/usr/share/nwchem/libraries/6-31gs is in nwchem-data 6.3+r1-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 | # 6-31G* EMSL Basis Set Exchange Library 2/17/10 4:57 PM
# Elements References
# -------- ----------
# H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
# Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
# Pople, J. Chem. Phys. 62, 2921 (1975).
# Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
# D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
# K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
# 109, 1223 (1998)
# Note: He and Ne are unpublished basis sets taken from the Gaussian
# program
#
# Elements References
# -------- ----------
# Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
# Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
# DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
# K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
# 109, 1223 (1998)
#
# Note: He and Ne are unpublished basis sets taken from Gaussian.
#
basis "H_6-31G*" CARTESIAN
H S
18.731137000 0.03349460
2.825393700 0.23472695
0.640121700 0.81375733
H S
0.161277800 1.00000000
end
basis "He_6-31G*" CARTESIAN
He S
38.421634000 0.02376600
5.778030000 0.15467900
1.241774000 0.46963000
He S
0.297964000 1.00000000
end
basis "Li_6-31G*" CARTESIAN
Li S
642.4189200 0.0021426
96.7985150 0.0162089
22.0911210 0.0773156
6.2010703 0.2457860
1.9351177 0.4701890
0.6367358 0.3454708
Li SP
2.3249184 -0.0350917 0.0089415
0.6324306 -0.1912328 0.1410095
0.0790534 1.0839878 0.9453637
Li SP
0.0359620 1.0000000 1.0000000
Li D
0.2000000 1.0000000
end
basis "Be_6-31G*" CARTESIAN
Be S
1264.5857000 0.0019448
189.9368100 0.0148351
43.1590890 0.0720906
12.0986630 0.2371542
3.8063232 0.4691987
1.2728903 0.3565202
Be SP
3.1964631 -0.1126487 0.0559802
0.7478133 -0.2295064 0.2615506
0.2199663 1.1869167 0.7939723
Be SP
0.0823099 1.0000000 1.0000000
Be D
0.4000000 1.0000000
end
basis "B_6-31G*" CARTESIAN
B S
2068.8823000 0.0018663
310.6495700 0.0142515
70.6830330 0.0695516
19.8610800 0.2325729
6.2993048 0.4670787
2.1270270 0.3634314
B SP
4.7279710 -0.1303938 0.0745976
1.1903377 -0.1307889 0.3078467
0.3594117 1.1309444 0.7434568
B SP
0.1267512 1.0000000 1.0000000
B D
0.6000000 1.0000000
end
basis "C_6-31G*" CARTESIAN
C S
3047.5249000 0.0018347
457.3695100 0.0140373
103.9486900 0.0688426
29.2101550 0.2321844
9.2866630 0.4679413
3.1639270 0.3623120
C SP
7.8682724 -0.1193324 0.0689991
1.8812885 -0.1608542 0.3164240
0.5442493 1.1434564 0.7443083
C SP
0.1687144 1.0000000 1.0000000
C D
0.8000000 1.0000000
end
basis "N_6-31G*" CARTESIAN
N S
4173.5110000 0.0018348
627.4579000 0.0139950
142.9021000 0.0685870
40.2343300 0.2322410
12.8202100 0.4690700
4.3904370 0.3604550
N SP
