/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcvqz-dk.kv is in mpqc3-data 0.0~git20160216-1.
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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 | basis:(
% Correlation Consistent Basis Set for Sc
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quadruple-zeta Basis Set for Sc
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
scandium: "cc-pwCVQZ-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
8.417909E+06 4.500000E-05 -2.600000E-05 5.000000E-06 -1.000000E-06 -2.000000E-06 -3.000000E-06 -4.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.260312E+06 1.300000E-04 -7.500000E-05 1.500000E-05 -4.000000E-06 -6.000000E-06 -1.000000E-05 -1.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.867984E+05 3.520000E-04 -2.020000E-04 4.000000E-05 -1.000000E-05 -1.700000E-05 -2.600000E-05 -2.800000E-05 0.000000E+00 0.000000E+00 0.000000E+00
8.123469E+04 8.820000E-04 -5.070000E-04 1.000000E-04 -2.400000E-05 -4.200000E-05 -6.700000E-05 -7.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.650311E+04 2.199000E-03 -1.264000E-03 2.490000E-04 -6.000000E-05 -1.030000E-04 -1.600000E-04 -1.810000E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.568701E+03 5.532000E-03 -3.191000E-03 6.330000E-04 -1.530000E-04 -2.720000E-04 -4.350000E-04 -4.320000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.732497E+03 1.408300E-02 -8.161000E-03 1.622000E-03 -3.920000E-04 -6.550000E-04 -1.005000E-03 -1.212000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.548422E+03 3.509300E-02 -2.060100E-02 4.149000E-03 -1.003000E-03 -1.821000E-03 -2.949000E-03 -2.752000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.755420E+02 8.143000E-02 -4.891600E-02 1.001500E-02 -2.421000E-03 -3.959000E-03 -5.972000E-03 -7.724000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.072522E+02 1.645690E-01 -1.043990E-01 2.240200E-02 -5.419000E-03 -1.010800E-02 -1.663700E-02 -1.429300E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.446672E+02 2.626320E-01 -1.854760E-01 4.277100E-02 -1.036100E-02 -1.620100E-02 -2.368400E-02 -3.513500E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.004387E+01 2.731620E-01 -2.443340E-01 6.514300E-02 -1.583200E-02 -3.189300E-02 -5.492300E-02 -3.681400E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.432250E+01 1.412160E-01 -1.538870E-01 4.507500E-02 -1.100300E-02 -1.023900E-02 -7.217000E-03 -5.596300E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.561224E+01 7.046000E-02 1.868870E-01 -8.586500E-02 2.115900E-02 1.554500E-02 3.409000E-03 1.117600E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.743722E+00 1.249190E-01 5.333670E-01 -3.310660E-01 8.537500E-02 2.031530E-01 3.895120E-01 2.141660E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.844260E+00 8.816500E-02 3.687560E-01 -3.584680E-01 9.641500E-02 8.915000E-02 9.254700E-02 6.131590E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.719766E+00 1.132600E-02 4.950600E-02 2.210450E-01 -7.094100E-02 2.628400E-02 -1.644400E-02 -1.475876E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.325230E-01 -4.190000E-04 -3.972000E-03 6.853970E-01 -2.398400E-01 -9.642330E-01 -2.307839E+00 -6.976530E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.855640E-01 1.250000E-04 1.950000E-04 3.601480E-01 -2.720170E-01 2.264090E-01 2.717450E+00 2.976883E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.670000E-02 -4.300000E-05 -3.590000E-04 1.916900E-02 3.127010E-01 2.095571E+00 3.849800E-02 -5.746871E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.777800E-02 4.000000E-05 2.880000E-04 -5.864000E-03 6.137670E-01 -1.194284E+00 -2.529713E+00 6.953163E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.236300E-02 -7.000000E-06 -6.800000E-05 2.754000E-03 2.489400E-01 -6.425040E-01 1.999759E+00 -3.034417E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.167200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.687900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
2.264097E+04 3.900000E-05 -1.300000E-05 -3.000000E-06 4.000000E-06 8.000000E-06 -9.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
5.357545E+03 1.730000E-04 -5.700000E-05 -1.400000E-05 1.700000E-05 3.300000E-05 -4.400000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.740373E+03 7.840000E-04 -2.570000E-04 -6.300000E-05 7.600000E-05 1.590000E-04 -1.670000E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.666163E+02 3.141000E-03 -1.035000E-03 -2.520000E-04 3.070000E-04 5.920000E-04 -8.330000E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.836384E+02 1.111500E-02 -3.679000E-03 -9.000000E-04 1.093000E-03 2.277000E-03 -2.350000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.297976E+02 3.381100E-02 -1.133600E-02 -2.761000E-03 3.372000E-03 6.462000E-03 -9.188000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.267956E+01 8.713000E-02 -2.984800E-02 -7.323000E-03 8.880000E-03 1.860800E-02 -1.854500E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.150441E+01 1.810660E-01 -6.405400E-02 -1.565500E-02 1.912300E-02 3.600800E-02 -5.375500E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.623525E+01 2.894700E-01 -1.060770E-01 -2.626600E-02 3.174600E-02 6.941800E-02 -5.965300E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.518324E+00 3.269550E-01 -1.280140E-01 -3.156900E-02 3.876200E-02 7.076100E-02 -1.569490E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.519005E+00 2.089190E-01 -5.153800E-02 -1.208000E-02 1.464200E-02 5.758900E-02 1.293500E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.366591E+00 5.418100E-02 1.753060E-01 5.278400E-02 -6.069000E-02 -1.767470E-01 8.944400E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.215235E+00 1.672000E-03 3.929150E-01 1.138130E-01 -1.356270E-01 -3.333020E-01 1.276811E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.143480E-01 -1.571000E-03 3.955600E-01 1.457620E-01 -1.751720E-01 -5.698890E-01 -1.059147E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.007450E-01 -1.016000E-03 1.755030E-01 1.320300E-02 -7.710000E-02 1.178258E+00 -1.324172E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.258340E-01 -5.900000E-05 1.902200E-02 -3.522610E-01 5.646910E-01 5.507190E-01 2.368099E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.471900E-02 -2.000000E-05 7.400000E-05 -5.500870E-01 5.410650E-01 -9.782210E-01 -1.175071E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.348800E-02 4.000000E-06 3.050000E-04 -2.263860E-01 3.560500E-02 -7.698600E-02 -1.929740E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.071900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
9.994000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6} = {
1.480280E+02 4.900000E-04 -5.030000E-04 -6.520000E-04 8.350000E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.385280E+01 4.129000E-03 -4.244000E-03 -5.427000E-03 8.383000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.666460E+01 1.868600E-02 -1.928300E-02 -2.522500E-02 3.310200E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.978930E+00 5.785400E-02 -6.035500E-02 -7.720000E-02 1.257230E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.123690E+00 1.370780E-01 -1.437060E-01 -1.898980E-01 2.477730E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.446870E+00 2.310160E-01 -2.301500E-01 -2.877690E-01 4.535390E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.674070E-01 2.956830E-01 -2.631470E-01 -1.763680E-01 -5.351160E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.016330E-01 3.047830E-01 -5.559900E-02 5.992450E-01 -8.932680E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.326740E-01 2.399250E-01 4.054920E-01 5.002360E-01 1.439658E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.673900E-02 1.100890E-01 4.846050E-01 -6.733890E-01 -4.547520E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.317500E-02 1.245100E-02 1.119220E-01 -2.904810E-01 -3.983930E-01 1.000000E+00 0.000000E+00 0.000000E+00
2.128200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
9.691000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
2.759000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.049000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.989000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.106000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2} = {
2.485200E+00 1.000000E+00 0.000000E+00 0.000000E+00
9.067000E-01 0.000000E+00 1.000000E+00 0.000000E+00
2.530000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
2.040500E+00 1.000000E+00 0.000000E+00
4.934000E-01 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Ti
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quadruple-zeta Basis Set for Ti
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
titanium: "cc-pwCVQZ-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
9.317034E+06 4.800000E-05 -2.700000E-05 6.000000E-06 -1.000000E-06 -2.000000E-06 -4.000000E-06 -4.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.394971E+06 1.370000E-04 -7.800000E-05 1.600000E-05 -4.000000E-06 -7.000000E-06 -1.100000E-05 -1.200000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.174531E+05 3.690000E-04 -2.090000E-04 4.300000E-05 -1.000000E-05 -1.900000E-05 -2.900000E-05 -3.300000E-05 0.000000E+00 0.000000E+00 0.000000E+00
