/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcvqz-nr.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)
% Nonrelativistic 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-NR": [
(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 1.981292E-06 -1.147926E-06 2.221960E-07 -5.350285E-08 -9.140993E-08 -1.445075E-07 -1.607992E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.260312E+06 1.540697E-05 -8.929259E-06 1.729799E-06 -4.164419E-07 -7.270775E-07 -1.167681E-06 -1.216461E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.867984E+05 8.106065E-05 -4.696382E-05 9.088001E-06 -2.188499E-06 -3.702449E-06 -5.810201E-06 -6.659894E-06 0.000000E+00 0.000000E+00 0.000000E+00
8.123469E+04 3.423943E-04 -1.985315E-04 3.848622E-05 -9.264628E-06 -1.633468E-05 -2.641620E-05 -2.670499E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.650311E+04 1.246990E-03 -7.230932E-04 1.399997E-04 -3.371711E-05 -5.642360E-05 -8.781407E-05 -1.039947E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.568701E+03 4.056425E-03 -2.358822E-03 4.585975E-04 -1.103886E-04 -1.968190E-04 -3.207912E-04 -3.133995E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.732497E+03 1.200596E-02 -7.008148E-03 1.364588E-03 -3.287051E-04 -5.428811E-04 -8.363750E-04 -1.029884E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.548422E+03 3.235944E-02 -1.912407E-02 3.773739E-03 -9.084250E-04 -1.642692E-03 -2.703640E-03 -2.530633E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.755420E+02 7.819972E-02 -4.728922E-02 9.493887E-03 -2.288204E-03 -3.709752E-03 -5.633960E-03 -7.335917E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.072522E+02 1.617396E-01 -1.032480E-01 2.174611E-02 -5.238462E-03 -9.699229E-03 -1.622651E-02 -1.414587E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.446672E+02 2.618480E-01 -1.861960E-01 4.228528E-02 -1.021547E-02 -1.589350E-02 -2.336426E-02 -3.451496E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.004387E+01 2.748284E-01 -2.480547E-01 6.540610E-02 -1.581707E-02 -3.149937E-02 -5.523292E-02 -3.859251E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.432250E+01 1.419647E-01 -1.614781E-01 4.759732E-02 -1.162945E-02 -1.153920E-02 -8.807771E-03 -5.560506E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.561224E+01 7.046176E-02 1.779183E-01 -8.160330E-02 2.013432E-02 1.426789E-02 -2.060869E-04 1.025062E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.743722E+00 1.288392E-01 5.324076E-01 -3.283980E-01 8.405086E-02 1.977719E-01 3.882857E-01 2.265527E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.844260E+00 9.269352E-02 3.752830E-01 -3.654561E-01 9.848250E-02 9.493216E-02 9.743430E-02 6.017289E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.719766E+00 1.229949E-02 5.198123E-02 2.102218E-01 -6.838523E-02 2.678950E-02 6.858569E-03 -1.402974E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.325230E-01 -4.588239E-04 -4.029053E-03 6.856793E-01 -2.353627E-01 -9.351082E-01 -2.321570E+00 -8.478364E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.855640E-01 1.722703E-04 3.794092E-04 3.684308E-01 -2.776984E-01 1.820725E-01 2.666580E+00 3.094789E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.670000E-02 -5.410745E-05 -4.006692E-04 2.050798E-02 2.987423E-01 2.077423E+00 1.898281E-01 -5.792733E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.777800E-02 4.892875E-05 3.219248E-04 -6.410776E-03 6.193723E-01 -1.113944E+00 -2.684065E+00 6.944158E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.236300E-02 -9.555437E-06 -7.690632E-05 3.021766E-03 2.563270E-01 -6.910434E-01 2.043701E+00 -3.006484E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.134300E+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
1.736900E+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 1.200000E-05 -4.000000E-06 1.000000E-06 1.000000E-06 2.000000E-06 -2.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