11.6263580 -0.1149610 0.0675800
2.7162800 -0.1691180 0.3239070
0.7722180 1.1458520 0.7408950
N SP
0.2120313 1.0000000 1.0000000
N D
0.8000000 1.0000000
end
basis "O_6-31G*" CARTESIAN
O S
5484.6717000 0.0018311
825.2349500 0.0139501
188.0469600 0.0684451
52.9645000 0.2327143
16.8975700 0.4701930
5.7996353 0.3585209
O SP
15.5396160 -0.1107775 0.0708743
3.5999336 -0.1480263 0.3397528
1.0137618 1.1307670 0.7271586
O SP
0.2700058 1.0000000 1.0000000
O D
0.8000000 1.0000000
end
basis "F_6-31G*" CARTESIAN
F S
7001.7130900 0.0018196169
1051.3660900 0.0139160796
239.2856900 0.0684053245
67.3974453 0.233185760
21.5199573 0.471267439
7.40310130 0.356618546
F SP
20.8479528 -0.108506975 0.0716287243
4.80830834 -0.146451658 0.3459121030
1.34406986 1.128688580 0.7224699570
F SP
0.358151393 1.0000000 1.0000000
F D
0.8000000 1.0000000
end
basis "Ne_6-31G*" CARTESIAN
Ne S
8425.8515300 0.0018843481
1268.5194000 0.0143368994
289.6214140 0.0701096233
81.8590040 0.2373732660
26.2515079 0.4730071260
9.09472051 0.3484012410
Ne SP
26.5321310 -0.107118287 0.0719095885
6.10175501 -0.146163821 0.3495133720
1.69627153 1.127773500 0.7199405120
Ne SP
0.44581870 1.0000000 1.0000000
Ne D
0.8000000 1.0000000
end
basis "Na_6-31G*" CARTESIAN
Na S
9993.2000000 0.0019377
1499.8900000 0.0148070
341.9510000 0.0727060
94.6797000 0.2526290
29.7345000 0.4932420
10.0063000 0.3131690
Na SP
150.9630000 -0.0035421 0.0050017
35.5878000 -0.0439590 0.0355110
11.1683000 -0.1097521 0.1428250
3.9020100 0.1873980 0.3386200
1.3817700 0.6466990 0.4515790
0.4663820 0.3060580 0.2732710
Na SP
0.4979660 -0.2485030 -0.0230230
0.0843530 -0.1317040 0.9503590
0.0666350 1.2335200 0.0598580
Na SP
0.0259544 1.0000000 1.0000000
Na D
0.1750000 1.0000000
end
basis "Mg_6-31G*" CARTESIAN
Mg S
11722.8000000 0.0019778
1759.9300000 0.0151140
400.8460000 0.0739110
112.8070000 0.2491910
35.9997000 0.4879280
12.1828000 0.3196620
Mg SP
189.1800000 -0.0032372 0.0049281
45.2119000 -0.0410080 0.0349890
14.3563000 -0.1126000 0.1407250
5.1388600 0.1486330 0.3336420
1.9065200 0.6164970 0.4449400
0.7058870 0.3648290 0.2692540
Mg SP
0.9293400 -0.2122900 -0.0224190
0.2690350 -0.1079850 0.1922700
0.1173790 1.1758400 0.8461810
Mg SP
0.0421061 1.0000000 1.0000000
Mg D
0.1750000 1.0000000
end
basis "Al_6-31G*" CARTESIAN
Al S
13983.1000000 0.00194267
2098.7500000 0.0148599
477.7050000 0.0728494
134.3600000 0.2468300
42.8709000 0.4872580
14.5189000 0.3234960
Al SP
239.6680000 -0.00292619 0.00460285
57.4419000 -0.0374080 0.0331990
18.2859000 -0.1144870 0.1362820
6.5991400 0.1156350 0.3304760
2.4904900 0.6125950 0.4491460
0.9445400 0.3937990 0.2657040
Al SP
1.2779000 -0.2276060 -0.0175130
0.3975900 0.00144583 0.2445330
0.1600950 1.0927900 0.8049340
Al SP
0.0556577 1.0000000 1.0000000