8.992100E+04 9.180000E-04 -5.220000E-04 1.060000E-04 -2.500000E-05 -4.700000E-05 -7.400000E-05 -8.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.933816E+04 2.265000E-03 -1.290000E-03 2.630000E-04 -6.200000E-05 -1.140000E-04 -1.770000E-04 -2.080000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.059266E+04 5.637000E-03 -3.222000E-03 6.590000E-04 -1.560000E-04 -2.980000E-04 -4.720000E-04 -4.770000E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.132056E+03 1.420600E-02 -8.158000E-03 1.672000E-03 -3.970000E-04 -7.100000E-04 -1.094000E-03 -1.380000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.714235E+03 3.516000E-02 -2.045900E-02 4.250000E-03 -1.008000E-03 -1.966000E-03 -3.132000E-03 -2.934000E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.479151E+02 8.133600E-02 -4.844400E-02 1.022800E-02 -2.426000E-03 -4.239000E-03 -6.471000E-03 -8.836000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.401991E+02 1.643130E-01 -1.033990E-01 2.286300E-02 -5.431000E-03 -1.089100E-02 -1.753400E-02 -1.483500E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.602060E+02 2.627320E-01 -1.841860E-01 4.371500E-02 -1.038600E-02 -1.731700E-02 -2.599500E-02 -4.123700E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.758851E+01 2.747630E-01 -2.439660E-01 6.676000E-02 -1.594600E-02 -3.465200E-02 -5.748300E-02 -3.531300E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.804489E+01 1.433810E-01 -1.550920E-01 4.662300E-02 -1.113600E-02 -1.069100E-02 -1.120000E-02 -7.456000E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.735362E+01 6.992600E-02 1.879170E-01 -8.824700E-02 2.128100E-02 1.558100E-02 1.147000E-02 1.566220E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.642062E+00 1.217330E-01 5.361260E-01 -3.414970E-01 8.682000E-02 2.245120E-01 4.086420E-01 1.970970E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.304404E+00 8.540800E-02 3.679910E-01 -3.594440E-01 9.461900E-02 8.866400E-02 1.257640E-01 7.633560E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.937718E+00 1.095700E-02 4.940900E-02 2.370220E-01 -7.369700E-02 1.596900E-02 -1.612930E-01 -2.134411E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.365940E-01 -3.620000E-04 -3.825000E-03 6.874350E-01 -2.412180E-01 -1.051999E+00 -2.235015E+00 4.049510E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.326240E-01 9.500000E-05 8.700000E-05 3.500250E-01 -2.563650E-01 3.677290E-01 2.857385E+00 2.115322E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.073520E-01 -3.100000E-05 -3.080000E-04 1.790400E-02 3.168670E-01 2.002432E+00 -4.826880E-01 -5.082182E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.203400E-02 3.900000E-05 2.850000E-04 -5.438000E-03 6.062010E-01 -1.226314E+00 -1.878887E+00 6.442350E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.403800E-02 -3.000000E-06 -4.800000E-05 2.537000E-03 2.487200E-01 -5.667060E-01 1.743905E+00 -2.939856E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.051900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.059200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
2.553733E+04 4.100000E-05 -1.400000E-05 3.000000E-06 4.000000E-06 8.000000E-06 -1.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
6.042243E+03 1.750000E-04 -5.900000E-05 1.400000E-05 1.800000E-05 3.400000E-05 -4.500000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.962653E+03 7.800000E-04 -2.620000E-04 6.300000E-05 7.900000E-05 1.610000E-04 -1.770000E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.517338E+02 3.092000E-03 -1.041000E-03 2.490000E-04 3.140000E-04 5.930000E-04 -8.240000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.198833E+02 1.090900E-02 -3.691000E-03 8.880000E-04 1.113000E-03 2.283000E-03 -2.455000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.464300E+02 3.321100E-02 -1.138400E-02 2.725000E-03 3.432000E-03 6.463000E-03 -9.056000E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.074861E+01 8.588300E-02 -3.008600E-02 7.265000E-03 9.094000E-03 1.876300E-02 -1.960300E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.559088E+01 1.795240E-01 -6.500500E-02 1.561500E-02 1.966600E-02 3.644100E-02 -5.316800E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.836893E+01 2.888880E-01 -1.085090E-01 2.645000E-02 3.304800E-02 7.101100E-02 -6.593100E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.658655E+00 3.276960E-01 -1.312330E-01 3.176600E-02 4.020200E-02 7.109100E-02 -1.487020E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.136730E+00 2.100700E-01 -5.138000E-02 1.208000E-02 1.501200E-02 5.835000E-02 -2.246800E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.698872E+00 5.492500E-02 1.797250E-01 -5.320400E-02 -6.409700E-02 -1.859340E-01 1.803870E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.389703E+00 1.824000E-03 3.962200E-01 -1.129400E-01 -1.398750E-01 -3.293680E-01 1.170471E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.031630E-01 -1.583000E-03 3.915750E-01 -1.429220E-01 -1.795270E-01 -5.446980E-01 -1.009187E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.441230E-01 -1.001000E-03 1.730820E-01 -9.627000E-03 -4.998800E-02 1.160392E+00 -1.280413E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.413750E-01 -6.000000E-05 1.881300E-02 3.540680E-01 5.710180E-01 5.310260E-01 2.283623E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.079100E-02 -1.600000E-05 -2.960000E-04 5.482170E-01 5.224460E-01 -9.673130E-01 -1.133533E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.583100E-02 3.000000E-06 3.680000E-04 2.256830E-01 3.485500E-02 -8.149500E-02 -2.007620E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.824100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.221100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6} = {
1.999720E+02 3.870000E-04 -3.950000E-04 -6.270000E-04 -7.040000E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.918690E+01 3.362000E-03 -3.433000E-03 -5.459000E-03 -7.029000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.260130E+01 1.613700E-02 -1.654600E-02 -2.667000E-02 -3.068100E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.573910E+00 5.190500E-02 -5.384300E-02 -8.822500E-02 -1.179840E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.317710E+00 1.286240E-01 -1.356220E-01 -2.246980E-01 -2.736880E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.023730E+00 2.291190E-01 -2.281990E-01 -3.285440E-01 -3.822080E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.471690E-01 3.019170E-01 -2.563190E-01 -1.158350E-01 5.416700E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.338770E-01 3.096490E-01 -5.392100E-02 6.164880E-01 7.650710E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.921260E-01 2.346190E-01 3.874070E-01 4.178460E-01 -1.283436E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.140400E-02 1.048760E-01 4.995520E-01 -6.084680E-01 2.757400E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.223300E-02 1.252000E-02 1.318790E-01 -2.850030E-01 5.443000E-01 1.000000E+00 0.000000E+00 0.000000E+00
2.782900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.365700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
3.719200E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.483800E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.920000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.796000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2} = {
3.209900E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.265200E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.947000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
2.767600E+00 1.000000E+00 0.000000E+00
8.524000E-01 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for V
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quadruple-zeta Basis Set for V
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
vanadium: "cc-pwCVQZ-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.025178E+07 5.100000E-05 -2.800000E-05 6.000000E-06 -1.000000E-06 -3.000000E-06 -4.000000E-06 -5.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.534920E+06 1.450000E-04 -8.000000E-05 1.700000E-05 -4.000000E-06 -8.000000E-06 -1.200000E-05 -1.400000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.493009E+05 3.880000E-04 -2.150000E-04 4.500000E-05 -1.100000E-05 -2.000000E-05 -3.200000E-05 -3.700000E-05 0.000000E+00 0.000000E+00 0.000000E+00
9.894205E+04 9.590000E-04 -5.330000E-04 1.130000E-04 -2.600000E-05 -5.100000E-05 -8.100000E-05 -8.900000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.228136E+04 2.346000E-03 -1.305000E-03 2.760000E-04 -6.400000E-05 -1.220000E-04 -1.910000E-04 -2.320000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.165527E+04 5.778000E-03 -3.225000E-03 6.850000E-04 -1.590000E-04 -3.180000E-04 -5.020000E-04 -5.200000E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.546548E+03 1.441800E-02 -8.089000E-03 1.722000E-03 -4.010000E-04 -7.480000E-04 -1.163000E-03 -1.518000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.886185E+03 3.544100E-02 -2.015200E-02 4.346000E-03 -1.012000E-03 -2.061000E-03 -3.271000E-03 -3.121000E-03 0.000000E+00 0.000000E+00 0.000000E+00
8.229417E+02 8.171500E-02 -4.758200E-02 1.042600E-02 -2.426000E-03 -4.415000E-03 -6.835000E-03 -9.688000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.743439E+02 1.649650E-01 -1.015860E-01 2.328200E-02 -5.431000E-03 -1.138100E-02 -1.818500E-02 -1.552900E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.763069E+02 2.641750E-01 -1.814790E-01 4.454800E-02 -1.038400E-02 -1.800800E-02 -2.765300E-02 -4.571700E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.540661E+01 2.776330E-01 -2.418400E-01 6.814700E-02 -1.599600E-02 -3.638800E-02 -5.933600E-02 -3.546000E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.190435E+01 1.460600E-01 -1.546910E-01 4.778300E-02 -1.117600E-02 -1.091600E-02 -1.399100E-02 -8.714000E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.915525E+01 6.832500E-02 1.906220E-01 -9.096400E-02 2.148500E-02 1.586600E-02 1.778100E-02 1.876050E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.571617E+00 1.153650E-01 5.397270E-01 -3.509110E-01 8.787900E-02 2.385610E-01 4.239440E-01 2.022650E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.780086E+00 8.027000E-02 3.667050E-01 -3.582080E-01 9.229200E-02 8.612700E-02 1.443250E-01 8.408220E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.161860E+00 1.020600E-02 4.893600E-02 2.523820E-01 -7.628400E-02 4.511000E-03 -2.717610E-01 -2.580707E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.042711E+00 -3.070000E-04 -3.757000E-03 6.881350E-01 -2.409190E-01 -1.093647E+00 -2.144841E+00 1.190346E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.802820E-01 6.100000E-05 -4.100000E-05 3.404340E-01 -2.425420E-01 4.530570E-01 2.906128E+00 1.473205E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.176380E-01 -2.000000E-05 -2.620000E-04 1.673200E-02 3.201900E-01 1.930909E+00 -7.881850E-01 -4.544161E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.617400E-02 3.700000E-05 2.880000E-04 -4.967000E-03 5.991660E-01 -1.232763E+00 -1.465906E+00 5.996761E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.566100E-02 1.000000E-06 -2.900000E-05 2.395000E-03 2.488470E-01 -5.215690E-01 1.567788E+00 -2.832839E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.463200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.310700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
2.856332E+04 4.300000E-05 -1.500000E-05 4.000000E-06 4.000000E-06 9.000000E-06 -1.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