5.357545E+03 1.070000E-04 -3.500000E-05 9.000000E-06 1.000000E-05 2.000000E-05 -2.900000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.740373E+03 6.250000E-04 -2.050000E-04 5.000000E-05 6.000000E-05 1.280000E-04 -1.300000E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.666163E+02 2.830000E-03 -9.320000E-04 2.270000E-04 2.740000E-04 5.340000E-04 -7.520000E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.836384E+02 1.053000E-02 -3.484000E-03 8.530000E-04 1.025000E-03 2.164000E-03 -2.212000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.297976E+02 3.288100E-02 -1.101900E-02 2.686000E-03 3.250000E-03 6.307000E-03 -8.893000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.267956E+01 8.588400E-02 -2.941500E-02 7.225000E-03 8.674000E-03 1.837700E-02 -1.826200E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.150441E+01 1.800300E-01 -6.371300E-02 1.559000E-02 1.886600E-02 3.601600E-02 -5.304100E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.623525E+01 2.892240E-01 -1.060850E-01 2.630300E-02 3.146600E-02 6.943000E-02 -5.993900E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.518324E+00 3.279100E-01 -1.286380E-01 3.177700E-02 3.866300E-02 7.194900E-02 -1.556420E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.519005E+00 2.101980E-01 -5.301200E-02 1.248300E-02 1.492300E-02 5.778900E-02 9.572000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.366591E+00 5.468000E-02 1.740260E-01 -5.262700E-02 -5.967000E-02 -1.752840E-01 9.189800E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.215235E+00 1.853000E-03 3.925500E-01 -1.140250E-01 -1.347060E-01 -3.373290E-01 1.256710E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.143480E-01 -1.417000E-03 3.965140E-01 -1.463710E-01 -1.728090E-01 -5.644270E-01 -1.011115E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.007450E-01 -9.530000E-04 1.765440E-01 -1.386300E-02 -8.069800E-02 1.163380E+00 -1.368836E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.260040E-01 -5.100000E-05 1.911100E-02 3.524440E-01 5.542640E-01 5.658350E-01 2.377782E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.484000E-02 -2.100000E-05 7.500000E-05 5.504540E-01 5.500070E-01 -9.715060E-01 -1.153984E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.355700E-02 4.000000E-06 3.040000E-04 2.261050E-01 3.853300E-02 -8.536100E-02 -2.094090E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.067800E+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
9.987000E-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} = {
1.454680E+02 4.940000E-04 -5.050000E-04 -6.670000E-04 8.360000E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.341880E+01 4.198000E-03 -4.293000E-03 -5.593000E-03 8.495000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.657680E+01 1.896700E-02 -1.947500E-02 -2.599000E-02 3.348100E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.971110E+00 5.840800E-02 -6.063100E-02 -7.914000E-02 1.270110E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.133470E+00 1.376050E-01 -1.436610E-01 -1.936220E-01 2.482810E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.457680E+00 2.314700E-01 -2.292940E-01 -2.899810E-01 4.455630E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.745380E-01 2.965300E-01 -2.619730E-01 -1.702510E-01 -5.406450E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.051620E-01 3.052000E-01 -5.300600E-02 6.126870E-01 -8.783940E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.341130E-01 2.380750E-01 4.119990E-01 4.817940E-01 1.443118E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.727000E-02 1.073860E-01 4.831900E-01 -6.794480E-01 -4.690810E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.335400E-02 1.173300E-02 1.071880E-01 -2.771730E-01 -3.989850E-01 1.000000E+00 0.000000E+00 0.000000E+00
2.137400E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
9.795000E-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} = {
2.775000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.059700E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.046000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.125000E-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} = {
2.492800E+00 1.000000E+00 0.000000E+00 0.000000E+00
9.149000E-01 0.000000E+00 1.000000E+00 0.000000E+00
2.573000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
2.051600E+00 1.000000E+00 0.000000E+00
5.016000E-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)
% Nonrelativistic 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-NR": [
(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 1.967884E-06 -1.130007E-06 2.252735E-07 -5.318433E-08 -9.711872E-08 -1.533644E-07 -1.764526E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.394971E+06 1.530198E-05 -8.789416E-06 1.753631E-06 -4.139855E-07 -7.733970E-07 -1.234295E-06 -1.314401E-06 0.000000E+00 0.000000E+00 0.000000E+00
3.174531E+05 8.050403E-05 -4.622623E-05 9.213052E-06 -2.175153E-06 -3.931052E-06 -6.177188E-06 -7.355464E-06 0.000000E+00 0.000000E+00 0.000000E+00
