14342 6 0.00137238 0.00137220 -0.01092929 -0.00277510 -0.00277509 0.02167220 0.00083168 0.00321991 14343 7 -0.00507597 -0.00072177 0.00025574 0.00304548 -0.00083131 0.00083168 0.02167275 -0.00277542 14344 8 0.00137230 -0.01092917 0.00137215 0.00082866 -0.00149457 0.00321991 -0.00277542 0.02167252 14345 9 0.00025733 -0.00072184 -0.00507602 -0.00082925 0.00321878 -0.00149398 0.00277526 -0.00277545 14346 10 -0.01092917 0.00137216 0.00137215 -0.00149498 0.00082864 0.00322035 -0.00149491 0.00322035 14347 11 -0.00072177 -0.00507595 0.00025575 -0.00083133 0.00304547 0.00083167 0.00321905 -0.00149439 14348 12 -0.00072177 0.00025735 -0.00507594 0.00321880 -0.00082928 -0.00149398 -0.00082966 0.00082994 14349 13 -0.00404728 -0.00629642 0.00052569 -0.00066408 0.00082982 -0.00082965 -0.01094505 -0.00070634 14350 14 -0.00629634 -0.00404721 0.00052566 0.00082991 -0.00066409 -0.00082973 0.00136629 -0.00506825 14351 15 -0.00050992 -0.00050993 0.00236699 -0.00082359 -0.00082359 -0.00066620 -0.00136468 -0.00026900 14352 16 -0.00404767 0.00052527 -0.00629686 -0.01094509 0.00070625 -0.00070638 -0.00066410 -0.00082967 14353 17 -0.00050979 0.00236724 -0.00050972 -0.00136387 -0.00506530 -0.00027002 -0.00082337 -0.00066635 14354 18 -0.00629689 0.00052588 -0.00404702 0.00136704 -0.00027090 -0.00506838 0.00082958 -0.00082944 14355 19 0.00235599 -0.00051787 -0.00051778 -0.00506746 -0.00136567 -0.00027262 -0.00506761 -0.00027247 14356 20 0.00052528 -0.00404769 -0.00629688 0.00070570 -0.01094572 -0.00070583 -0.00027234 -0.00506773 14357 21 0.00052588 -0.00629691 -0.00404704 -0.00027097 0.00136698 -0.00506833 0.00070518 -0.00070514 14358 22 -0.00064756 0.00083467 0.00083466 -0.00149418 -0.00321857 -0.00083012 -0.00149415 -0.00083022 14359 23 0.00083458 -0.00064756 0.00083459 -0.00321857 -0.00149419 -0.00083011 0.00082963 0.00304528 14360 24 0.00083448 0.00083450 -0.00064768 0.00083129 0.00083129 0.00304540 -0.00321841 -0.00083011 14361 14362 9 10 11 12 13 14 15 16 14363 1 0.00025733 -0.01092917 -0.00072177 -0.00072177 -0.00404728 -0.00629634 -0.00050992 -0.00404767 14364 2 -0.00072184 0.00137216 -0.00507595 0.00025735 -0.00629642 -0.00404721 -0.00050993 0.00052527 14365 3 -0.00507602 0.00137215 0.00025575 -0.00507594 0.00052569 0.00052566 0.00236699 -0.00629686 14366 4 -0.00082925 -0.00149498 -0.00083133 0.00321880 -0.00066408 0.00082991 -0.00082359 -0.01094509 14367 5 0.00321878 0.00082864 0.00304547 -0.00082928 0.00082982 -0.00066409 -0.00082359 0.00070625 14368 6 -0.00149398 0.00322035 0.00083167 -0.00149398 -0.00082965 -0.00082973 -0.00066620 -0.00070638 14369 7 0.00277526 -0.00149491 0.00321905 -0.00082966 -0.01094505 0.00136629 -0.00136468 -0.00066410 14370 8 -0.00277545 0.00322035 -0.00149439 0.00082994 -0.00070634 -0.00506825 -0.00026900 -0.00082967 14371 9 0.02167202 0.00082868 -0.00082934 0.00304543 0.00070625 -0.00027174 -0.00506537 0.00082983 14372 10 0.00082868 0.02167362 -0.00277568 -0.00277590 -0.00506829 -0.00070641 -0.00026902 -0.00506768 14373 11 -0.00082934 -0.00277568 0.02167250 0.00277539 0.00136630 -0.01094517 -0.00136470 -0.00027238 14374 12 0.00304543 -0.00277590 0.00277539 0.02167215 -0.00027173 0.00070631 -0.00506539 0.00136572 14375 13 0.00070625 -0.00506829 0.00136630 -0.00027173 0.02748634 0.00454273 -0.00454835 0.00235579 14376 14 -0.00027174 -0.00070641 -0.01094517 0.00070631 0.00454273 0.02748616 -0.00454828 -0.00051805 14377 15 -0.00506537 -0.00026902 -0.00136470 -0.00506539 -0.00454835 -0.00454828 0.02749311 0.00051797 14378 16 0.00082983 -0.00506768 -0.00027238 0.00136572 0.00235579 -0.00051805 0.00051797 0.02748631 14379 17 -0.00082336 -0.00026997 -0.00506533 -0.00136392 0.00051151 -0.00405878 0.00630875 -0.00454836 14380 18 -0.00066430 -0.00070513 0.00070515 -0.01094575 -0.00052476 0.00629816 -0.00404797 0.00454304 14381 19 -0.00136583 -0.00066428 -0.00082945 -0.00082945 -0.00404870 0.00052412 0.00629793 -0.00404873 14382 20 0.00136574 -0.00082923 -0.00066447 0.00082942 -0.00051744 0.00235637 0.00051737 0.00629822 14383 21 -0.01094573 -0.00082945 0.00082955 -0.00066439 0.00629816 -0.00052478 -0.00404795 -0.00051743 14384 22 -0.00321859 0.00304523 0.00082965 0.00082959 -0.00507554 0.00025743 0.00072414 -0.00507558 14385 23 0.00082961 -0.00083019 -0.00149419 -0.00321859 0.00025741 -0.00507554 0.00072414 -0.00137002 14386 24 -0.00149416 -0.00083010 -0.00321842 -0.00149419 -0.00137019 -0.00137017 -0.01093014 0.00025570 14387 14388 17 18 19 20 21 22 23 24 14389 1 -0.00050979 -0.00629689 0.00235599 0.00052528 0.00052588 -0.00064756 0.00083458 0.00083448 14390 2 0.00236724 0.00052588 -0.00051787 -0.00404769 -0.00629691 0.00083467 -0.00064756 0.00083450 14391 3 -0.00050972 -0.00404702 -0.00051778 -0.00629688 -0.00404704 0.00083466 0.00083459 -0.00064768 14392 4 -0.00136387 0.00136704 -0.00506746 0.00070570 -0.00027097 -0.00149418 -0.00321857 0.00083129 14393 5 -0.00506530 -0.00027090 -0.00136567 -0.01094572 0.00136698 -0.00321857 -0.00149419 0.00083129 14394 6 -0.00027002 -0.00506838 -0.00027262 -0.00070583 -0.00506833 -0.00083012 -0.00083011 0.00304540 14395 7 -0.00082337 0.00082958 -0.00506761 -0.00027234 0.00070518 -0.00149415 0.00082963 -0.00321841 14396 8 -0.00066635 -0.00082944 -0.00027247 -0.00506773 -0.00070514 -0.00083022 0.00304528 -0.00083011 14397 9 -0.00082336 -0.00066430 -0.00136583 0.00136574 -0.01094573 -0.00321859 0.00082961 -0.00149416 14398 10 -0.00026997 -0.00070513 -0.00066428 -0.00082923 -0.00082945 0.00304523 -0.00083019 -0.00083010 14399 11 -0.00506533 0.00070515 -0.00082945 -0.00066447 0.00082955 0.00082965 -0.00149419 -0.00321842 14400 12 -0.00136392 -0.01094575 -0.00082945 0.00082942 -0.00066439 0.00082959 -0.00321859 -0.00149419 14401 13 0.00051151 -0.00052476 -0.00404870 -0.00051744 0.00629816 -0.00507554 0.00025741 -0.00137019 14402 14 -0.00405878 0.00629816 0.00052412 0.00235637 -0.00052478 0.00025743 -0.00507554 -0.00137017 14403 15 0.00630875 -0.00404797 0.00629793 0.00051737 -0.00404795 0.00072414 0.00072414 -0.01093014 14404 16 -0.00454836 0.00454304 -0.00404873 0.00629822 -0.00051743 -0.00507558 -0.00137002 0.00025570 14405 17 0.02749306 -0.00454852 0.00629794 -0.00404867 0.00051747 0.00072415 -0.01093033 0.00072423 14406 18 -0.00454852 0.02748660 0.00052416 -0.00052417 0.00235640 0.00025737 -0.00137002 -0.00507568 14407 19 0.00629794 0.00052416 0.02748587 -0.00454288 -0.00454281 -0.01093035 0.00072418 0.00072423 14408 20 -0.00404867 -0.00052417 -0.00454288 0.02748685 0.00454330 -0.00137008 -0.00507561 0.00025569 14409 21 0.00051747 0.00235640 -0.00454281 0.00454330 0.02748658 -0.00137009 0.00025735 -0.00507569 14410 22 0.00072415 0.00025737 -0.01093035 -0.00137008 -0.00137009 0.02167214 0.00277298 0.00277301 14411 23 -0.01093033 -0.00137002 0.00072418 -0.00507561 0.00025735 0.00277298 0.02167214 0.00277301 14412 24 0.00072423 -0.00507568 0.00072423 0.00025569 -0.00507569 0.00277301 0.00277301 0.02167214 14413 14414 14415 finite difference derivative dipole; delta = 1.000000000000000E-002 14416 14417 14418 14419 X vector of derivative dipole (au) [debye/angstrom] 14420 d_dipole_x/<atom= 1,x> = 0.5328 [ 2.5589] 14421 d_dipole_x/<atom= 1,y> = 0.0524 [ 0.2516] 14422 d_dipole_x/<atom= 1,z> = 0.0524 [ 0.2516] 14423 d_dipole_x/<atom= 2,x> = -0.5357 [ -2.5729] 14424 d_dipole_x/<atom= 2,y> = -0.0582 [ -0.2793] 14425 d_dipole_x/<atom= 2,z> = 0.0582 [ 0.2793] 14426 d_dipole_x/<atom= 3,x> = -0.5357 [ -2.5729] 14427 d_dipole_x/<atom= 3,y> = 0.0582 [ 0.2793] 14428 d_dipole_x/<atom= 3,z> = -0.0582 [ -0.2793] 14429 d_dipole_x/<atom= 4,x> = -0.5357 [ -2.5729] 14430 d_dipole_x/<atom= 4,y> = 0.0582 [ 0.2793] 14431 d_dipole_x/<atom= 4,z> = 0.0582 [ 0.2793] 14432 d_dipole_x/<atom= 5,x> = 0.5328 [ 2.5590] 14433 d_dipole_x/<atom= 5,y> = 0.0524 [ 0.2516] 14434 d_dipole_x/<atom= 5,z> = -0.0515 [ -0.2474] 14435 d_dipole_x/<atom= 6,x> = 0.5328 [ 2.5590] 14436 d_dipole_x/<atom= 6,y> = -0.0515 [ -0.2474] 14437 d_dipole_x/<atom= 6,z> = 0.0524 [ 0.2516] 14438 d_dipole_x/<atom= 7,x> = 0.5328 [ 2.5590] 14439 d_dipole_x/<atom= 7,y> = -0.0524 [ -0.2516] 14440 d_dipole_x/<atom= 7,z> = -0.0524 [ -0.2516] 14441 d_dipole_x/<atom= 8,x> = -0.5357 [ -2.5729] 14442 d_dipole_x/<atom= 8,y> = -0.0582 [ -0.2793] 14443 d_dipole_x/<atom= 8,z> = -0.0581 [ -0.2793] 14444 14445 Y vector of derivative dipole (au) [debye/angstrom] 14446 d_dipole_y/<atom= 1,x> = 0.0524 [ 0.2516] 14447 d_dipole_y/<atom= 1,y> = 0.5328 [ 2.5589] 14448 d_dipole_y/<atom= 1,z> = 0.0524 [ 0.2516] 14449 d_dipole_y/<atom= 2,x> = -0.0582 [ -0.2793] 14450 d_dipole_y/<atom= 2,y> = -0.5357 [ -2.5729] 14451 d_dipole_y/<atom= 2,z> = 0.0582 [ 0.2793] 14452 d_dipole_y/<atom= 3,x> = 0.0582 [ 0.2793] 14453 d_dipole_y/<atom= 3,y> = -0.5357 [ -2.5729] 14454 d_dipole_y/<atom= 3,z> = 0.0582 [ 0.2793] 14455 d_dipole_y/<atom= 4,x> = 0.0582 [ 0.2793] 14456 d_dipole_y/<atom= 4,y> = -0.5357 [ -2.5729] 14457 d_dipole_y/<atom= 4,z> = -0.0582 [ -0.2793] 14458 d_dipole_y/<atom= 5,x> = 0.0524 [ 0.2516] 14459 d_dipole_y/<atom= 5,y> = 0.5328 [ 2.5590] 14460 d_dipole_y/<atom= 5,z> = -0.0515 [ -0.2474] 14461 d_dipole_y/<atom= 6,x> = -0.0524 [ -0.2516] 14462 d_dipole_y/<atom= 6,y> = 0.5333 [ 2.5615] 14463 d_dipole_y/<atom= 6,z> = -0.0524 [ -0.2516] 14464 d_dipole_y/<atom= 7,x> = -0.0524 [ -0.2516] 14465 d_dipole_y/<atom= 7,y> = 0.5328 [ 2.5590] 14466 d_dipole_y/<atom= 7,z> = 0.0524 [ 0.2516] 14467 d_dipole_y/<atom= 8,x> = -0.0582 [ -0.2793] 14468 d_dipole_y/<atom= 8,y> = -0.5357 [ -2.5729] 14469 d_dipole_y/<atom= 8,z> = -0.0582 [ -0.2793] 14470 14471 Z vector of derivative dipole (au) [debye/angstrom] 14472 d_dipole_z/<atom= 1,x> = 0.0524 [ 0.2516] 14473 d_dipole_z/<atom= 1,y> = 0.0524 [ 0.2516] 14474 d_dipole_z/<atom= 1,z> = 0.5328 [ 2.5589] 14475 d_dipole_z/<atom= 2,x> = 0.0582 [ 0.2793] 14476 d_dipole_z/<atom= 2,y> = 0.0582 [ 0.2793] 14477 d_dipole_z/<atom= 2,z> = -0.5357 [ -2.5729] 14478 d_dipole_z/<atom= 3,x> = -0.0582 [ -0.2793] 14479 d_dipole_z/<atom= 3,y> = 0.0582 [ 0.2793] 14480 d_dipole_z/<atom= 3,z> = -0.5357 [ -2.5729] 14481 d_dipole_z/<atom= 4,x> = 0.0582 [ 0.2793] 14482 d_dipole_z/<atom= 4,y> = -0.0582 [ -0.2793] 14483 d_dipole_z/<atom= 4,z> = -0.5357 [ -2.5729] 14484 d_dipole_z/<atom= 5,x> = -0.0524 [ -0.2516] 14485 d_dipole_z/<atom= 5,y> = -0.0524 [ -0.2516] 14486 d_dipole_z/<atom= 5,z> = 0.5333 [ 2.5615] 14487 d_dipole_z/<atom= 6,x> = 0.0524 [ 0.2516] 14488 d_dipole_z/<atom= 6,y> = -0.0515 [ -0.2474] 14489 d_dipole_z/<atom= 6,z> = 0.5328 [ 2.5590] 14490 d_dipole_z/<atom= 7,x> = -0.0524 [ -0.2516] 14491 d_dipole_z/<atom= 7,y> = 0.0524 [ 0.2516] 14492 d_dipole_z/<atom= 7,z> = 0.5328 [ 2.5590] 14493 d_dipole_z/<atom= 8,x> = -0.0582 [ -0.2793] 14494 d_dipole_z/<atom= 8,y> = -0.0582 [ -0.2793] 14495 d_dipole_z/<atom= 8,z> = -0.5357 [ -2.5729] 14496 14497 14498 triangle hessian written to 14499 /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.hess 14500 derivative dipole written to 14501 /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.fd_ddipol 14502 e 14503 14504 Deleting state for dft with suffix hess 