6.757191E+03 1.780000E-04 -6.100000E-05 1.500000E-05 1.800000E-05 3.600000E-05 -5.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.194652E+03 7.810000E-04 -2.670000E-04 6.500000E-05 8.100000E-05 1.680000E-04 -1.900000E-04 0.000000E+00 0.000000E+00 0.000000E+00
8.405257E+02 3.062000E-03 -1.049000E-03 2.520000E-04 3.180000E-04 6.150000E-04 -8.750000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.576666E+02 1.076800E-02 -3.707000E-03 8.980000E-04 1.124000E-03 2.356000E-03 -2.607000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.637534E+02 3.279200E-02 -1.143800E-02 2.756000E-03 3.468000E-03 6.677000E-03 -9.613000E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.914466E+01 8.503600E-02 -3.032000E-02 7.376000E-03 9.214000E-03 1.944100E-02 -2.094600E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.983858E+01 1.785820E-01 -6.587100E-02 1.593300E-02 2.004600E-02 3.802000E-02 -5.709500E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.058536E+01 2.887830E-01 -1.106360E-01 2.719500E-02 3.388400E-02 7.439400E-02 -7.125000E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.084307E+01 3.282520E-01 -1.337960E-01 3.259400E-02 4.128800E-02 7.466600E-02 -1.585200E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.777969E+00 2.104570E-01 -5.047000E-02 1.182100E-02 1.470000E-02 5.969800E-02 -1.879300E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.043170E+00 5.519000E-02 1.841380E-01 -5.583700E-02 -6.621800E-02 -2.028460E-01 2.409470E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.570239E+00 1.883000E-03 3.986760E-01 -1.156350E-01 -1.436870E-01 -3.467910E-01 1.142385E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.949750E-01 -1.627000E-03 3.877830E-01 -1.386370E-01 -1.780180E-01 -4.971730E-01 -1.136620E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.889800E-01 -1.007000E-03 1.710070E-01 2.213000E-03 -3.358300E-02 1.159302E+00 -1.077488E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.573350E-01 -6.200000E-05 1.856500E-02 3.520420E-01 5.764400E-01 4.791120E-01 2.160207E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.658300E-02 -1.300000E-05 -5.590000E-04 5.411560E-01 5.110710E-01 -9.455920E-01 -1.131337E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.784400E-02 2.000000E-06 4.130000E-04 2.318380E-01 3.263200E-02 -7.011100E-02 -1.706590E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.650100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.435000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6} = {
2.443470E+02 3.510000E-04 -3.720000E-04 -5.750000E-04 -7.310000E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.229260E+01 3.085000E-03 -3.277000E-03 -5.077000E-03 -7.095000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.764930E+01 1.525800E-02 -1.627900E-02 -2.551700E-02 -3.318600E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.177780E+01 5.024500E-02 -5.431600E-02 -8.683400E-02 -1.269420E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.337310E+00 1.265230E-01 -1.399110E-01 -2.285650E-01 -3.250860E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.517600E+00 2.292800E-01 -2.390000E-01 -3.376560E-01 -3.625000E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.188810E+00 3.034060E-01 -2.538070E-01 -9.176600E-02 6.689130E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.499670E-01 3.088670E-01 -3.032200E-02 6.199220E-01 6.037430E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.457380E-01 2.310890E-01 3.839470E-01 3.937470E-01 -1.216481E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.045040E-01 1.037090E-01 4.879820E-01 -6.029800E-01 2.817010E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.114500E-02 1.356500E-02 1.379380E-01 -2.933000E-01 5.146800E-01 1.000000E+00 0.000000E+00 0.000000E+00
3.443700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.763800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
4.699900E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.922100E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
7.861000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.516000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2} = {
3.971800E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.635500E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.564000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
3.643300E+00 1.000000E+00 0.000000E+00
1.287500E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Cr
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quadruple-zeta Basis Set for Cr
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
chromium: "cc-pwCVQZ-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.101664E+07 5.400000E-05 -3.000000E-05 6.000000E-06 -1.000000E-06 -3.000000E-06 -5.000000E-06 -5.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.649423E+06 1.540000E-04 -8.600000E-05 1.800000E-05 -4.000000E-06 -8.000000E-06 -1.300000E-05 -1.500000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.753589E+05 4.120000E-04 -2.280000E-04 4.900000E-05 -1.100000E-05 -2.200000E-05 -3.500000E-05 -4.200000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.063236E+05 1.012000E-03 -5.620000E-04 1.210000E-04 -2.800000E-05 -5.500000E-05 -8.700000E-05 -9.900000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.468976E+04 2.460000E-03 -1.367000E-03 2.940000E-04 -6.700000E-05 -1.310000E-04 -2.080000E-04 -2.590000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.252483E+04 6.008000E-03 -3.352000E-03 7.250000E-04 -1.660000E-04 -3.380000E-04 -5.320000E-04 -5.660000E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.885752E+03 1.487000E-02 -8.339000E-03 1.809000E-03 -4.120000E-04 -7.860000E-04 -1.254000E-03 -1.683000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.026918E+03 3.630900E-02 -2.064800E-02 4.540000E-03 -1.039000E-03 -2.166000E-03 -3.399000E-03 -3.308000E-03 0.000000E+00 0.000000E+00 0.000000E+00
8.843645E+02 8.330800E-02 -4.854300E-02 1.083700E-02 -2.463000E-03 -4.587000E-03 -7.361000E-03 -1.073900E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.023170E+02 1.673620E-01 -1.032880E-01 2.415900E-02 -5.548000E-03 -1.190400E-02 -1.861000E-02 -1.603400E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.895271E+02 2.661030E-01 -1.836520E-01 4.596200E-02 -1.043800E-02 -1.849200E-02 -3.012800E-02 -5.115800E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.186095E+01 2.761380E-01 -2.426780E-01 6.989700E-02 -1.623900E-02 -3.787200E-02 -5.872800E-02 -3.314300E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.512476E+01 1.429680E-01 -1.497000E-01 4.669100E-02 -1.038500E-02 -9.363000E-03 -1.902700E-02 -1.014980E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.062512E+01 6.956900E-02 2.061910E-01 -9.992900E-02 2.242500E-02 1.770200E-02 3.884800E-02 2.332710E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.031973E+01 1.153580E-01 5.462950E-01 -3.685700E-01 9.247500E-02 2.547990E-01 4.187920E-01 2.014630E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.157723E+00 7.605000E-02 3.519330E-01 -3.424530E-01 8.336500E-02 7.072400E-02 1.853590E-01 8.803140E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.312628E+00 8.970000E-03 4.345100E-02 2.985130E-01 -8.214700E-02 -2.570700E-02 -5.215690E-01 -3.103087E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.103079E+00 -2.630000E-04 -3.487000E-03 6.976530E-01 -2.590250E-01 -1.136358E+00 -1.807587E+00 2.329039E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.980420E-01 7.100000E-05 5.200000E-05 2.956920E-01 -2.041760E-01 6.281400E-01 2.872505E+00 4.451650E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.182470E-01 -1.100000E-05 -1.960000E-04 9.590000E-03 3.777770E-01 1.883337E+00 -1.344882E+00 -3.888207E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.735600E-02 4.000000E-05 2.860000E-04 -1.075000E-03 5.588970E-01 -1.392949E+00 -7.200920E-01 5.561546E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.576000E-02 4.000000E-06 -1.300000E-05 1.277000E-03 2.276850E-01 -4.127350E-01 1.268857E+00 -2.723428E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.799100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.428700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
3.153989E+04 4.600000E-05 -1.600000E-05 4.000000E-06 5.000000E-06 1.000000E-05 -1.300000E-05 0.000000E+00 0.000000E+00 0.000000E+00
7.460234E+03 1.840000E-04 -6.400000E-05 1.500000E-05 1.900000E-05 3.900000E-05 -5.400000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.422622E+03 7.930000E-04 -2.750000E-04 6.500000E-05 8.300000E-05 1.790000E-04 -2.070000E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.277547E+02 3.074000E-03 -1.070000E-03 2.520000E-04 3.250000E-04 6.500000E-04 -9.320000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.948041E+02 1.076500E-02 -3.765000E-03 8.930000E-04 1.144000E-03 2.472000E-03 -2.799000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.808027E+02 3.274800E-02 -1.160700E-02 2.737000E-03 3.535000E-03 7.023000E-03 -1.019700E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.742393E+01 8.499500E-02 -3.080300E-02 7.331000E-03 9.375000E-03 2.040500E-02 -2.258100E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.403427E+01 1.788510E-01 -6.710200E-02 1.588600E-02 2.053100E-02 4.021000E-02 -6.085300E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.277704E+01 2.896740E-01 -1.130240E-01 2.718000E-02 3.464800E-02 7.845800E-02 -7.796400E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.201547E+01 3.283500E-01 -1.359580E-01 3.242700E-02 4.238900E-02 7.947200E-02 -1.676820E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.411751E+00 2.090050E-01 -4.781500E-02 1.087100E-02 1.337300E-02 5.885100E-02 -1.077900E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.381136E+00 5.439400E-02 1.907310E-01 -5.650600E-02 -6.840100E-02 -2.240270E-01 3.109570E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.747054E+00 2.005000E-03 4.011900E-01 -1.144660E-01 -1.487620E-01 -3.702630E-01 1.097624E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.850040E-01 -1.438000E-03 3.827710E-01 -1.329640E-01 -1.732490E-01 -4.376700E-01 -1.279556E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.330280E-01 -9.110000E-04 1.674310E-01 4.714000E-03 -2.076300E-02 1.164537E+00 -8.569200E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.739620E-01 -5.200000E-05 1.804000E-02 3.440550E-01 5.782720E-01 4.154860E-01 2.041165E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.282300E-02 -1.200000E-05 -6.540000E-04 5.412790E-01 5.031920E-01 -9.143280E-01 -1.120271E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.995200E-02 2.000000E-06 4.160000E-04 2.403980E-01 3.237400E-02 -6.277700E-02 -1.535980E-01 1.000000E+00 0.000000E+00 0.000000E+00