Al D
0.3250000 1.0000000
end
basis "Si_6-31G*" CARTESIAN
Si S
16115.9000000 0.00195948
2425.5800000 0.01492880
553.8670000 0.07284780
156.3400000 0.24613000
50.0683000 0.48591400
17.0178000 0.32500200
Si SP
292.7180000 -0.00278094 0.00443826
69.8731000 -0.03571460 0.03266790
22.3363000 -0.11498500 0.13472100
8.1503900 0.09356340 0.32867800
3.1345800 0.60301700 0.44964000
1.2254300 0.41895900 0.26137200
Si SP
1.7273800 -0.24463000 -0.01779510
0.5729220 0.00431572 0.25353900
0.2221920 1.09818000 0.80066900
Si SP
0.0778369 1.00000000 1.00000000
Si D
0.4500000 1.0000000
end
basis "P_6-31G*" CARTESIAN
P S
19413.3000000 0.0018516
2909.4200000 0.0142062
661.3640000 0.0699995
185.7590000 0.2400790
59.1943000 0.4847620
20.0310000 0.3352000
P SP
339.4780000 -0.00278217 0.00456462
81.0101000 -0.0360499 0.03369360
25.8780000 -0.1166310 0.13975500
9.4522100 0.0968328 0.33936200
3.6656600 0.6144180 0.45092100
1.4674600 0.4037980 0.23858600
P SP
2.1562300 -0.2529230 -0.01776530
0.7489970 0.0328517 0.27405800
0.2831450 1.0812500 0.78542100
P SP
0.0998317 1.0000000 1.00000000
P D
0.5500000 1.0000000
end
basis "S_6-31G*" CARTESIAN
S S
21917.1000000 0.0018690
3301.4900000 0.0142300
754.1460000 0.0696960
212.7110000 0.2384870
67.9896000 0.4833070
23.0515000 0.3380740
S SP
423.7350000 -0.0023767 0.0040610
100.7100000 -0.0316930 0.0306810
32.1599000 -0.1133170 0.1304520
11.8079000 0.0560900 0.3272050
4.6311000 0.5922550 0.4528510
1.8702500 0.4550060 0.2560420
S SP
2.6158400 -0.2503740 -0.0145110
0.9221670 0.0669570 0.3102630
0.3412870 1.0545100 0.7544830
S SP
0.1171670 1.0000000 1.0000000
S D
0.6500000 1.0000000
end
basis "Cl_6-31G*" CARTESIAN
Cl S
25180.1000000 0.0018330
3780.3500000 0.0140340
860.4740000 0.0690970
242.1450000 0.2374520
77.3349000 0.4830340
26.2470000 0.3398560
Cl SP
491.7650000 -0.0022974 0.0039894
116.9840000 -0.0307140 0.0303180
37.4153000 -0.1125280 0.1298800
13.7834000 0.0450160 0.3279510
5.4521500 0.5893530 0.4535270
2.2258800 0.4652060 0.2521540
Cl SP
3.1864900 -0.2518300 -0.0142990
1.1442700 0.0615890 0.3235720
0.4203770 1.0601800 0.7435070
Cl SP
0.1426570 1.0000000 1.0000000
Cl D
0.7500000 1.0000000
end
basis "Ar_6-31G*" CARTESIAN
Ar S
28348.3000000 0.00182526
4257.6200000 0.01396860
969.8570000 0.06870730
273.2630000 0.23620400
87.3695000 0.48221400
29.6867000 0.34204300
Ar SP
575.8910000 -0.00215972 0.00380665
136.8160000 -0.02907750 0.02923050
43.8098000 -0.11082700 0.12646700
16.2094000 0.02769990 0.32351000
6.4608400 0.57761300 0.45489600
2.6511400 0.48868800 0.25663000
Ar SP
3.8602800 -0.2555920 -0.01591970
1.4137300 0.0378066 0.32464600
0.5166460 1.0805600 0.74399000
Ar SP
0.1738880 1.0000000 1.0000000
Ar D
0.8500000 1.0000000
end
basis "K_6-31G*" CARTESIAN