14505 /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.movecs 14506 14507 14508 14509 Vibrational analysis via the FX method 14510 14511 See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross 14512 14513 Vib: Default input used 14514 14515 Nuclear Hessian passed symmetry test 14516 14517 14518 14519 ---------------------------- Atom information ---------------------------- 14520 atom # X Y Z mass 14521 -------------------------------------------------------------------------- 14522 Li 1 -1.7596944D+00 -1.7596944D+00 -1.7596944D+00 7.0160000D+00 14523 H 2 -1.9502737D+00 -1.9502739D+00 1.9502738D+00 1.0078250D+00 14524 H 3 -1.9502739D+00 1.9502736D+00 -1.9502743D+00 1.0078250D+00 14525 H 4 1.9502734D+00 -1.9502740D+00 -1.9502741D+00 1.0078250D+00 14526 Li 5 1.7596945D+00 1.7596944D+00 -1.7596951D+00 7.0160000D+00 14527 Li 6 1.7596946D+00 -1.7596952D+00 1.7596943D+00 7.0160000D+00 14528 Li 7 -1.7596953D+00 1.7596945D+00 1.7596943D+00 7.0160000D+00 14529 H 8 1.9502748D+00 1.9502749D+00 1.9502752D+00 1.0078250D+00 14530 -------------------------------------------------------------------------- 14531 14532 14533 14534 14535 ---------------------------------------------------- 14536 MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) 14537 ---------------------------------------------------- 14538 14539 14540 1 2 3 4 5 6 7 8 9 10 14541 ----- ----- ----- ----- ----- 14542 1 3.91759D+00 14543 2 6.47417D-01 3.91756D+00 14544 3 6.47416D-01 6.47406D-01 3.91741D+00 14545 4 -1.90886D+00 9.68070D-02 -2.71441D-01 2.15035D+01 14546 5 9.68202D-02 -1.90886D+00 -2.71457D-01 2.75315D+00 2.15034D+01 14547 6 5.16103D-01 5.16036D-01 -4.11012D+00 -2.75355D+00 -2.75354D+00 2.15039D+01 14548 7 -1.90889D+00 -2.71433D-01 9.61766D-02 3.02183D+00 -8.24857D-01 8.25218D-01 2.15045D+01 14549 8 5.16075D-01 -4.11008D+00 5.16017D-01 8.22225D-01 -1.48296D+00 3.19491D+00 -2.75388D+00 2.15042D+01 14550 9 9.67728D-02 -2.71460D-01 -1.90891D+00 -8.22816D-01 3.19379D+00 -1.48238D+00 2.75372D+00 -2.75390D+00 2.15038D+01 14551 10 -4.11008D+00 5.16019D-01 5.16019D-01 -1.48337D+00 8.22209D-01 3.19535D+00 -1.48330D+00 3.19535D+00 8.22250D-01 2.15053D+01 14552 11 -2.71434D-01 -1.90888D+00 9.61785D-02 -8.24873D-01 3.02183D+00 8.25209D-01 3.19406D+00 -1.48279D+00 -8.22901D-01 -2.75413D+00 14553 12 -2.71433D-01 9.67790D-02 -1.90888D+00 3.19381D+00 -8.22840D-01 -1.48238D+00 -8.23214D-01 8.23500D-01 3.02179D+00 -2.75435D+00 14554 13 -5.76864D-01 -8.97438D-01 7.49270D-02 -2.49739D-01 3.12065D-01 -3.12002D-01 -4.11605D+00 -2.65630D-01 2.65596D-01 -1.90601D+00 14555 14 -8.97426D-01 -5.76854D-01 7.49237D-02 3.12098D-01 -2.49742D-01 -3.12031D-01 5.13814D-01 -1.90599D+00 -1.02193D-01 -2.65656D-01 14556 15 -7.26798D-02 -7.26815D-02 3.37370D-01 -3.09724D-01 -3.09725D-01 -2.50534D-01 -5.13208D-01 -1.01163D-01 -1.90491D+00 -1.01168D-01 14557 16 -5.76920D-01 7.48675D-02 -8.97500D-01 -4.11606D+00 2.65595D-01 -2.65644D-01 -2.49743D-01 -3.12011D-01 3.12071D-01 -1.90578D+00 14558 17 -7.26611D-02 3.37406D-01 -7.26516D-02 -5.12903D-01 -1.90488D+00 -1.01545D-01 -3.09640D-01 -2.50589D-01 -3.09638D-01 -1.01527D-01 14559 18 -8.97504D-01 7.49546D-02 -5.76828D-01 5.14097D-01 -1.01875D-01 -1.90604D+00 3.11977D-01 -3.11925D-01 -2.49820D-01 -2.65174D-01 14560 19 3.35802D-01 -7.38126D-02 -7.38000D-02 -1.90569D+00 -5.13579D-01 -1.02523D-01 -1.90575D+00 -1.02468D-01 -5.13639D-01 -2.49813D-01 14561 20 7.48682D-02 -5.76922D-01 -8.97503D-01 2.65389D-01 -4.11630D+00 -2.65437D-01 -1.02418D-01 -1.90579D+00 5.13606D-01 -3.11843D-01 14562 21 7.49549D-02 -8.97507D-01 -5.76830D-01 -1.01903D-01 5.14074D-01 -1.90602D+00 2.65193D-01 -2.65178D-01 -4.11630D+00 -3.11927D-01 14563 22 -2.43526D-01 3.13891D-01 3.13888D-01 -1.48258D+00 -3.19358D+00 -8.23676D-01 -1.48255D+00 -8.23776D-01 -3.19360D+00 3.02159D+00 14564 23 3.13856D-01 -2.43525D-01 3.13859D-01 -3.19358D+00 -1.48259D+00 -8.23669D-01 8.23188D-01 3.02163D+00 8.23173D-01 -8.23747D-01 14565 24 3.13820D-01 3.13825D-01 -2.43568D-01 8.24836D-01 8.24840D-01 3.02175D+00 -3.19342D+00 -8.23662D-01 -1.48256D+00 -8.23653D-01 14566 14567 14568 11 12 13 14 15 16 17 18 19 20 14569 ----- ----- ----- ----- ----- 14570 11 2.15042D+01 14571 12 2.75385D+00 2.15039D+01 14572 13 5.13818D-01 -1.02188D-01 3.91766D+00 14573 14 -4.11609D+00 2.65617D-01 6.47481D-01 3.91764D+00 14574 15 -5.13216D-01 -1.90491D+00 -6.48282D-01 -6.48273D-01 3.91863D+00 14575 16 -1.02433D-01 5.13599D-01 3.35774D-01 -7.38380D-02 7.38268D-02 3.91766D+00 14576 17 -1.90489D+00 -5.12920D-01 7.29062D-02 -5.78503D-01 8.99194D-01 -6.48284D-01 3.91862D+00 14577 18 2.65184D-01 -4.11631D+00 -7.47951D-02 8.97686D-01 -5.76962D-01 6.47525D-01 -6.48307D-01 3.91770D+00 14578 19 -3.11929D-01 -3.11928D-01 -5.77067D-01 7.47029D-02 8.97652D-01 -5.77071D-01 8.97654D-01 7.47090D-02 3.91760D+00 14579 20 -2.49884D-01 3.11916D-01 -7.37519D-02 3.35857D-01 7.37411D-02 8.97694D-01 -5.77063D-01 -7.47106D-02 -6.47503D-01 3.91774D+00 14580 21 3.11964D-01 -2.49852D-01 8.97686D-01 -7.47969D-02 -5.76960D-01 -7.37497D-02 7.37551D-02 3.35860D-01 -6.47493D-01 6.47563D-01 14581 22 8.23207D-01 8.23149D-01 -1.90873D+00 9.68103D-02 2.72324D-01 -1.90875D+00 2.72327D-01 9.67897D-02 -4.11052D+00 -5.15238D-01 14582 23 -1.48259D+00 -3.19360D+00 9.68025D-02 -1.90873D+00 2.72325D-01 -5.15215D-01 -4.11051D+00 -5.15216D-01 2.72338D-01 -1.90876D+00 14583 24 -3.19344D+00 -1.48259D+00 -5.15278D-01 -5.15272D-01 -4.11044D+00 9.61588D-02 2.72358D-01 -1.90878D+00 2.72358D-01 9.61567D-02 14584 14585 14586 21 22 23 