6.455200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.653100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6} = {
2.813120E+02 3.470000E-04 -3.940000E-04 -5.630000E-04 7.970000E-04 0.000000E+00 0.000000E+00 0.000000E+00
8.318850E+01 3.070000E-03 -3.494000E-03 -5.008000E-03 7.639000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.183960E+01 1.539500E-02 -1.759000E-02 -2.549200E-02 3.697000E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.360260E+01 5.131900E-02 -5.962100E-02 -8.818200E-02 1.424390E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.182980E+00 1.296680E-01 -1.545140E-01 -2.353990E-01 3.758710E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.922700E+00 2.347810E-01 -2.603230E-01 -3.396410E-01 3.231850E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.382160E+00 3.080430E-01 -2.500610E-01 -3.761500E-02 -8.334330E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.394600E-01 3.080560E-01 2.278100E-02 6.602460E-01 -3.730540E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.848980E-01 2.239250E-01 4.192340E-01 2.965440E-01 1.213553E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.200450E-01 9.467900E-02 4.520610E-01 -6.557610E-01 -4.829450E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.622900E-02 1.068500E-02 1.033980E-01 -2.399970E-01 -3.748760E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.084800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.140500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
5.663300E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.336500E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
9.639000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.142000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2} = {
4.669000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.953800E+00 0.000000E+00 1.000000E+00 0.000000E+00
6.848000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
4.413300E+00 1.000000E+00 0.000000E+00
1.647200E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Mn
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quadruple-zeta Basis Set for Mn
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
manganese: "cc-pwCVQZ-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.221050E+07 5.800000E-05 -2.800000E-05 7.000000E-06 -2.000000E-06 -3.000000E-06 -5.000000E-06 -6.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.828157E+06 1.650000E-04 -7.900000E-05 1.900000E-05 -4.000000E-06 -9.000000E-06 -1.400000E-05 -1.600000E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.160303E+05 4.380000E-04 -2.090000E-04 5.100000E-05 -1.100000E-05 -2.300000E-05 -3.700000E-05 -4.400000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.178436E+05 1.070000E-03 -5.120000E-04 1.250000E-04 -2.800000E-05 -5.700000E-05 -9.100000E-05 -1.040000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.844814E+04 2.576000E-03 -1.236000E-03 3.020000E-04 -6.700000E-05 -1.340000E-04 -2.130000E-04 -2.660000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.388171E+04 6.227000E-03 -3.000000E-03 7.350000E-04 -1.640000E-04 -3.410000E-04 -5.440000E-04 -5.870000E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.415002E+03 1.525500E-02 -7.392000E-03 1.816000E-03 -4.050000E-04 -7.900000E-04 -1.254000E-03 -1.677000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.246460E+03 3.699300E-02 -1.819900E-02 4.520000E-03 -1.009000E-03 -2.145000E-03 -3.424000E-03 -3.407000E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.801463E+02 8.470200E-02 -4.277500E-02 1.076300E-02 -2.399000E-03 -4.560000E-03 -7.240000E-03 -1.050600E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.458952E+02 1.707500E-01 -9.167400E-02 2.396500E-02 -5.357000E-03 -1.173400E-02 -1.877400E-02 -1.675100E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.100558E+02 2.743970E-01 -1.657000E-01 4.583800E-02 -1.022900E-02 -1.851800E-02 -2.945600E-02 -4.955500E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.018046E+02 2.920430E-01 -2.259060E-01 7.017100E-02 -1.579300E-02 -3.758700E-02 -6.067800E-02 -3.814200E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.001126E+01 1.562220E-01 -1.460020E-01 4.899200E-02 -1.094700E-02 -1.091900E-02 -1.724600E-02 -9.515200E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.293939E+01 5.706200E-02 2.013410E-01 -9.694300E-02 2.189600E-02 1.729300E-02 2.783700E-02 2.112910E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.152264E+01 8.083500E-02 5.511090E-01 -3.667830E-01 8.815400E-02 2.491810E-01 4.339450E-01 2.315620E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.776338E+00 5.542400E-02 3.649400E-01 -3.506890E-01 8.583600E-02 8.036700E-02 1.645920E-01 8.752810E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.625959E+00 6.629000E-03 4.686200E-02 2.826890E-01 -8.057900E-02 -1.877000E-02 -4.097160E-01 -2.972955E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.260322E+00 -2.790000E-04 -4.910000E-03 6.877440E-01 -2.334220E-01 -1.096898E+00 -1.964560E+00 1.940533E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.771300E-01 -7.200000E-05 -8.110000E-04 3.208270E-01 -2.180350E-01 5.280050E-01 2.839549E+00 8.065440E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.365820E-01 -3.000000E-06 -2.310000E-04 1.429700E-02 3.213000E-01 1.805772E+00 -9.662380E-01 -3.865274E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.353500E-02 1.800000E-05 2.610000E-04 -3.961000E-03 5.871860E-01 -1.168371E+00 -1.139342E+00 5.365495E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.852100E-02 4.000000E-06 -1.900000E-05 2.153000E-03 2.516040E-01 -5.016020E-01 1.403915E+00 -2.645465E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.338900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.601300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
3.500512E+04 4.800000E-05 -1.700000E-05 -4.000000E-06 5.000000E-06 1.100000E-05 -1.500000E-05 0.000000E+00 0.000000E+00 0.000000E+00
8.279462E+03 1.870000E-04 -6.500000E-05 -1.500000E-05 2.000000E-05 4.200000E-05 -6.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.688465E+03 7.950000E-04 -2.760000E-04 -6.400000E-05 8.700000E-05 1.890000E-04 -2.330000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.029490E+03 3.045000E-03 -1.063000E-03 -2.440000E-04 3.310000E-04 6.700000E-04 -9.920000E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.380708E+02 1.062200E-02 -3.728000E-03 -8.620000E-04 1.168000E-03 2.572000E-03 -3.107000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.006153E+02 3.231200E-02 -1.149600E-02 -2.640000E-03 3.583000E-03 7.212000E-03 -1.081600E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.700769E+01 8.410600E-02 -3.060300E-02 -7.104000E-03 9.614000E-03 2.133200E-02 -2.535000E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.887052E+01 1.778670E-01 -6.706700E-02 -1.544900E-02 2.096300E-02 4.158200E-02 -6.475100E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.529281E+01 2.896740E-01 -1.137030E-01 -2.667000E-02 3.609500E-02 8.329600E-02 -9.065700E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.335382E+01 3.295160E-01 -1.370730E-01 -3.171200E-02 4.326000E-02 8.121400E-02 -1.700890E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.131786E+00 2.101060E-01 -4.677900E-02 -1.063800E-02 1.459300E-02 6.639000E-02 -3.862400E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.764365E+00 5.430900E-02 1.938100E-01 5.567500E-02 -7.391700E-02 -2.544520E-01 4.446210E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.946265E+00 9.210000E-04 4.032800E-01 1.103720E-01 -1.508130E-01 -3.788380E-01 1.059200E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.854550E-01 -2.545000E-03 3.802000E-01 1.279880E-01 -1.784340E-01 -3.911210E-01 -1.546378E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.818650E-01 -1.386000E-03 1.659910E-01 -5.925000E-03 7.863000E-03 1.172428E+00 -4.568530E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.882222E-01 -1.010000E-04 1.760600E-02 -3.403060E-01 5.895700E-01 3.433290E-01 1.798800E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.753957E-02 -6.000000E-06 -9.790000E-04 -5.399780E-01 4.812390E-01 -8.913400E-01 -1.096230E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.154945E-02 0.000000E+00 4.900000E-04 -2.463620E-01 2.783400E-02 -4.349800E-02 -1.078890E-01 1.000000E+00 0.000000E+00 0.000000E+00
7.342300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.934000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6} = {
3.131090E+02 3.590000E-04 -3.660000E-04 -5.780000E-04 -7.350000E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.252760E+01 3.183000E-03 -3.255000E-03 -5.170000E-03 -6.642000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.541910E+01 1.604700E-02 -1.644100E-02 -2.634400E-02 -3.388400E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.515770E+01 5.374800E-02 -5.586500E-02 -9.197500E-02 -1.226080E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.909640E+00 1.349810E-01 -1.438070E-01 -2.428130E-01 -3.500800E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.272560E+00 2.407980E-01 -2.453650E-01 -3.418720E-01 -3.191570E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.549360E+00 3.099540E-01 -2.370140E-01 -2.695400E-02 7.228530E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.170940E-01 3.033480E-01 1.682100E-02 6.038520E-01 4.559420E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.193100E-01 2.162990E-01 3.826800E-01 3.360190E-01 -1.058993E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.341570E-01 9.171800E-02 4.703680E-01 -5.511860E-01 1.545530E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.140000E-02 1.148600E-02 1.551630E-01 -3.272110E-01 5.780840E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.685100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.421700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
6.654000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.767600E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.151100E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.812000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2} = {
5.468300E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.332700E+00 0.000000E+00 1.000000E+00 0.000000E+00