K S
31594.4200000 1.828010E-03
4744.3300000 1.399403E-02
1080.4190000 6.887129E-02
304.2338000 2.369760E-01
97.2458600 4.829040E-01
33.0249500 3.404795E-01
K SP
622.7625000 -2.502976E-03 4.094637E-03
147.8839000 -3.315550E-02 3.145199E-02
47.3273500 -1.226387E-01 1.351558E-01
17.5149500 5.353643E-02 3.390500E-01
6.9227220 6.193860E-01 4.629455E-01
2.7682770 4.345878E-01 2.242638E-01
K SP
11.8480200 1.277689E-02 -1.221377E-02
4.0792110 2.098767E-01 -6.900537E-03
1.7634810 -3.095274E-03 2.007466E-01
0.7889270 -5.593884E-01 4.281332E-01
0.3503870 -5.134760E-01 3.970156E-01
0.1463440 -6.598035E-02 1.104718E-01
K SP
0.7168010 -5.237772E-02 0.0316430
0.2337410 -2.798503E-01 -0.0404616
0.0386750 1.141547E+00 1.0120290
K SP
0.0165210 1.000000E+00 1.00000000
K D
0.2000000 1.000000E+00
end
basis "Ca_6-31G*" CARTESIAN
Ca S
35264.8600000 1.813501E-03
5295.5030000 1.388493E-02
1206.0200000 6.836162E-02
339.6839000 2.356188E-01
108.6264000 4.820639E-01
36.9210300 3.429819E-01
Ca SP
706.3096000 2.448225E-03 4.020371E-03
167.8187000 3.241504E-02 3.100601E-02
53.8255800 1.226219E-01 1.337279E-01
20.0163800 -4.316965E-02 3.367983E-01
7.9702790 -6.126995E-01 4.631281E-01
3.2120590 -4.487540E-01 2.257532E-01
Ca SP
14.1951800 1.084500E-02 -1.289621E-02
4.8808280 2.088333E-01 -1.025198E-02
2.1603900 3.150338E-02 1.959781E-01
0.9878990 -5.526518E-01 4.357933E-01
0.4495170 -5.437997E-01 3.996452E-01
0.1873870 -6.669342E-02 9.713636E-02
Ca SP
1.0322710 -4.439720E-02 -0.4298621
0.3811710 -3.284563E-01 0.006935829
0.0651310 1.163010E+00 0.9705933
Ca SP
0.0260100 1.000000E+00 1.00000000
Ca D
0.2000000 1.000000E+00
end
basis "Sc_6-31G*" CARTESIAN
Sc S
39088.9800000 1.803263E-03
5869.7920000 1.380769E-02
1336.9100000 6.800396E-02
376.6031000 2.347099E-01
120.4679000 4.815690E-01
40.9803200 3.445652E-01
Sc SP
786.2852000 2.451863E-03 4.039530E-03
186.8870000 3.259579E-02 3.122570E-02
60.0093500 1.238242E-01 1.349833E-01
22.2588300 -4.359890E-02 3.424793E-01
8.8851490 -6.177181E-01 4.623113E-01
3.6092110 -4.432823E-01 2.177524E-01
Sc SP
29.8435500 -2.586302E-03 -6.096652E-03
9.5423830 7.188424E-02 -2.628884E-02
4.0567900 2.503260E-01 5.091001E-02
1.7047030 -2.991003E-01 3.798097E-01
0.7062340 -7.446818E-01 5.170883E-01
0.2795360 -1.799776E-01 1.829772E-01
Sc SP
1.0656090 6.482978E-02 -0.2938440
0.4259330 3.253756E-01 0.09235323
0.0763200 -1.170806E+00 0.9847930
Sc SP
0.0295940 1.000000E+00 1.00000000
Sc D
11.1470100 8.747672E-02
2.8210430 3.795635E-01
0.8196200 7.180393E-01
Sc D
0.2214680 1.000000E+00
Sc F
0.8000000 1.000000E+00
end
basis "Ti_6-31G*" CARTESIAN
Ti S
43152.9500000 1.791872E-03
6479.5710000 1.372392E-02
1475.6750000 6.762830E-02
415.6991000 2.337642E-01
133.0006000 4.810696E-01