24 14587 ----- ----- ----- ----- ----- 14588 21 3.91770D+00 14589 22 -5.15244D-01 2.15039D+01 14590 23 9.67799D-02 2.75145D+00 2.15039D+01 14591 24 -1.90879D+00 2.75148D+00 2.75148D+00 2.15039D+01 14592 14593 14594 14595 ------------------------------------------------- 14596 NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES 14597 ------------------------------------------------- 14598 (Frequencies expressed in cm-1) 14599 14600 1 2 3 4 5 6 14601 14602 Frequency -5.80 -2.55 2.93 42.78 42.86 42.92 14603 14604 1 0.14721 -0.07524 -0.05678 0.00221 -0.00689 0.17616 14605 2 0.09240 0.13844 0.05407 -0.03773 -0.14508 -0.09244 14606 3 0.02383 -0.07382 0.15735 0.03492 0.15155 -0.08181 14607 4 0.14918 -0.07477 -0.05775 -0.12402 0.14238 0.00881 14608 5 0.09400 0.13986 0.05301 0.16138 0.01789 -0.09665 14609 6 0.02387 -0.07381 0.15737 0.03777 0.16375 -0.08851 14610 7 0.14831 -0.07807 -0.05608 0.12298 -0.14325 -0.00560 14611 8 0.09240 0.13843 0.05415 -0.04080 -0.15673 -0.09991 14612 9 0.02257 -0.07527 0.15861 -0.16441 -0.01092 -0.09181 14613 10 0.14714 -0.07519 -0.05686 0.00243 -0.00741 0.19037 14614 11 0.09154 0.14124 0.05358 -0.16137 -0.02095 0.09607 14615 12 0.02217 -0.07420 0.15836 0.16424 0.01400 0.09307 14616 13 0.14824 -0.07789 -0.05614 0.11364 -0.13241 -0.00493 14617 14 0.09153 0.14119 0.05356 -0.14917 -0.01952 0.08878 14618 15 0.02059 -0.07553 0.15923 -0.03508 -0.14840 0.08302 14619 16 0.14902 -0.07491 -0.05767 -0.11467 0.13154 0.00836 14620 17 0.09273 0.14247 0.05228 0.03771 0.14194 0.09182 14621 18 0.02212 -0.07419 0.15832 0.15184 0.01310 0.08606 14622 19 0.14985 -0.07751 -0.05705 -0.00325 0.00601 -0.17285 14623 20 0.09378 0.13987 0.05307 0.14915 0.01634 -0.08934 14624 21 0.02248 -0.07516 0.15855 -0.15196 -0.00990 -0.08479 14625 22 0.15005 -0.07760 -0.05700 -0.00347 0.00653 -0.18711 14626 23 0.09286 0.14263 0.05232 0.04080 0.15367 0.09936 14627 24 0.02062 -0.07559 0.15942 -0.03794 -0.16064 0.08978 14628 14629 7 8 9 10 11 12 14630 14631 Frequency 320.51 320.51 352.63 352.68 352.69 463.45 14632 14633 1 0.07311 -0.13529 -0.04993 -0.16186 -0.07757 -0.10865 14634 2 0.08050 0.13078 -0.11326 -0.00749 -0.14791 -0.10867 14635 3 -0.15343 0.00431 0.06149 -0.05156 -0.16836 -0.10865 14636 4 -0.01552 0.02845 -0.07382 0.00799 0.03151 -0.01477 14637 5 -0.01710 -0.02765 -0.05956 -0.02669 0.04732 -0.01478 14638 6 -0.03227 0.00094 0.04882 -0.00900 -0.06358 0.01470 14639 7 -0.01536 0.02853 0.07377 -0.02930 0.01432 -0.01476 14640 8 0.01693 0.02756 -0.05980 0.01842 -0.05095 0.01474 14641 9 0.03246 -0.00087 0.04873 -0.05401 0.03471 -0.01475 14642 10 0.01539 -0.02852 -0.02047 -0.07775 -0.00719 0.01465 14643 11 -0.01696 -0.02759 0.03448 0.06674 -0.02939 -0.01481 14644 12 0.03242 -0.00091 -0.00469 0.07661 -0.02476 -0.01486 14645 13 -0.07281 0.13526 0.17949 -0.04376 -0.02410 0.10875 14646 14 -0.08032 -0.13071 0.11645 0.11072 -0.09442 0.10882 14647 15 -0.15380 0.00428 -0.06755 0.04816 0.16645 -0.10921 14648 16 -0.07329 0.13503 -0.17943 0.04686 0.01773 0.10876 14649 17 0.08053 0.13095 0.11639 0.00164 0.14514 -0.10925 14650 18 0.15348 -0.00429 -0.06830 0.15731 -0.07277 0.10878 14651 19 0.07304 -0.13515 0.04988 0.16484 0.07087 -0.10905 14652 20 -0.08069 -0.13085 -0.11246 -0.11637 0.09212 0.10876 14653 21 0.15359 -0.00420 0.06167 -0.16038 0.07193 0.10872 14654 22 0.01538 -0.02848 0.02062 0.05691 0.05344 0.01523 14655 23 0.01695 0.02764 0.03489 0.02172 0.06944 0.01497 14656 24 -0.03245 0.00095 -0.00475 0.03176 0.07401 0.01505 14657 14658 13 14 15 16 17 18 14659 14660 Frequency 579.43 579.45 579.46 784.91 784.91 806.08 14661 14662 1 0.03310 -0.00597 -0.06330 0.01004 0.00712 0.04171 14663 2 0.03788 0.01494 0.05895 0.00112 -0.01226 0.03652 14664 3 -0.07096 -0.00898 0.00429 -0.01111 0.00510 -0.03476 14665 4 0.18307 0.41918 0.05619 0.33022 0.23461 -0.39688 14666 5 0.27332 -0.36143 -0.08391 0.03767 -0.40334 -0.37201 14667 6 0.45647 0.05775 -0.02774 0.36824 -0.16894 0.24081 14668 7 -0.18309 -0.41918 -0.05615 0.33021 0.23431 -0.24380 14669 8 -0.24356 -0.09612 -0.37928 -0.03766 0.40396 -0.25424 14670 9 -0.06051 0.32299 -0.32306 -0.36895 0.16890 0.12367 14671 10 -0.21278 0.03840 0.40699 -0.33090 -0.23474 -0.29038 14672 11 -0.27334 0.36144 0.08394 0.03798 -0.40326 -0.20764 14673 12 0.06048 -0.32299 0.32311 -0.36861 0.16932 0.13494 14674 13 0.02839 0.06513 0.00869 -0.00994 -0.00710 0.03493 14675 14 0.04242 -0.05617 -0.01296 -0.00113 0.01219 0.02973 14676 15 0.07094 0.00897 -0.00434 -0.01112 0.00511 -0.00240 14677 16 -0.02836 -0.06513 -0.00870 -0.00999 -0.00708 0.05725 14678 17 -0.03786 -0.01494 -0.05896 0.00117 -0.01228 0.04668 14679 18 -0.00941 0.05020 -0.05011 0.01121 -0.00513 -0.01935 14680 19 -0.03308 0.00597 0.06324 0.01009 0.00712 0.05026 14681 20 -0.04239 0.05618 0.01303 -0.00117 0.01219 0.05369 14682 21 0.00938 -0.05021 0.05013 0.01122 -0.00514 -0.01771 14683 22 0.21273 -0.03840 -0.40685 -0.33101 -0.23462 -0.34994 14684 23 0.24348 0.09612 0.37915 -0.03801 0.40384 -0.32506 14685 24 -0.45628 -0.05773 0.02774 0.36805 -0.16892 0.01706 14686 14687 19 20 21 22 23 24 14688 14689 Frequency 806.13 806.14 840.16 840.17 840.23 977.58 14690 14691 1 0.02092 -0.04794 -0.02884 -0.00054 -0.01001 0.00572 14692 2 -0.02400 0.05067 -0.02866 -0.00309 -0.01004 0.00572 14693 3 0.05269 0.02218 -0.02798 -0.00172 -0.01215 0.00573 14694 4 -0.12690 0.20821 0.16830 0.33774 -0.31503 -0.28719 14695 5 0.08901 -0.26580 0.21252 -0.29985 -0.32644 -0.28717 14696 6 -0.36709 -0.15450 0.36255 0.01922 0.33193 0.28705 14697 7 -0.29152 0.26959 -0.08826 -0.17298 0.45159 -0.28721 14698 8 0.16611 -0.35232 0.44747 0.18837 0.07774 0.28719 14699 9 -0.44352 -0.06725 0.12754 -0.46910 -0.07206 -0.28727 14700 10 -0.14587 0.33265 0.46948 -0.12741 0.07216 0.28727 14701 11 0.02118 -0.41646 -0.11014 0.14305 0.45718 -0.28721 14702 12 -0.34667 -0.27935 0.06146 0.48463 -0.05504 -0.28728 14703 13 0.04210 -0.03875 0.00121 0.00190 -0.03042 -0.00559 14704 14 -0.00290 0.06001 0.00139 -0.00065 -0.03046 -0.00559 14705 15 0.06091 0.02762 0.00073 -0.00050 0.03036 0.00561 14706 16 0.01810 -0.02981 -0.01259 -0.02558 0.01084 -0.00559 14707 17 0.00810 0.04723 0.01385 0.02561 -0.00877 0.00560 14708 18 0.04986 0.04041 -0.01173 -0.02678 0.00870 -0.00558 14709 19 0.03904 -0.02061 0.01722 -0.02316 -0.00967 0.00561 14710 20 -0.01281 0.03806 -0.01597 0.02319 0.01172 -0.00559 14711 21 0.06396 0.00950 -0.01529 0.02455 0.00961 -0.00558 14712 22 -0.27148 0.14405 -0.38936 0.29261 0.06458 0.28709 14713 23 -0.05617 -0.32897 -0.34522 -0.34544 0.05313 0.28709 14714 24 -0.42487 -0.19250 -0.17344 -0.00375 -0.45931 0.28700 14715 14716 14717 14718 ---------------------------------------------------------------------------- 14719 Normal Eigenvalue || Derivative Dipole Moments (debye/angs) 14720 Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] 14721 ------ ---------- || ------------------ ------------------ ----------------- 14722 1 -5.801 || -0.009 -0.006 -0.001 14723 2 -2.546 || 0.005 -0.008 0.005 14724 3 2.928 || 0.004 -0.002 -0.009 14725 4 42.779 || 0.000 -0.000 0.000 14726 5 42.860 || 0.000 -0.001 0.001 14727 6 42.925 || 0.001 0.000 0.000 14728 7 320.509 || 0.000 0.000 -0.001 14729 8 320.511 || 0.000 0.001 0.000 14730 9 352.629 || -0.001 0.337 -0.595 14731 10 352.682 || 0.284 -0.541 -0.306 14732 11 352.688 || -0.620 -0.245 -0.136 14733 12 463.453 || -0.002 -0.002 -0.002 14734 13 579.432 || 0.000 0.001 -0.000 14735 14 579.446 || -0.000 -0.000 -0.000 14736 15 579.459 || -0.001 0.000 -0.001 14737 16 784.906 || 0.005 0.000 0.004 14738 17 784.908 || 0.001 -0.004 -0.001 14739 18 806.082 || 3.882 3.512 -1.564 14740 19 806.129 || -2.533 0.666 -4.794 14741 20 806.138 || 2.891 -4.131 -2.102 14742 21 840.157 || -0.221 -0.282 -0.519 14743 22 840.172 || -0.451 0.428 -0.043 14744 23 840.226 || 0.374 0.358 -0.345 14745 24 977.584 || 0.001 0.001 0.002 14746 ---------------------------------------------------------------------------- 14747 14748 14749 14750 14751 14752 ---------------------------------------------------------------------------- 14753 Normal Eigenvalue || Infra Red Intensities 14754 Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] 14755 ------ ---------- || -------------- ----------------- ---------- ----------- 14756 1 -5.801 || 0.000005 0.000 0.005 0.000 14757 2 -2.546 || 0.000005 0.000 0.005 0.000 14758 3 2.928 || 0.000005 0.000 0.005 0.000 14759 4 42.779 || 0.000000 0.000 0.000 0.000 14760 5 42.860 || 0.000000 0.000 0.000 0.000 14761 6 42.925 || 0.000000 0.000 0.000 0.000 14762 7 320.509 || 0.000000 0.000 0.000 0.000 14763 8 320.511 || 0.000000 0.000 0.000 0.000 14764 9 352.629 || 0.020267 0.468 19.757 1.218 14765 10 352.682 || 0.020271 0.468 19.761 1.219 14766 11 352.688 || 0.020092 0.464 19.586 1.208 14767 12 463.453 || 0.000001 0.000 0.001 0.000 14768 13 579.432 || 0.000000 0.000 0.000 0.000 14769 14 579.446 || 0.000000 0.000 0.000 0.000 14770 15 579.459 || 0.000000 0.000 0.000 0.000 14771 16 784.906 || 0.000002 0.000 0.001 0.000 14772 17 784.908 || 0.000001 0.000 0.001 0.000 14773 18 806.082 || 1.293544 29.843 1261.011 77.768 14774 19 806.129 || 1.293489 29.842 1260.957 77.764 14775 20 806.138 || 1.293535 29.843 1261.002 77.767 14776 21 840.157 || 0.017214 0.397 16.781 1.035 14777 22 840.172 || 0.016841 0.389 16.417 1.012 14778 23 840.226 || 0.016753 0.386 16.331 1.007 14779 24 977.584 || 0.000000 0.000 0.000 0.000 14780 ---------------------------------------------------------------------------- 14781 14782 14783 14784 14785 14786 Vibrational analysis via the FX method 14787 --- with translations and rotations projected out --- 14788 --- via the Eckart algorithm --- 14789 Projected Nuclear Hessian trans-rot subspace norm:2.7143D-35 14790 (should be close to zero!) 14791 14792 -------------------------------------------------------- 14793 MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) 14794 -------------------------------------------------------- 14795 14796 14797 1 2 3 4 5 6 7 8 9 10 14798 ----- ----- ----- ----- ----- 14799 1 3.91542D+00 14800 2 6.47915D-01 3.91549D+00 14801 3 6.47978D-01 6.47987D-01 3.91537D+00 14802 4 -1.90909D+00 1.03235D-01 -2.76196D-01 2.14551D+01 14803 5 1.03043D-01 -1.90932D+00 -2.76431D-01 2.78568D+00 2.14553D+01 14804 6 5.21208D-01 5.21116D-01 -4.12246D+00 -2.78126D+00 -2.78157D+00 2.14483D+01 14805 7 -1.90918D+00 -2.75992D-01 1.02585D-01 3.08128D+00 -8.49037D-01 8.53301D-01 2.14559D+01 14806 8 5.21321D-01 -4.12264D+00 5.21301D-01 8.51363D-01 -1.48052D+00 3.22052D+00 -2.78080D+00 2.14475D+01 14807 9 1.03057D-01 -2.76276D-01 -1.90928D+00 -8.47989D-01 3.22207D+00 -1.47985D+00 2.78620D+00 -2.78153D+00 2.14551D+01 14808 10 -4.12296D+00 5.21025D-01 5.21107D-01 -1.48166D+00 8.50574D-01 3.22068D+00 -1.48196D+00 3.22130D+00 8.50761D-01 2.14480D+01 14809 11 -2.76580D-01 -1.90974D+00 1.02289D-01 -8.48683D-01 3.08116D+00 8.53603D-01 3.22363D+00 -1.48085D+00 -8.47539D-01 -2.78105D+00 14810 12 -2.76559D-01 1.02589D-01 -1.90951D+00 3.22275D+00 -8.48239D-01 -1.47996D+00 -8.47699D-01 8.51494D-01 3.08178D+00 -2.78170D+00 14811 13 -5.76844D-01 -8.98083D-01 7.58922D-02 -2.36848D-01 3.07272D-01 -3.06067D-01 -4.12638D+00 -2.72242D-01 2.72398D-01 -1.90503D+00 14812 14 -8.98223D-01 -5.77173D-01 7.57322D-02 3.06912D-01 -2.36820D-01 -3.06124D-01 5.19780D-01 -1.90523D+00 -1.06767D-01 -2.72001D-01 14813 15 -7.39958D-02 -7.39283D-02 3.37408D-01 -3.05517D-01 -3.05746D-01 -2.40517D-01 -5.19244D-01 -1.09061D-01 -1.90509D+00 -1.09053D-01 14814 16 -5.77004D-01 7.56768D-02 -8.98064D-01 -4.12639D+00 2.72453D-01 -2.72119D-01 -2.36867D-01 -3.06127D-01 3.06892D-01 -1.90502D+00 14815 17 -7.38347D-02 3.37608D-01 -7.39841D-02 -5.18678D-01 -1.90496D+00 -1.09654D-01 -3.04928D-01 -2.39879D-01 -3.05352D-01 -1.08910D-01 14816 18 -8.98247D-01 7.56634D-02 -5.77182D-01 5.20003D-01 -1.06356D-01 -1.90540D+00 3.06973D-01 -3.06139D-01 -2.37313D-01 -2.71570D-01 14817 19 3.36549D-01 -7.45724D-02 -7.45665D-02 -1.90506D+00 -5.19233D-01 -1.09711D-01 -1.90514D+00 -1.09468D-01 -5.19373D-01 -2.38938D-01 14818 20 7.56555D-02 -5.77211D-01 -8.98078D-01 2.71825D-01 -4.12656D+00 -2.71841D-01 -1.07221D-01 -1.90512D+00 5.20270D-01 -3.06016D-01 14819 21 7.57613D-02 -8.98110D-01 -5.77106D-01 -1.07009D-01 5.20325D-01 -1.90537D+00 2.71636D-01 -2.71642D-01 -4.12657D+00 -3.06069D-01 14820 22 -2.33054D-01 3.08880D-01 3.08851D-01 -1.47897D+00 -3.21870D+00 -8.52908D-01 -1.47900D+00 -8.52509D-01 -3.21897D+00 3.07713D+00 14821 23 3.07843D-01 -2.34179D-01 3.08087D-01 -3.21921D+00 -1.47938D+00 -8.53237D-01 8.50427D-01 3.07770D+00 8.50597D-01 -8.53090D-01 14822 24 3.07963D-01 3.07938D-01 -2.34012D-01 8.51669D-01 8.51556D-01 3.07766D+00 -3.21910D+00 -8.53705D-01 -1.47899D+00 -8.52851D-01 14823 14824 14825 11 12 13 14 15 16 17 18 19 20 14826 ----- ----- ----- ----- ----- 14827 11 2.14547D+01 14828 12 2.78559D+00 2.14548D+01 14829 13 5.20978D-01 -1.06052D-01 3.91622D+00 14830 14 -4.12575D+00 2.72821D-01 6.48495D-01 3.91682D+00 14831 15 -5.19967D-01 -1.90560D+00 -6.49128D-01 -6.49325D-01 3.91598D+00 14832 16 -1.06825D-01 5.20684D-01 3.37580D-01 -7.43652D-02 7.43518D-02 3.91620D+00 14833 17 -1.90487D+00 -5.19768D-01 7.37191D-02 -5.78674D-01 8.98544D-01 -6.49148D-01 3.91624D+00 14834 18 2.72090D-01 -4.12616D+00 -7.49759D-02 8.98804D-01 -5.77659D-01 6.48580D-01 -6.49373D-01 3.91665D+00 14835 19 -3.06565D-01 -3.06699D-01 -5.77558D-01 7.50388D-02 8.97664D-01 -5.77465D-01 8.97668D-01 7.51821D-02 3.91567D+00 14836 20 -2.36914D-01 3.07470D-01 -7.42233D-02 3.37743D-01 7.43434D-02 8.98400D-01 -5.77550D-01 -7.47686D-02 -6.48643D-01 3.91631D+00 14837 21 3.07545D-01 -2.36780D-01 8.98395D-01 -7.49798D-02 -5.77476D-01 -7.43375D-02 7.43006D-02 3.37544D-01 -6.48623D-01 6.48703D-01 14838 22 8.51987D-01 8.51563D-01 -1.90942D+00 1.02433D-01 2.77120D-01 -1.90915D+00 2.77110D-01 1.02790D-01 -4.12272D+00 -5.21343D-01 14839 23 -1.47950D+00 -3.21921D+00 1.03855D-01 -1.90805D+00 2.76121D-01 -5.20604D-01 -4.12327D+00 -5.20073D-01 2.76992D-01 -1.90880D+00 14840 24 -3.21897D+00 -1.47911D+00 -5.20378D-01 -5.20158D-01 -4.12345D+00 1.02762D-01 2.76507D-01 -1.90869D+00 2.77071D-01 1.03190D-01 14841 14842 14843 21 22 23 24 14844 ----- ----- ----- ----- ----- 14845 21 3.91631D+00 14846 22 -5.21330D-01 2.14486D+01 14847 23 1.03618D-01 2.77839D+00 2.14488D+01 14848 24 -1.90863D+00 2.77856D+00 2.77924D+00 2.14494D+01 14849 14850 center of mass 14851 -------------- 14852 x = -0.00000012 y = -0.00000014 z = -0.00000018 14853 14854 moments of inertia (a.u.) 14855 ------------------ 14856 204.468412095625 0.000020344812 0.000012478008 14857 0.000020344812 204.468417952670 0.000011813219 14858 0.000012478008 0.000011813219 204.468424390851 14859 14860 Rotational Constants 14861 -------------------- 14862 A= 0.294423 cm-1 ( 0.423599 K) 14863 B= 0.294423 cm-1 ( 0.423599 K) 14864 C= 0.294423 cm-1 ( 0.423599 K) 14865 14866 14867 Temperature = 298.15K 14868 frequency scaling parameter = 1.0000 14869 14870 Zero-Point correction to Energy = 16.256 kcal/mol ( 0.025906 au) 14871 Thermal correction to Energy = 20.089 kcal/mol ( 0.032013 au) 14872 Thermal correction to Enthalpy = 20.681 kcal/mol ( 0.032957 au) 14873 14874 Total Entropy = 69.955 cal/mol-K 14875 - Translational = 36.314 cal/mol-K (mol. weight = 32.0953) 14876 - Rotational = 23.651 cal/mol-K (symmetry # = 1) 14877 - Vibrational = 9.989 cal/mol-K 14878 14879 Cv (constant volume heat capacity) = 23.947 cal/mol-K 14880 - Translational = 2.979 cal/mol-K 14881 - Rotational = 2.979 cal/mol-K 14882 - Vibrational = 17.988 cal/mol-K 14883 14884 14885 14886 ------------------------------------------------- 14887 NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES 14888 ------------------------------------------------- 14889 (Projected Frequencies expressed in cm-1) 14890 14891 1 2 3 4 5 6 14892 14893 P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 14894 14895 1 -0.06472 -0.22161 0.07496 -0.03333 0.03692 0.00722 14896 2 0.08823 -0.00010 -0.19003 -0.12889 0.01813 -0.02469 14897 3 -0.05268 0.04606 0.02055 0.03750 -0.21669 -0.08814 14898 4 -0.02535 -0.08184 0.14523 -0.06653 -0.00989 -0.18817 14899 5 -0.11988 0.02809 -0.21819 0.00547 -0.03538 -0.06568 14900 6 -0.06134 0.05469 0.02272 0.04269 -0.22184 -0.10028 14901 7 0.03393 -0.20198 -0.12830 0.09093 0.03705 -0.01771 14902 8 0.10437 -0.00010 -0.19939 -0.12915 0.02076 -0.02448 14903 9 0.16291 0.02650 0.04151 -0.09193 -0.16570 -0.05908 14904 10 -0.07219 -0.23024 0.08216 -0.03826 0.03945 0.01915 14905 11 -0.00175 -0.02837 0.01107 -0.25834 0.02317 0.01238 14906 12 -0.10818 -0.09372 -0.04035 0.07096 -0.17250 0.10703 14907 13 