8.520000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
5.118500E+00 1.000000E+00 0.000000E+00
1.966000E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Fe
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quadruple-zeta Basis Set for Fe
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
iron: "cc-pwCVQZ-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.327714E+07 6.000000E-05 -3.100000E-05 7.000000E-06 -2.000000E-06 -3.000000E-06 -5.000000E-06 -6.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.987888E+06 1.700000E-04 -8.800000E-05 2.100000E-05 -4.000000E-06 -9.000000E-06 -1.500000E-05 -1.700000E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.523871E+05 4.500000E-04 -2.320000E-04 5.400000E-05 -1.200000E-05 -2.400000E-05 -3.900000E-05 -4.500000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.281437E+05 1.093000E-03 -5.650000E-04 1.320000E-04 -2.900000E-05 -5.900000E-05 -9.600000E-05 -1.070000E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.180917E+04 2.613000E-03 -1.353000E-03 3.160000E-04 -6.900000E-05 -1.370000E-04 -2.240000E-04 -2.720000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.509533E+04 6.260000E-03 -3.256000E-03 7.640000E-04 -1.670000E-04 -3.440000E-04 -5.620000E-04 -5.940000E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.888438E+03 1.519500E-02 -7.948000E-03 1.869000E-03 -4.080000E-04 -7.940000E-04 -1.301000E-03 -1.690000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.442876E+03 3.657700E-02 -1.941300E-02 4.621000E-03 -1.009000E-03 -2.130000E-03 -3.475000E-03 -3.383000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.065857E+03 8.337500E-02 -4.538200E-02 1.096100E-02 -2.390000E-03 -4.544000E-03 -7.462000E-03 -1.050200E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.849096E+02 1.676340E-01 -9.679900E-02 2.436400E-02 -5.329000E-03 -1.157000E-02 -1.887000E-02 -1.644000E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.284585E+02 2.688600E-01 -1.739720E-01 4.659600E-02 -1.017800E-02 -1.848100E-02 -3.056800E-02 -4.962200E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.107453E+02 2.852350E-01 -2.350940E-01 7.137400E-02 -1.572000E-02 -3.693300E-02 -6.028900E-02 -3.654100E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.443116E+01 1.525320E-01 -1.511880E-01 4.989000E-02 -1.092000E-02 -1.152900E-02 -2.059200E-02 -9.690900E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.501096E+01 6.338100E-02 2.012780E-01 -9.958800E-02 2.206300E-02 1.922900E-02 3.578600E-02 2.140750E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.259262E+01 9.672400E-02 5.494000E-01 -3.739230E-01 8.807500E-02 2.443040E-01 4.216870E-01 2.010450E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.323202E+00 6.547000E-02 3.609330E-01 -3.489040E-01 8.365000E-02 8.270200E-02 2.092330E-01 9.699410E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.883384E+00 7.963000E-03 4.656000E-02 2.920800E-01 -8.175000E-02 -3.994500E-02 -4.975030E-01 -3.142628E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.382868E+00 -2.530000E-04 -4.016000E-03 6.871120E-01 -2.293920E-01 -1.039704E+00 -1.868319E+00 2.126705E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.322010E-01 -3.200000E-05 -4.730000E-04 3.152790E-01 -2.098240E-01 4.953030E-01 2.754584E+00 6.989570E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.492380E-01 -7.000000E-06 -2.090000E-04 1.385500E-02 3.095030E-01 1.695744E+00 -8.331090E-01 -3.729889E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.849400E-02 1.900000E-05 2.150000E-04 -3.439000E-03 5.849850E-01 -9.636980E-01 -1.231152E+00 5.145733E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.038100E-02 3.000000E-06 -2.100000E-05 2.151000E-03 2.627910E-01 -6.036830E-01 1.398649E+00 -2.527598E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.790000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.733500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
3.828205E+04 5.100000E-05 -1.800000E-05 4.000000E-06 6.000000E-06 1.300000E-05 -1.600000E-05 0.000000E+00 0.000000E+00 0.000000E+00
9.061556E+03 1.930000E-04 -6.800000E-05 1.500000E-05 2.300000E-05 4.600000E-05 -6.500000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.944450E+03 8.070000E-04 -2.850000E-04 6.200000E-05 9.600000E-05 2.060000E-04 -2.560000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.128158E+03 3.054000E-03 -1.082000E-03 2.350000E-04 3.580000E-04 7.160000E-04 -1.040000E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.803380E+02 1.059100E-02 -3.773000E-03 8.270000E-04 1.270000E-03 2.759000E-03 -3.370000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.201368E+02 3.214200E-02 -1.161100E-02 2.522000E-03 3.842000E-03 7.643000E-03 -1.124100E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.065482E+02 8.364900E-02 -3.090300E-02 6.796000E-03 1.044100E-02 2.287300E-02 -2.758200E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.374262E+01 1.771500E-01 -6.786100E-02 1.478200E-02 2.247900E-02 4.408100E-02 -6.702100E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.786318E+01 2.890860E-01 -1.153490E-01 2.565300E-02 3.959900E-02 8.998400E-02 -1.006940E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.474382E+01 3.291570E-01 -1.389140E-01 3.031300E-02 4.598300E-02 8.534000E-02 -1.703110E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.893351E+00 2.104230E-01 -4.662500E-02 1.020100E-02 1.757900E-02 7.727800E-02 -7.832300E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.179497E+00 5.517400E-02 1.946700E-01 -5.319300E-02 -8.502800E-02 -2.972450E-01 6.077450E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.165669E+00 1.511000E-03 4.040100E-01 -1.036780E-01 -1.609090E-01 -4.067180E-01 9.645760E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.097240E+00 -2.183000E-03 3.786780E-01 -1.209980E-01 -1.945280E-01 -3.121550E-01 -1.792773E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.360850E-01 -1.218000E-03 1.665960E-01 3.108000E-03 5.820500E-02 1.205255E+00 -2.628900E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.024530E-01 -8.500000E-05 1.753400E-02 3.283150E-01 6.259810E-01 1.894990E-01 1.546099E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.169500E-02 -2.000000E-06 -1.355000E-03 5.422430E-01 4.271460E-01 -8.424540E-01 -1.094969E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.261400E-02 -1.000000E-06 5.780000E-04 2.594080E-01 1.738800E-02 -1.683700E-02 -5.481900E-02 1.000000E+00 0.000000E+00 0.000000E+00
8.368700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.260100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6} = {
3.509950E+02 3.590000E-04 -3.950000E-04 -5.700000E-04 -8.190000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.036670E+02 3.185000E-03 -3.530000E-03 -5.117000E-03 -7.013000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.970430E+01 1.617600E-02 -1.794100E-02 -2.623400E-02 -3.784700E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.703100E+01 5.455300E-02 -6.146100E-02 -9.206900E-02 -1.314140E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.789020E+00 1.367300E-01 -1.583160E-01 -2.464400E-01 -4.094000E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.699550E+00 2.420240E-01 -2.693400E-01 -3.502150E-01 -2.893670E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.755320E+00 3.084870E-01 -2.412260E-01 3.073600E-02 9.175770E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.128450E-01 3.004030E-01 5.857000E-02 6.477360E-01 2.020840E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.614410E-01 2.164630E-01 4.116150E-01 2.400240E-01 -1.076167E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.513460E-01 9.433000E-02 4.361600E-01 -6.048030E-01 4.017690E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.751300E-02 1.240500E-02 1.168730E-01 -2.676860E-01 4.150380E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.496700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.892500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
7.782800E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.258400E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.364100E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.564000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2} = {
6.381600E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.771700E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.050500E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
5.896400E+00 1.000000E+00 0.000000E+00
2.344800E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Co
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quadruple-zeta Basis Set for Co
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
cobalt: "cc-pwCVQZ-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.437022E+07 6.300000E-05 -3.300000E-05 8.000000E-06 -2.000000E-06 -3.000000E-06 -6.000000E-06 -6.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.151540E+06 1.780000E-04 -9.400000E-05 2.200000E-05 -5.000000E-06 -9.000000E-06 -1.600000E-05 -1.800000E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.896257E+05 4.680000E-04 -2.460000E-04 5.700000E-05 -1.200000E-05 -2.400000E-05 -4.200000E-05 -4.700000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.386903E+05 1.130000E-03 -5.960000E-04 1.390000E-04 -3.000000E-05 -5.900000E-05 -1.020000E-04 -1.110000E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.524989E+04 2.683000E-03 -1.418000E-03 3.300000E-04 -7.000000E-05 -1.380000E-04 -2.390000E-04 -2.800000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.633762E+04 6.374000E-03 -3.382000E-03 7.910000E-04 -1.690000E-04 -3.430000E-04 -5.910000E-04 -6.050000E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.373073E+03 1.533800E-02 -8.185000E-03 1.920000E-03 -4.100000E-04 -7.880000E-04 -1.367000E-03 -1.714000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.643958E+03 3.665600E-02 -1.984900E-02 4.714000E-03 -1.007000E-03 -2.085000E-03 -3.583000E-03 -3.376000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.153614E+03 8.318300E-02 -4.619100E-02 1.113300E-02 -2.376000E-03 -4.467000E-03 -7.782000E-03 -1.057100E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.248606E+02 1.668550E-01 -9.827200E-02 2.469900E-02 -5.286000E-03 -1.123700E-02 -1.927100E-02 -1.619400E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.473069E+02 2.672920E-01 -1.763040E-01 4.720600E-02 -1.009000E-02 -1.818500E-02 -3.201400E-02 -5.003700E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.199063E+02 