45.2722200 3.462280E-01
Ti SP
874.6826000 2.431008E-03 4.017679E-03
207.9785000 3.233027E-02 3.113966E-02
66.8791800 1.242520E-01 1.349077E-01
24.8734700 -3.903905E-02 3.431672E-01
9.9684410 -6.171789E-01 4.625760E-01
4.0638260 -4.473097E-01 2.154603E-01
Ti SP
33.6436300 -2.940358E-03 -6.311620E-03
10.8756500 7.163103E-02 -2.697638E-02
4.6282250 2.528915E-01 5.316847E-02
1.9501260 -2.966401E-01 3.845549E-01
0.8094520 -7.432215E-01 5.127662E-01
0.3204740 -1.853520E-01 1.811135E-01
Ti SP
1.2241480 6.351465E-02 -0.2112070
0.4842630 3.151404E-01 0.07771998
0.0840960 -1.162595E+00 0.9898214
Ti SP
0.0320360 1.000000E+00 1.00000000
Ti D
13.6908500 8.589418E-02
3.5131540 3.784671E-01
1.0404340 7.161239E-01
Ti D
0.2869620 1.000000E+00
Ti F
0.8000000 1.000000E+00
end
basis "V_6-31G*" CARTESIAN
V S
47354.3300000 1.784513E-03
7110.7870000 1.366754E-02
1619.5910000 6.736122E-02
456.3379000 2.330552E-01
146.0606000 4.806316E-01
49.7579100 3.474802E-01
V SP
968.1484000 2.410599E-03 3.995005E-03
230.2821000 3.207243E-02 3.104061E-02
74.1459100 1.245942E-01 1.347747E-01
27.6410700 -3.482177E-02 3.437279E-01
11.1147500 -6.167374E-01 4.628759E-01
4.5431130 -4.509844E-01 2.135547E-01
V SP
37.6405000 -3.233199E-03 -6.494056E-03
12.2823800 7.130744E-02 -2.753453E-02
5.2333660 2.543820E-01 5.516284E-02
2.2089500 -2.933887E-01 3.879672E-01
0.9178800 -7.415695E-01 5.090258E-01
0.3634120 -1.909410E-01 1.803840E-01
V SP
1.3927810 6.139703E-02 -0.1891265
0.5439130 3.061130E-01 0.08005453
0.0914760 -1.154890E+00 0.9877399
V SP
0.0343120 1.000000E+00 1.00000000
V D
16.0502500 8.599899E-02
4.1600630 3.802996E-01
1.2432650 7.127659E-01
V D
0.3442770 1.000000E+00
V F
0.8000000 1.000000E+00
end
basis "Cr_6-31G*" CARTESIAN
Cr S
51789.8100000 1.776182E-03
7776.8490000 1.360476E-02
1771.3850000 6.706925E-02
499.1588000 2.323104E-01
159.7982000 4.802410E-01
54.4702100 3.487653E-01
Cr SP
1064.3280000 2.399669E-03 3.986997E-03
253.2138000 3.194886E-02 3.104662E-02
81.6092400 1.250868E-01 1.350518E-01
30.4819300 -3.221866E-02 3.448865E-01
12.2943900 -6.172284E-01 4.628571E-01
5.0377220 -4.525936E-01 2.110426E-01
Cr SP
41.5629100 -3.454216E-03 -6.722497E-03
13.6762700 7.218428E-02 -2.806471E-02
5.8443900 2.544820E-01 5.820028E-02
2.4716090 -2.934534E-01 3.916988E-01
1.0283080 -7.385455E-01 5.047823E-01
0.4072500 -1.947157E-01 1.790290E-01
Cr SP
1.5714640 0.05892219 -0.1930100
0.6055800 0.2976055 0.0960562
0.0985610 -1.1475060 0.9817609
Cr SP
0.0364590 1.000000E+00 1.0000000
Cr D
18.4193000 8.650816E-02
4.8126610 3.826699E-01
1.4464470 7.093772E-01
Cr D
0.4004130 1.000000E+00
Cr F
0.8000000 1.000000E+00
end
basis "Mn_6-31G*" CARTESIAN
Mn S
56347.1400000 1.771580E-03
8460.9430000 1.357081E-02
1927.3250000 6.690605E-02