0.03104 -0.19611 -0.11493 0.08324 0.03475 -0.02604 14908 14 -0.00752 -0.02561 -0.00013 -0.24545 0.02030 0.00857 14909 15 0.10740 -0.11328 -0.01939 -0.05846 -0.12151 0.13609 14910 16 -0.02246 -0.08771 0.13186 -0.05884 -0.00760 -0.17984 14911 17 -0.20986 -0.00018 -0.01709 -0.12398 -0.03035 -0.02861 14912 18 -0.09494 -0.08785 -0.03635 0.06300 -0.17216 0.09892 14913 19 0.07330 -0.06220 -0.05803 0.05773 -0.00977 -0.21309 14914 20 -0.11411 0.02533 -0.20699 -0.00742 -0.03252 -0.06186 14915 21 0.14966 0.02063 0.03751 -0.08397 -0.16603 -0.05096 14916 22 0.08077 -0.05357 -0.06523 0.06266 -0.01230 -0.22502 14917 23 -0.22600 -0.00018 -0.00773 -0.12372 -0.03298 -0.02882 14918 24 0.11607 -0.12191 -0.02155 -0.06366 -0.11635 0.14823 14919 14920 7 8 9 10 11 12 14921 14922 P.Frequency 320.51 320.51 352.63 352.68 352.68 463.45 14923 14924 1 0.07329 -0.13515 -0.05010 -0.17026 0.05664 -0.10857 14925 2 0.08031 0.13084 -0.11632 -0.10659 -0.09941 -0.10864 14926 3 -0.15339 0.00407 0.05837 -0.15405 -0.08759 -0.10859 14927 4 -0.01556 0.02844 -0.07322 0.02812 0.01886 -0.01478 14928 5 -0.01706 -0.02769 -0.05829 0.01382 0.05394 -0.01477 14929 6 -0.03227 0.00088 0.04752 -0.05078 -0.04083 0.01472 14930 7 -0.01540 0.02852 0.07433 -0.01195 0.02897 -0.01477 14931 8 0.01690 0.02757 -0.06100 -0.02135 -0.04828 0.01480 14932 9 0.03247 -0.00084 0.04994 -0.01555 0.06132 -0.01468 14933 10 0.01543 -0.02849 -0.01994 -0.06106 0.04887 0.01449 14934 11 -0.01692 -0.02762 0.03324 0.02771 -0.06808 -0.01489 14935 12 0.03243 -0.00086 -0.00591 0.03837 -0.07068 -0.01498 14936 13 -0.07303 0.13519 0.17929 -0.04981 0.00889 0.10879 14937 14 -0.08015 -0.13085 0.11344 0.01399 -0.14723 0.10893 14938 15 -0.15379 0.00404 -0.06443 0.15026 0.08864 -0.10909 14939 16 -0.07348 0.13497 -0.17941 0.04756 -0.01565 0.10880 14940 17 0.08035 0.13104 0.11948 0.10037 0.10134 -0.10911 14941 18 0.15352 -0.00408 -0.07122 0.06415 -0.15975 0.10892 14942 19 0.07323 -0.13501 0.04987 0.16777 -0.06361 -0.10906 14943 20 -0.08049 -0.13102 -0.10943 -0.01977 0.14932 0.10882 14944 21 0.15363 -0.00403 0.06463 -0.06698 0.16135 0.10876 14945 22 0.01541 -0.02844 0.02125 0.07790 -0.00105 0.01536 14946 23 0.01690 0.02764 0.03614 0.06335 0.03449 0.01484 14947 24 -0.03244 0.00089 -0.00345 0.07406 0.03170 0.01497 14948 14949 13 14 15 16 17 18 14950 14951 P.Frequency 575.85 575.88 575.90 784.91 784.91 806.22 14952 14953 1 0.01672 -0.06909 -0.01763 0.01009 0.00710 0.06460 14954 2 0.05314 0.04718 0.01720 0.00110 -0.01229 -0.03308 14955 3 -0.06984 0.02169 0.00039 -0.01114 0.00515 -0.02378 14956 4 0.22837 -0.04558 0.39571 0.33074 0.23361 -0.38357 14957 5 0.20984 -0.09089 -0.39814 0.03641 -0.40330 0.08613 14958 6 0.43859 -0.13658 -0.00245 0.36807 -0.17012 0.16491 14959 7 -0.22840 0.04583 -0.39567 0.33078 0.23327 -0.40370 14960 8 -0.33356 -0.29669 -0.10816 -0.03661 0.40425 0.22943 14961 9 -0.10490 -0.34223 0.28754 -0.36820 0.16983 0.02133 14962 10 -0.10494 0.43328 0.11060 -0.33174 -0.23388 -0.44866 14963 11 -0.21000 0.09085 0.39815 0.03677 -0.40322 0.27620 14964 12 0.10505 0.34223 -0.28756 -0.36788 0.17027 0.23162 14965 13 0.03631 -0.00724 0.06301 -0.00995 -0.00706 0.05799 14966 14 0.03340 -0.01435 -0.06336 -0.00109 0.01217 -0.03980 14967 15 0.06981 -0.02180 -0.00040 -0.01114 0.00516 -0.01251 14968 16 -0.03630 0.00732 -0.06300 -0.00998 -0.00704 0.05506 14969 17 -0.05312 -0.04728 -0.01722 0.00115 -0.01231 -0.01890 14970 18 -0.01670 -0.05436 0.04579 0.01115 -0.00515 -0.03343 14971 19 -0.01672 0.06893 0.01761 0.01013 0.00710 0.04828 14972 20 -0.03337 0.01447 0.06338 -0.00111 0.01217 -0.01213 14973 21 0.01668 0.05449 -0.04577 0.01117 -0.00515 -0.00282 14974 22 0.10493 -0.43300 -0.11057 -0.33176 -0.23374 -0.33684 14975 23 0.33337 0.29655 0.10815 -0.03691 0.40405 0.13166 14976 24 -0.43834 0.13652 0.00242 0.36777 -0.17006 0.08714 14977 14978 19 20 21 22 23 24 14979 14980 P.Frequency 806.25 806.37 840.14 840.16 840.21 977.58 14981 14982 1 -0.00856 -0.01505 -0.02830 -0.00013 -0.01151 0.00572 14983 2 -0.05574 -0.01657 -0.02807 -0.00266 -0.01173 0.00572 14984 3 0.05039 -0.03700 -0.02729 -0.00112 -0.01370 0.00574 14985 4 0.18811 0.18543 0.17846 0.36369 -0.27862 -0.28753 14986 5 0.41515 0.19288 0.23394 -0.27041 -0.33740 -0.28748 14987 6 -0.34965 0.25855 0.34484 -0.00231 0.35106 0.28675 14988 7 -0.03959 0.22910 -0.10822 -0.20910 0.43163 -0.28755 14989 8 0.38726 0.11632 0.43986 0.18748 0.11535 0.28686 14990 9 -0.32318 0.33436 0.13885 -0.46035 -0.10147 -0.28755 14991 10 0.05979 0.10576 0.46743 -0.12661 0.08642 0.28692 14992 11 0.28875 0.23947 -0.13569 0.10534 0.46055 -0.28750 14993 12 -0.22178 0.33723 0.05588 0.48823 -0.01377 -0.28755 14994 13 0.00591 -0.03302 0.00272 0.00430 -0.03009 -0.00558 14995 14 -0.04132 -0.03454 0.00294 0.00175 -0.03030 -0.00558 14996 15 0.02780 -0.05959 -0.00083 -0.00288 0.03020 0.00562 14997 16 -0.02729 -0.02666 -0.01271 -0.02653 0.00814 -0.00558 14998 17 -0.04524 -0.04551 0.01382 0.02638 -0.00602 0.00561 14999 18 0.03173 -0.04859 -0.01171 -0.02753 0.00595 -0.00557 15000 19 -0.01279 -0.04446 0.01805 -0.02212 -0.01055 0.00563 15001 20 -0.05977 -0.02773 -0.01694 0.02198 0.01265 -0.00558 15002 21 0.04650 -0.04814 -0.01617 0.02352 0.01067 -0.00557 15003 22 0.08923 0.30947 -0.39678 0.28162 0.06692 0.28676 15004 23 0.31556 0.31699 -0.34139 -0.35274 0.00803 0.28683 15005 24 -0.19431 0.41568 -0.14973 0.03014 -0.46631 0.28675 15006 15007 15008 15009 ---------------------------------------------------------------------------- 15010 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) 