2.833740E-01 -2.377920E-01 7.229500E-02 -1.557900E-02 -3.566900E-02 -6.091200E-02 -3.494700E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.896429E+01 1.517480E-01 -1.523860E-01 5.038300E-02 -1.079500E-02 -1.193200E-02 -2.361500E-02 -9.934100E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.713616E+01 6.524900E-02 2.036220E-01 -1.023930E-01 2.222700E-02 2.123700E-02 4.374200E-02 2.194560E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.368912E+01 1.004050E-01 5.501680E-01 -3.802180E-01 8.765700E-02 2.348300E-01 4.195750E-01 1.784260E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.882771E+00 6.723100E-02 3.578070E-01 -3.454400E-01 8.092100E-02 8.484800E-02 2.454930E-01 1.040195E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.144647E+00 8.126000E-03 4.576600E-02 3.024920E-01 -8.276100E-02 -6.156400E-02 -5.913480E-01 -3.301482E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.506266E+00 -2.610000E-04 -3.890000E-03 6.860590E-01 -2.246610E-01 -9.633490E-01 -1.772308E+00 2.345495E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.872680E-01 -3.900000E-05 -4.840000E-04 3.089540E-01 -2.015800E-01 4.435460E-01 2.679020E+00 5.436570E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.609720E-01 -8.000000E-06 -2.010000E-04 1.320600E-02 3.017660E-01 1.599495E+00 -7.274990E-01 -3.576126E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.301700E-02 1.400000E-05 1.790000E-04 -3.117000E-03 5.810930E-01 -7.695260E-01 -1.274708E+00 4.942109E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.207100E-02 1.000000E-06 -2.600000E-05 2.083000E-03 2.715420E-01 -7.064190E-01 1.366760E+00 -2.427247E+00 1.000000E+00 0.000000E+00 0.000000E+00
6.245100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.775200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
4.196140E+04 5.300000E-05 -1.900000E-05 4.000000E-06 7.000000E-06 1.400000E-05 1.800000E-05 0.000000E+00 0.000000E+00 0.000000E+00
9.928306E+03 1.980000E-04 -7.100000E-05 1.600000E-05 2.500000E-05 4.900000E-05 6.800000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.224971E+03 8.160000E-04 -2.910000E-04 6.400000E-05 1.030000E-04 2.170000E-04 2.720000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.235293E+03 3.054000E-03 -1.094000E-03 2.400000E-04 3.800000E-04 7.530000E-04 1.065000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.258469E+02 1.054400E-02 -3.796000E-03 8.410000E-04 1.341000E-03 2.852000E-03 3.543000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.409762E+02 3.196300E-02 -1.166700E-02 2.564000E-03 4.053000E-03 8.000000E-03 1.143100E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.166418E+02 8.327500E-02 -3.109500E-02 6.914000E-03 1.103300E-02 2.364100E-02 2.911600E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.884834E+01 1.768010E-01 -6.847300E-02 1.509700E-02 2.382200E-02 4.645900E-02 6.810500E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.052910E+01 2.892520E-01 -1.168130E-01 2.625600E-02 4.213200E-02 9.308400E-02 1.082440E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.616943E+01 3.294090E-01 -1.403400E-01 3.104800E-02 4.892600E-02 9.211300E-02 1.709700E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.664236E+00 2.103030E-01 -4.553100E-02 1.006400E-02 1.823700E-02 7.742200E-02 1.038320E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.591943E+00 5.514800E-02 1.979890E-01 -5.460200E-02 -9.277900E-02 -3.214270E-01 -7.477390E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.381048E+00 1.578000E-03 4.052460E-01 -1.063460E-01 -1.742910E-01 -4.386490E-01 -8.092780E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.206246E+00 -2.145000E-03 3.766180E-01 -1.210550E-01 -1.949580E-01 -2.191060E-01 1.837364E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.888220E-01 -1.188000E-03 1.642500E-01 6.313000E-03 8.664400E-02 1.179445E+00 -1.406610E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.248930E-01 -8.000000E-05 1.732600E-02 3.283220E-01 6.196070E-01 1.324390E-01 -1.439892E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.044800E-02 -3.000000E-06 -1.159000E-03 5.404380E-01 4.155170E-01 -8.109210E-01 1.049830E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.582000E-02 0.000000E+00 5.260000E-04 2.615400E-01 2.007600E-02 -2.504700E-02 6.708100E-02 1.000000E+00 0.000000E+00 0.000000E+00
9.415000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.575800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6} = {
3.715660E+02 3.980000E-04 -4.600000E-04 -6.110000E-04 -9.190000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.101150E+02 3.481000E-03 -4.061000E-03 -5.416000E-03 -7.597000E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.242550E+01 1.736200E-02 -2.025800E-02 -2.723500E-02 -4.101100E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.833690E+01 5.768200E-02 -6.858200E-02 -9.420800E-02 -1.379990E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.457300E+00 1.418110E-01 -1.734630E-01 -2.495960E-01 -4.392740E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.041790E+00 2.456560E-01 -2.858720E-01 -3.440740E-01 -2.345360E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.926030E+00 3.075020E-01 -2.288420E-01 8.303200E-02 9.736790E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.942810E-01 2.955950E-01 1.000240E-01 6.510980E-01 7.504000E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.979880E-01 2.121670E-01 4.213280E-01 1.778030E-01 -1.030668E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.665000E-01 9.289600E-02 4.054680E-01 -6.155820E-01 4.434900E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.302500E-02 1.244200E-02 1.025170E-01 -2.569250E-01 3.813660E-01 1.000000E+00 0.000000E+00 0.000000E+00
6.274800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.309700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
8.972400E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.777300E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.590200E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.363000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2} = {
7.337700E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.225400E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.251000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
6.717200E+00 1.000000E+00 0.000000E+00
2.748500E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Ni
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quadruple-zeta Basis Set for Ni
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
nickel: "cc-pwCVQZ-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.550302E+07 6.800000E-05 -3.100000E-05 8.000000E-06 -2.000000E-06 -4.000000E-06 -6.000000E-06 -7.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.321071E+06 1.920000E-04 -8.700000E-05 2.300000E-05 -5.000000E-06 -1.000000E-05 -1.700000E-05 -1.900000E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.281802E+05 5.030000E-04 -2.280000E-04 6.000000E-05 -1.300000E-05 -2.600000E-05 -4.500000E-05 -5.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.496040E+05 1.208000E-03 -5.490000E-04 1.450000E-04 -3.100000E-05 -6.300000E-05 -1.080000E-04 -1.170000E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.880907E+04 2.849000E-03 -1.297000E-03 3.430000E-04 -7.300000E-05 -1.460000E-04 -2.530000E-04 -2.940000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.762239E+04 6.715000E-03 -3.072000E-03 8.140000E-04 -1.730000E-04 -3.590000E-04 -6.140000E-04 -6.290000E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.874201E+03 1.602600E-02 -7.379000E-03 1.960000E-03 -4.150000E-04 -8.240000E-04 -1.433000E-03 -1.769000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.851857E+03 3.804500E-02 -1.780500E-02 4.779000E-03 -1.013000E-03 -2.147000E-03 -3.647000E-03 -3.453000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.244334E+03 8.601600E-02 -4.138400E-02 1.124100E-02 -2.381000E-03 -4.630000E-03 -8.126000E-03 -1.081100E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.661547E+02 1.724730E-01 -8.847700E-02 2.488000E-02 -5.286000E-03 -1.146600E-02 -1.933600E-02 -1.639700E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.667873E+02 2.771470E-01 -1.605330E-01 4.752200E-02 -1.008200E-02 -1.888500E-02 -3.377800E-02 -5.113200E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.293752E+02 2.968780E-01 -2.211450E-01 7.270800E-02 -1.555500E-02 -3.609100E-02 -5.973300E-02 -3.477300E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.365161E+01 1.607220E-01 -1.429300E-01 5.048700E-02 -1.072800E-02 -1.319300E-02 -2.919500E-02 -1.020090E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.933302E+01 5.320900E-02 2.105090E-01 -1.049100E-01 2.258700E-02 2.493500E-02 5.767200E-02 2.248130E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.482212E+01 6.707800E-02 5.571780E-01 -3.841580E-01 8.782300E-02 2.351510E-01 3.962980E-01 1.666290E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.460513E+00 4.510400E-02 3.587470E-01 -3.405100E-01 7.875000E-02 9.955900E-02 3.262820E-01 1.150408E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.413576E+00 5.163000E-03 4.480500E-02 3.128690E-01 -8.413100E-02 -9.912500E-02 -7.659990E-01 -3.667760E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.632884E+00 -1.680000E-04 -4.771000E-03 6.787890E-01 -2.212350E-01 -9.520230E-01 -1.595111E+00 2.908906E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.435790E-01 -8.100000E-05 -9.710000E-04 3.074190E-01 -1.943700E-01 4.790000E-01 2.605156E+00 1.233070E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.725920E-01 0.000000E+00 -2.250000E-04 1.466500E-02 2.958150E-01 1.499728E+00 -7.647690E-01 -3.256887E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.742000E-02 0.000000E+00 1.450000E-04 -3.954000E-03 5.768850E-01 -6.533590E-01 -1.174913E+00 4.630344E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.370100E-02 1.000000E-06 -4.200000E-05 2.290000E-03 2.790590E-01 -7.461110E-01 1.304732E+00 -2.307264E+00 1.000000E+00 0.000000E+00 0.000000E+00
6.751100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.857800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