543.2343000 2.318541E-01
173.9905000 4.799046E-01
59.3600500 3.495737E-01
Mn SP
1165.4120000 2.388751E-03 3.977318E-03
277.3276000 3.181708E-02 3.103112E-02
89.4727800 1.254670E-01 1.351894E-01
33.4825600 -2.955431E-02 3.457387E-01
13.5403700 -6.175160E-01 4.629205E-01
5.5579720 -4.544458E-01 2.090592E-01
Mn SP
45.8353200 -3.665856E-03 -6.887578E-03
15.1877700 7.231971E-02 -2.846816E-02
6.5007100 2.544486E-01 6.031832E-02
2.7515830 -2.910380E-01 3.938961E-01
1.1454040 -7.359860E-01 5.013769E-01
0.4536870 -1.997617E-01 1.792264E-01
Mn SP
1.7579990 0.05628572 -0.5035024
0.6670220 0.2897491 0.2345011
0.1051290 -1.1406530 0.9141257
Mn SP
0.0384180 1.000000E+00 1.00000000
Mn D
20.9435500 8.672702E-02
5.5104860 3.841883E-01
1.6650380 7.069071E-01
Mn D
0.4617330 1.000000E+00
Mn F
0.8000000 1.000000E+00
end
basis "Fe_6-31G*" CARTESIAN
Fe S
61132.6200000 1.766111E-03
9179.3420000 1.353038E-02
2090.8570000 6.673128E-02
589.2479000 2.314823E-01
188.7543000 4.797058E-01
64.4462900 3.501976E-01
Fe SP
1259.9800000 2.438014E-03 4.028019E-03
299.8761000 3.224048E-02 3.144647E-02
96.8491700 1.265724E-01 1.368317E-01
36.3102000 -3.139902E-02 3.487236E-01
14.7299600 -6.207593E-01 4.617931E-01
6.0660750 -4.502914E-01 2.043058E-01
Fe SP
50.4348500 -3.873256E-03 -7.017128E-03
16.8392900 7.196598E-02 -2.877660E-02
7.1920860 2.556591E-01 6.181383E-02
3.0534200 -2.882837E-01 3.954946E-01
1.2736430 -7.342822E-01 4.989059E-01
0.5040910 -2.049353E-01 1.791251E-01
Fe SP
1.9503160 0.05694869 -0.4593796
0.7367210 0.2882915 0.2852139
0.1141770 -1.1381590 0.9076485
Fe SP
0.0411480 1.000000E+00 1.00000000
Fe D
23.1499400 8.876935E-02
6.1223680 3.896319E-01
1.8466010 7.014816E-01
Fe D
0.5043610 1.000000E+00
Fe F
0.8000000 1.000000E+00
end
basis "Co_6-31G*" CARTESIAN
Co S
66148.9900000 1.759787E-03
9933.0770000 1.348162E-02
2262.8160000 6.649342E-02
637.9154000 2.307939E-01
204.4122000 4.792919E-01
69.8253800 3.514097E-01
Co SP
1378.8410000 2.376276E-03 3.971488E-03
328.2694000 3.167450E-02 3.108174E-02
106.0946000 1.262888E-01 1.357439E-01
39.8327500 -2.584552E-02 3.476827E-01
16.1862200 -6.183491E-01 4.626340E-01
6.6677880 -4.567008E-01 2.051632E-01
Co SP
54.5235500 -3.993004E-03 -7.290772E-03
18.2978300 7.409663E-02 -2.926027E-02
7.8673480 2.542000E-01 6.564150E-02
3.3405340 -2.921657E-01 4.000652E-01
1.3937560 -7.318703E-01 4.950236E-01
0.5513260 -2.040784E-01 1.758240E-01
Co SP
2.1519470 0.05379843 -0.2165496
0.8110630 0.2759971 0.1240488
0.1210170 -1.1296920 0.9724064
Co SP
0.0430370 1.000000E+00 1.00000000
Co D
25.5930600 9.004748E-02
6.8009900 3.931703E-01
2.0516470 6.976844E-01
Co D
0.5556710 1.000000E+00
Co F
0.8000000 1.000000E+00
end
basis "Ni_6-31G*" CARTESIAN
Ni S
71396.3500000 1.753003E-03