15011 Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] 15012 ------ ---------- || ------------------ ------------------ ----------------- 15013 1 -0.000 || -0.001 0.003 -0.002 15014 2 -0.000 || -0.007 0.000 -0.002 15015 3 0.000 || 0.001 -0.006 0.000 15016 4 0.000 || 0.001 -0.007 0.000 15017 5 0.000 || 0.001 0.000 -0.009 15018 6 0.000 || 0.006 0.002 -0.001 15019 7 320.509 || 0.000 0.000 -0.001 15020 8 320.511 || 0.000 0.001 0.000 15021 9 352.629 || -0.016 0.337 -0.595 15022 10 352.679 || -0.223 -0.564 -0.311 15023 11 352.683 || -0.645 0.189 0.125 15024 12 463.453 || -0.002 -0.001 -0.001 15025 13 575.853 || 0.000 0.001 -0.001 15026 14 575.880 || -0.002 0.000 -0.000 15027 15 575.901 || -0.000 -0.000 0.000 15028 16 784.906 || 0.006 0.001 0.001 15029 17 784.908 || 0.002 -0.005 0.000 15030 18 806.221 || 4.764 -2.192 -1.530 15031 19 806.255 || -0.901 -4.261 3.298 15032 20 806.365 || -2.515 -2.624 -4.078 15033 21 840.145 || -0.195 -0.271 -0.534 15034 22 840.165 || -0.423 0.450 -0.076 15035 23 840.213 || 0.420 0.337 -0.311 15036 24 977.584 || 0.004 0.004 0.005 15037 ---------------------------------------------------------------------------- 15038 15039 15040 15041 15042 15043 ---------------------------------------------------------------------------- 15044 Normal Eigenvalue || Projected Infra Red Intensities 15045 Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] 15046 ------ ---------- || -------------- ----------------- ---------- ----------- 15047 1 -0.000 || 0.000001 0.000 0.001 0.000 15048 2 -0.000 || 0.000003 0.000 0.002 0.000 15049 3 0.000 || 0.000001 0.000 0.001 0.000 15050 4 0.000 || 0.000002 0.000 0.002 0.000 15051 5 0.000 || 0.000004 0.000 0.004 0.000 15052 6 0.000 || 0.000002 0.000 0.002 0.000 15053 7 320.509 || 0.000000 0.000 0.000 0.000 15054 8 320.511 || 0.000000 0.000 0.000 0.000 15055 9 352.629 || 0.020262 0.467 19.753 1.218 15056 10 352.679 || 0.020119 0.464 19.613 1.210 15057 11 352.683 || 0.020264 0.468 19.755 1.218 15058 12 463.453 || 0.000000 0.000 0.000 0.000 15059 13 575.853 || 0.000000 0.000 0.000 0.000 15060 14 575.880 || 0.000000 0.000 0.000 0.000 15061 15 575.901 || 0.000000 0.000 0.000 0.000 15062 16 784.906 || 0.000002 0.000 0.002 0.000 15063 17 784.908 || 0.000002 0.000 0.002 0.000 15064 18 806.221 || 1.293495 29.842 1260.963 77.765 15065 19 806.255 || 1.293705 29.847 1261.168 77.777 15066 20 806.365 || 1.293403 29.840 1260.873 77.759 15067 21 840.145 || 0.017228 0.397 16.794 1.036 15068 22 840.165 || 0.016798 0.388 16.375 1.010 15069 23 840.213 || 0.016731 0.386 16.310 1.006 15070 24 977.584 || 0.000002 0.000 0.002 0.000 15071 ---------------------------------------------------------------------------- 15072 15073 15074 15075 vib:animation F 15076 15077 Task times cpu: 1101.1s wall: 1104.5s 15078 15079 15080 NWChem Input Module 15081 ------------------- 15082 15083 15084 Summary of allocated global arrays 15085----------------------------------- 15086 No active global arrays 15087 15088 15089 15090 GA Statistics for process 0 15091 ------------------------------ 15092 15093 create destroy get put acc scatter gather read&inc 15094calls: 6434 6434 1.88e+06 6.78e+04 5.53e+05 0 0 5.01e+04 15095number of processes/call 1.08e+00 1.58e+00 1.02e+00 0.00e+00 0.00e+00 15096bytes total: 9.37e+09 3.66e+08 2.70e+09 0.00e+00 0.00e+00 4.01e+05 15097bytes remote: 6.30e+09 1.14e+08 1.82e+09 0.00e+00 0.00e+00 0.00e+00 15098Max memory consumed for GA by this process: 2387456 bytes 15099 15100MA_summarize_allocated_blocks: starting scan ... 15101MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 15102MA usage statistics: 15103 15104 allocation statistics: 15105 heap stack 15106 ---- ----- 15107 current number of blocks 0 0 15108 maximum number of blocks 24 54 15109 current total bytes 0 0 15110 maximum total bytes 1797624 33547048 15111 maximum total K-bytes 1798 33548 15112 maximum total M-bytes 2 34 15113 15114 15115 CITATION 15116 -------- 15117 Please cite the following reference when publishing 15118 results obtained with NWChem: 15119 15120 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 15121 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 15122 E. Apra, T.L. Windus, W.A. de Jong 15123 "NWChem: a comprehensive and scalable open-source 15124 solution for large scale molecular simulations" 15125 Comput. Phys. Commun. 181, 1477 (2010) 15126 doi:10.1016/j.cpc.2010.04.018 15127 15128 AUTHORS 15129 ------- 15130 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 15131 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 15132 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 15133 S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, 15134 F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, 15135 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 15136 P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, 15137 D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, 15138 A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, 15139 A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, 15140 H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, 15141 K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, 15142 H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, 15143 A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 15144 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 15145 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 15146 A. T. Wong, Z. Zhang. 15147 15148 Total times cpu: 1387.2s wall: 1392.7s 15149