4.506662E+04 5.700000E-05 -2.000000E-05 4.000000E-06 9.000000E-06 1.500000E-05 2.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.066264E+04 2.080000E-04 -7.400000E-05 1.500000E-05 3.100000E-05 5.400000E-05 7.700000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.463431E+03 8.460000E-04 -3.020000E-04 6.200000E-05 1.290000E-04 2.330000E-04 3.040000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.326624E+03 3.134000E-03 -1.126000E-03 2.270000E-04 4.670000E-04 8.060000E-04 1.171000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.647414E+02 1.076500E-02 -3.886000E-03 7.940000E-04 1.669000E-03 3.023000E-03 3.902000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.588288E+02 3.254100E-02 -1.191800E-02 2.410000E-03 4.942000E-03 8.505000E-03 1.248900E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.253115E+02 8.462000E-02 -3.170800E-02 6.501000E-03 1.370300E-02 2.497400E-02 3.201200E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.324233E+01 1.792530E-01 -6.974900E-02 1.414200E-02 2.888200E-02 4.931000E-02 7.420300E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.282406E+01 2.920770E-01 -1.185830E-01 2.460100E-02 5.250900E-02 9.771200E-02 1.186720E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.739692E+01 3.290800E-01 -1.405920E-01 2.848700E-02 5.752500E-02 9.782300E-02 1.888440E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.324394E+00 2.060500E-01 -3.918200E-02 7.973000E-03 2.334100E-02 7.479300E-02 1.042450E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.938839E+00 5.218000E-02 2.070370E-01 -5.247500E-02 -1.314790E-01 -3.728930E-01 -9.857230E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.562025E+00 7.930000E-04 4.068660E-01 -9.615000E-02 -2.125180E-01 -4.521070E-01 -5.224120E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.299294E+00 -2.497000E-03 3.672130E-01 -1.098910E-01 -2.149510E-01 -8.318100E-02 2.008485E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.346780E-01 -1.340000E-03 1.625320E-01 5.277000E-03 2.264290E-01 1.181081E+00 -6.516730E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.325994E-01 -9.600000E-05 1.794900E-02 3.160560E-01 6.390330E-01 -9.963000E-02 -1.091067E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.152300E-02 5.000000E-06 -1.610000E-03 5.414170E-01 3.129740E-01 -7.437020E-01 1.009808E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.557400E-02 -2.000000E-06 6.620000E-04 2.756610E-01 1.200400E-02 4.090000E-04 8.265000E-03 1.000000E+00 0.000000E+00 0.000000E+00
1.045400E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.915600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6} = {
4.322742E+02 3.510000E-04 -3.600000E-04 5.070000E-04 -7.300000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.274570E+02 3.116000E-03 -3.219000E-03 4.577000E-03 -6.277000E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.883096E+01 1.601100E-02 -1.654800E-02 2.354900E-02 -3.406300E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.101675E+01 5.461400E-02 -5.727100E-02 8.318700E-02 -1.184390E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.657103E+00 1.364950E-01 -1.468730E-01 2.210890E-01 -3.663900E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.603053E+00 2.389110E-01 -2.479010E-01 3.398130E-01 -3.205530E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.189244E+00 3.000020E-01 -2.234890E-01 3.907800E-02 6.939770E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.014393E+00 2.906960E-01 1.323900E-02 -5.221520E-01 4.623840E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.503525E-01 2.209770E-01 3.104770E-01 -3.950570E-01 -8.214790E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.876531E-01 1.203230E-01 4.522510E-01 3.656590E-01 -1.860170E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.047793E-02 3.336900E-02 2.588190E-01 4.874920E-01 6.643020E-01 1.000000E+00 0.000000E+00 0.000000E+00
6.886800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.569600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
1.023600E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.345800E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.845000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
6.302000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2} = {
8.480300E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.787500E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.521500E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
7.595300E+00 1.000000E+00 0.000000E+00
3.194800E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Cu
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quadruple-zeta Basis Set for Cu
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
copper: "cc-pwCVQZ-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.666549E+07 6.900000E-05 -3.900000E-05 9.000000E-06 -2.000000E-06 -3.000000E-06 -7.000000E-06 -7.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.495213E+06 1.920000E-04 -1.080000E-04 2.400000E-05 -5.000000E-06 -9.000000E-06 -1.900000E-05 -2.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.678507E+05 5.020000E-04 -2.830000E-04 6.400000E-05 -1.300000E-05 -2.400000E-05 -4.900000E-05 -5.200000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.608531E+05 1.200000E-03 -6.760000E-04 1.530000E-04 -3.100000E-05 -5.900000E-05 -1.170000E-04 -1.210000E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.248186E+04 2.812000E-03 -1.588000E-03 3.590000E-04 -7.300000E-05 -1.370000E-04 -2.720000E-04 -3.000000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.894885E+04 6.576000E-03 -3.730000E-03 8.470000E-04 -1.730000E-04 -3.320000E-04 -6.580000E-04 -6.410000E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.391655E+03 1.556300E-02 -8.880000E-03 2.024000E-03 -4.130000E-04 -7.580000E-04 -1.515000E-03 -1.783000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.066517E+03 3.666000E-02 -2.122300E-02 4.900000E-03 -1.002000E-03 -1.956000E-03 -3.859000E-03 -3.463000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.337994E+03 8.240100E-02 -4.889900E-02 1.147300E-02 -2.344000E-03 -4.214000E-03 -8.469000E-03 -1.077800E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.087830E+02 1.643320E-01 -1.033220E-01 2.534100E-02 -5.192000E-03 -1.037200E-02 -2.039200E-02 -1.632200E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.868980E+02 2.621450E-01 -1.841780E-01 4.832500E-02 -9.891000E-03 -1.714400E-02 -3.489600E-02 -5.082100E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.391530E+02 2.764660E-01 -2.462790E-01 7.389200E-02 -1.524500E-02 -3.252600E-02 -6.340800E-02 -3.445100E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.849455E+01 1.478900E-01 -1.557580E-01 5.091500E-02 -1.044900E-02 -1.201700E-02 -2.807800E-02 -1.011720E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.160108E+01 7.159900E-02 2.083890E-01 -1.083140E-01 2.256600E-02 2.396300E-02 5.705800E-02 2.246670E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.599158E+01 1.144220E-01 5.500740E-01 -3.914490E-01 8.644800E-02 2.119610E-01 4.302750E-01 1.699430E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.056510E+00 7.473300E-02 3.499800E-01 -3.369910E-01 7.533100E-02 8.428000E-02 2.973020E-01 1.113261E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.690329E+00 8.901000E-03 4.380900E-02 3.223440E-01 -8.421300E-02 -8.947200E-02 -7.723650E-01 -3.563214E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.762902E+00 -3.240000E-04 -3.669000E-03 6.829570E-01 -2.151650E-01 -8.091960E-01 -1.579862E+00 2.767509E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.012690E-01 -5.800000E-05 -5.070000E-04 2.970280E-01 -1.866230E-01 3.242170E-01 2.535085E+00 2.188800E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.842430E-01 -1.300000E-05 -1.860000E-04 1.197400E-02 2.899280E-01 1.447289E+00 -5.516530E-01 -3.266031E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.179300E-02 7.000000E-06 1.150000E-04 -2.692000E-03 5.722780E-01 -4.431320E-01 -1.312257E+00 4.560972E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.530300E-02 -3.000000E-06 -3.900000E-05 1.911000E-03 2.871010E-01 -8.818480E-01 1.281861E+00 -2.247963E+00 1.000000E+00 0.000000E+00 0.000000E+00
7.231000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.908000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
4.821841E+04 6.100000E-05 -2.200000E-05 4.000000E-06 9.000000E-06 1.700000E-05 2.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.142055E+04 2.180000E-04 -7.900000E-05 1.500000E-05 3.000000E-05 5.800000E-05 8.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.713569E+03 8.730000E-04 -3.170000E-04 6.200000E-05 1.240000E-04 2.460000E-04 2.990000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.423762E+03 3.199000E-03 -1.167000E-03 2.260000E-04 4.430000E-04 8.420000E-04 1.199000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.066041E+02 1.091500E-02 -4.002000E-03 7.840000E-04 1.574000E-03 3.131000E-03 3.744000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.782564E+02 3.286500E-02 -1.222800E-02 2.370000E-03 4.634000E-03 8.787000E-03 1.270800E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.348449E+02 8.525800E-02 -3.246300E-02 6.388000E-03 1.284400E-02 2.570900E-02 3.033200E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.812254E+01 1.802690E-01 -7.129400E-02 1.385900E-02 2.697000E-02 5.075200E-02 7.598300E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.540088E+01 2.930290E-01 -1.210220E-01 2.411400E-02 4.912000E-02 1.002550E-01 1.085020E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.879029E+01 3.282030E-01 -1.421450E-01 2.757100E-02 5.299300E-02 1.005250E-01 2.051540E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.008356E+01 2.037720E-01 -3.636800E-02 7.097000E-03 2.061700E-02 7.335000E-02 5.701500E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.346120E+00 5.146100E-02 2.125470E-01 -5.192400E-02 -1.226650E-01 -3.887260E-01 -9.117820E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.775228E+00 1.373000E-03 4.098670E-01 -9.260400E-02 -1.911910E-01 -4.495470E-01 -5.409620E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.407564E+00 -1.893000E-03 3.653240E-01 -1.055640E-01 -2.074430E-01 -7.661700E-02 1.949762E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.872130E-01 -1.034000E-03 1.559160E-01 6.378000E-03 1.926460E-01 1.182070E+00 -5.880390E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.473970E-01 -6.000000E-05 1.549700E-02 3.117760E-01 6.490010E-01 -9.965900E-02 -1.130224E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.618700E-02 0.000000E+00 -1.545000E-03 5.407510E-01 3.287320E-01 -7.171210E-01 1.044146E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.694800E-02 -1.000000E-06 5.930000E-04 2.820740E-01 1.000400E-02 5.455000E-03 1.280000E-04 1.000000E+00 0.000000E+00 0.000000E+00