10720.8400000 1.343122E-02
2442.1290000 6.627041E-02
688.4265000 2.302508E-01
220.6153000 4.790186E-01
75.3937300 3.523444E-01
Ni SP
1492.5320000 2.370714E-03 3.967554E-03
355.4013000 3.160566E-02 3.109479E-02
114.9534000 1.266335E-01 1.359517E-01
43.2204300 -2.417037E-02 3.485136E-01
17.5971000 -6.187775E-01 4.625498E-01
7.2577650 -4.576770E-01 2.035186E-01
Ni SP
59.3526100 -4.162002E-03 -7.421452E-03
20.0218100 7.425111E-02 -2.953410E-02
8.6145610 2.541360E-01 6.731852E-02
3.6605310 -2.903477E-01 4.016660E-01
1.5281110 -7.302121E-01 4.926623E-01
0.6040570 -2.076057E-01 1.756893E-01
Ni SP
2.3792760 0.05157888 -0.1887663
0.8858390 0.2707611 0.1015199
0.1285290 -1.1247700 0.9790906
Ni SP
0.0451950 1.000000E+00 1.00000000
Ni D
28.1914700 9.098881E-02
7.5235840 3.958208E-01
2.2712280 6.947154E-01
Ni D
0.6116030 1.000000E+00
Ni F
0.8000000 1.000000E+00
end
basis "Cu_6-31G*" CARTESIAN
Cu S
76794.3800000 1.748161E-03
11530.7000000 1.339602E-02
2626.5750000 6.610885E-02
740.4903000 2.298265E-01
237.3528000 4.787675E-01
81.1581800 3.530739E-01
Cu SP
1610.8140000 2.364055E-03 3.963307E-03
383.6367000 3.153635E-02 3.110223E-02
124.1733000 1.269452E-01 1.361350E-01
46.7467800 -2.262840E-02 3.492914E-01
19.0656900 -6.192080E-01 4.624780E-01
7.8715670 -4.585393E-01 2.020102E-01
Cu SP
64.4573200 -4.331075E-03 -7.523725E-03
21.8521200 7.412307E-02 -2.975687E-02
9.4053430 2.542108E-01 6.849654E-02
3.9991680 -2.874843E-01 4.027141E-01
1.6702970 -7.291436E-01 4.908490E-01
0.6596270 -2.113951E-01 1.759268E-01
Cu SP
2.6000880 0.05027577 -0.1702911
0.9630940 0.2650040 0.09310133
0.1361610 -1.1201550 0.9814336
Cu SP
0.0473320 1.000000E+00 1.00000000
Cu D
30.8534100 9.199905E-02
8.2649850 3.985021E-01
2.4953320 6.917897E-01
Cu D
0.6676580 1.000000E+00
Cu F
0.8000000 1.000000E+00
end
basis "Zn_6-31G*" CARTESIAN
Zn S
82400.9400000 1.743329E-03
12372.5500000 1.335966E-02
2818.3510000 6.594365E-02
794.5717000 2.294151E-01
254.7232000 4.785453E-01
87.1388000 3.537753E-01
Zn SP
1732.5690000 2.361459E-03 3.963125E-03
412.7149000 3.150177E-02 3.113411E-02
133.6780000 1.272774E-01 1.363931E-01
50.3858500 -2.145928E-02 3.501266E-01
20.5835800 -6.197652E-01 4.623179E-01
8.5059400 -4.590180E-01 2.004995E-01
Zn SP
69.3649200 -4.440098E-03 -7.689262E-03
23.6208200 7.505253E-02 -2.997982E-02
10.1847100 2.533111E-01 7.082411E-02
4.3340820 -2.881897E-01 4.046141E-01
1.8109180 -7.267052E-01 4.882325E-01
0.7148410 -2.133439E-01 1.751970E-01
Zn SP
2.8238420 0.04898543 -0.1586763
1.0395430 0.2592793 0.08379327
0.1432640 -1.1157110 0.9840547
Zn SP
0.0492960 1.000000E+00 1.00000000
Zn D
33.7076400 9.262648E-02
9.0611060 4.002980E-01
2.7383830 6.896608E-01
Zn D
0.7302940 1.000000E+00
Zn F
0.8000000 1.000000E+00
end
|