1.192180E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.232500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6} = {
5.563170E+02 2.610000E-04 -3.240000E-04 3.890000E-04 -6.030000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.636920E+02 2.344000E-03 -2.918000E-03 3.534000E-03 -5.054000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.279730E+01 1.248600E-02 -1.559400E-02 1.893600E-02 -2.932000E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.724780E+01 4.428200E-02 -5.596100E-02 6.892800E-02 -1.016320E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.262980E+01 1.159340E-01 -1.518160E-01 1.972720E-01 -3.526730E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.103410E+00 2.174500E-01 -2.797870E-01 3.487360E-01 -4.213890E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.965448E+00 2.914210E-01 -2.715330E-01 5.970300E-02 7.343300E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.412653E+00 2.983570E-01 1.809000E-02 -5.596990E-01 5.564940E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.498450E-01 2.379860E-01 3.562040E-01 -3.880260E-01 -9.765450E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.837010E-01 1.332530E-01 4.201600E-01 4.383270E-01 -8.991300E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.133290E-01 3.512400E-02 1.937780E-01 4.888630E-01 6.543320E-01 1.000000E+00 0.000000E+00 0.000000E+00
8.480400E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.455300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
1.194630E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.034500E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.121700E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
7.284000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2} = {
9.593400E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.308300E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.749400E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
8.570400E+00 1.000000E+00 0.000000E+00
3.729300E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Zn
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quadruple-zeta Basis Set for Zn
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
zinc: "cc-pwCVQZ-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.785293E+07 7.900000E-05 -2.500000E-05 9.000000E-06 -2.000000E-06 -5.000000E-06 7.000000E-06 -1.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.673038E+06 2.200000E-04 -6.900000E-05 2.600000E-05 -5.000000E-06 -1.500000E-05 2.100000E-05 -2.800000E-05 0.000000E+00 0.000000E+00 0.000000E+00
6.083244E+05 5.730000E-04 -1.810000E-04 6.900000E-05 -1.400000E-05 -3.900000E-05 5.400000E-05 -7.300000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.723176E+05 1.364000E-03 -4.320000E-04 1.640000E-04 -3.300000E-05 -9.300000E-05 1.270000E-04 -1.710000E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.622269E+04 3.179000E-03 -1.008000E-03 3.820000E-04 -7.700000E-05 -2.130000E-04 2.990000E-04 -4.140000E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.029985E+04 7.382000E-03 -2.358000E-03 8.950000E-04 -1.820000E-04 -5.170000E-04 6.950000E-04 -9.140000E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.918871E+03 1.734300E-02 -5.588000E-03 2.122000E-03 -4.290000E-04 -1.158000E-03 1.670000E-03 -2.374000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.285340E+03 4.062900E-02 -1.337700E-02 5.103000E-03 -1.036000E-03 -3.017000E-03 3.940000E-03 -5.012000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.433524E+03 9.112800E-02 -3.110600E-02 1.188800E-02 -2.405000E-03 -6.328000E-03 9.446000E-03 -1.390700E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.522889E+02 1.824150E-01 -6.758200E-02 2.618600E-02 -5.337000E-03 -1.599200E-02 2.015200E-02 -2.451700E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.074360E+02 2.944610E-01 -1.266200E-01 4.980500E-02 -1.009000E-02 -2.538300E-02 4.047100E-02 -6.337000E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.491466E+02 3.208580E-01 -1.842860E-01 7.596600E-02 -1.567100E-02 -5.087800E-02 5.821100E-02 -6.185200E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.345108E+01 1.763940E-01 -1.210030E-01 5.176600E-02 -1.040000E-02 -1.479300E-02 4.809200E-02 -1.068480E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.392562E+01 2.695000E-02 2.220190E-01 -1.129780E-01 2.312600E-02 3.055700E-02 -1.061780E-01 2.254310E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.718947E+01 -1.462000E-03 5.609470E-01 -4.012980E-01 8.994500E-02 3.475700E-01 -3.822290E-01 5.674800E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.666595E+00 9.880000E-04 3.524860E-01 -3.347370E-01 7.351200E-02 1.094030E-01 -5.135870E-01 1.010752E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.972505E+00 -4.540000E-04 4.543300E-02 3.331000E-01 -8.500300E-02 -2.208400E-01 1.535796E+00 -5.561170E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.894665E+00 1.670000E-04 5.200000E-05 6.889720E-01 -2.289690E-01 -1.304411E+00 6.749030E-01 6.991500E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.593850E-01 -6.700000E-05 1.009000E-03 2.848640E-01 -1.810930E-01 1.066357E+00 -2.542236E+00 -3.542460E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.952560E-01 2.100000E-05 -1.180000E-04 8.244000E-03 3.479990E-01 1.427174E+00 2.336824E+00 3.952800E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.585400E-02 -1.500000E-05 8.900000E-05 -3.093000E-03 5.700400E-01 -1.261361E+00 -9.072220E-01 1.626683E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.678100E-02 5.000000E-06 -2.800000E-05 7.950000E-04 2.366770E-01 -1.992220E-01 -4.593710E-01 -1.317716E+00 1.000000E+00 0.000000E+00 0.000000E+00
8.575100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.247500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8} = {
5.286793E+04 6.300000E-05 -2.400000E-05 4.000000E-06 8.000000E-06 1.700000E-05 -2.200000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.251179E+04 2.210000E-04 -8.300000E-05 1.500000E-05 2.700000E-05 5.800000E-05 -8.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.065286E+03 8.710000E-04 -3.270000E-04 6.100000E-05 1.090000E-04 2.460000E-04 -2.860000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.557595E+03 3.155000E-03 -1.191000E-03 2.180000E-04 3.850000E-04 8.210000E-04 -1.185000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.632892E+02 1.071400E-02 -4.065000E-03 7.550000E-04 1.354000E-03 3.090000E-03 -3.493000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.041561E+02 3.222800E-02 -1.240200E-02 2.276000E-03 4.008000E-03 8.500000E-03 -1.253200E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.473680E+02 8.377000E-02 -3.297600E-02 6.153000E-03 1.105500E-02 2.541700E-02 -2.813700E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.445469E+01 1.778440E-01 -7.268300E-02 1.339000E-02 2.349100E-02 4.921000E-02 -7.600000E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.871493E+01 2.905790E-01 -1.239840E-01 2.346700E-02 4.257700E-02 1.006690E-01 -9.850600E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.057022E+01 3.275000E-01 -1.462900E-01 2.689200E-02 4.686100E-02 9.650900E-02 -2.143670E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.105425E+01 2.059230E-01 -4.022800E-02 7.442000E-03 1.772200E-02 8.192700E-02 -2.651100E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.874661E+00 5.491400E-02 2.098190E-01 -4.977600E-02 -1.003030E-01 -3.834010E-01 7.728880E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.052936E+00 4.909000E-03 4.113650E-01 -8.906300E-02 -1.633930E-01 -4.182030E-01 6.874980E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.547225E+00 9.730000E-04 3.688220E-01 -1.028810E-01 -1.893930E-01 -1.677070E-01 -1.874844E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.541510E-01 1.840000E-04 1.542010E-01 4.221000E-03 1.172440E-01 1.194809E+00 3.864500E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.655530E-01 5.000000E-05 1.414200E-02 3.049800E-01 6.469500E-01 -1.921000E-03 1.243615E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.019080E-01 -1.200000E-05 -1.504000E-03 5.410500E-01 3.799520E-01 -7.337660E-01 -1.072597E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.862300E-02 3.000000E-06 5.700000E-04 2.914200E-01 9.021000E-03 1.051500E-02 3.215000E-03 1.000000E+00 0.000000E+00 0.000000E+00
1.265890E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.445200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6} = {
6.900847E+02 2.080000E-04 -2.900000E-04 -3.220000E-04 4.570000E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.023066E+02 1.880000E-03 -2.630000E-03 -2.980000E-03 3.791000E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.744594E+01 1.031500E-02 -1.453400E-02 -1.635300E-02 2.303600E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.368378E+01 3.793400E-02 -5.393300E-02 -6.167300E-02 8.120200E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.566998E+01 1.028900E-01 -1.524270E-01 -1.858900E-01 2.937930E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.622470E+00 2.026810E-01 -3.000970E-01 -3.750080E-01 4.477370E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.749978E+00 2.845300E-01 -3.103010E-01 -4.018200E-02 -6.033540E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.818151E+00 3.024300E-01 2.185700E-02 6.109590E-01 -6.904040E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.555970E-01 2.489250E-01 3.961220E-01 3.386520E-01 9.760680E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.838420E-01 1.422960E-01 3.968090E-01 -4.891340E-01 2.286070E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.579520E-01 3.782000E-02 1.396290E-01 -4.651830E-01 -8.074580E-01 1.000000E+00 0.000000E+00 0.000000E+00
9.210600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.196600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
1.314920E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.620600E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.402500E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
8.403000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2} = {
1.076220E+01 1.000000E+00 0.000000E+00 0.000000E+00
4.901000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.037800E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
9.605600E+00 1.000000E+00 0.000000E+00
4.339600E+00 0.000000E+00 1.000000E+00
})
]
)
|