8.992100E+04 3.400302E-04 -1.954047E-04 3.901242E-05 -9.209567E-06 -1.738323E-05 -2.787253E-05 -2.863762E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.933816E+04 1.238349E-03 -7.117000E-04 1.419184E-04 -3.350761E-05 -5.986536E-05 -9.355199E-05 -1.156551E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.059266E+04 4.028475E-03 -2.321755E-03 4.648635E-04 -1.097393E-04 -2.095853E-04 -3.378352E-04 -3.330732E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.132056E+03 1.192508E-02 -6.899511E-03 1.383544E-03 -3.267006E-04 -5.756482E-04 -8.935475E-04 -1.155156E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.714235E+03 3.215601E-02 -1.883765E-02 3.827354E-03 -9.036567E-04 -1.751595E-03 -2.842353E-03 -2.659832E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.479151E+02 7.778620E-02 -4.663976E-02 9.639191E-03 -2.277257E-03 -3.935120E-03 -6.052332E-03 -8.332036E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.401991E+02 1.612030E-01 -1.020764E-01 2.211719E-02 -5.226756E-03 -1.038490E-02 -1.704690E-02 -1.462611E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.602060E+02 2.618826E-01 -1.848693E-01 4.314954E-02 -1.021707E-02 -1.691100E-02 -2.549806E-02 -4.030890E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.758851E+01 2.766541E-01 -2.479601E-01 6.703481E-02 -1.591468E-02 -3.410989E-02 -5.791149E-02 -3.745842E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.804489E+01 1.442968E-01 -1.634863E-01 4.946424E-02 -1.182814E-02 -1.220437E-02 -1.271791E-02 -7.375959E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.735362E+01 6.993131E-02 1.779147E-01 -8.333456E-02 2.011999E-02 1.397535E-02 6.260762E-03 1.443268E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.642062E+00 1.259449E-01 5.351738E-01 -3.384435E-01 8.526584E-02 2.176212E-01 4.080306E-01 2.119031E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.304404E+00 9.025830E-02 3.752822E-01 -3.674069E-01 9.693489E-02 9.532708E-02 1.284258E-01 7.474187E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.937718E+00 1.200401E-02 5.217038E-02 2.247056E-01 -7.082672E-02 1.782524E-02 -1.231286E-01 -2.031080E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.365940E-01 -3.976168E-04 -3.863192E-03 6.878815E-01 -2.359740E-01 -1.016342E+00 -2.267331E+00 1.922693E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.326240E-01 1.425444E-04 2.845374E-04 3.594435E-01 -2.629613E-01 3.107026E-01 2.807507E+00 2.287768E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.073520E-01 -4.196664E-05 -3.500414E-04 1.933695E-02 3.011214E-01 1.991786E+00 -3.028009E-01 -5.168135E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.203400E-02 4.824213E-05 3.192906E-04 -5.997819E-03 6.125074E-01 -1.142955E+00 -2.071227E+00 6.460323E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.403800E-02 -4.676898E-06 -5.613970E-05 2.828064E-03 2.571368E-01 -6.206923E-01 1.803625E+00 -2.915551E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.026300E+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
1.045700E+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 1.200000E-05 -4.000000E-06 1.000000E-06 1.000000E-06 2.000000E-06 -3.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
6.042243E+03 1.040000E-04 -3.500000E-05 8.000000E-06 1.000000E-05 2.000000E-05 -2.800000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.962653E+03 6.070000E-04 -2.030000E-04 4.900000E-05 6.100000E-05 1.260000E-04 -1.340000E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.517338E+02 2.751000E-03 -9.250000E-04 2.210000E-04 2.750000E-04 5.260000E-04 -7.360000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.198833E+02 1.026600E-02 -3.470000E-03 8.360000E-04 1.034000E-03 2.151000E-03 -2.293000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.464300E+02 3.218000E-02 -1.102000E-02 2.641000E-03 3.283000E-03 6.257000E-03 -8.752000E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.074861E+01 8.448600E-02 -2.957700E-02 7.151000E-03 8.829000E-03 1.845500E-02 -1.922600E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.559088E+01 1.783320E-01 -6.457400E-02 1.553000E-02 1.930800E-02 3.624700E-02 -5.258900E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.836893E+01 2.885740E-01 -1.084580E-01 2.647900E-02 3.261200E-02 7.092000E-02 -6.589400E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.658655E+00 3.287580E-01 -1.319100E-01 3.198000E-02 3.997700E-02 7.182700E-02 -1.481120E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.136730E+00 2.115410E-01 -5.308900E-02 1.256100E-02 1.529900E-02 5.920100E-02 -2.412400E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.698872E+00 5.551900E-02 1.781250E-01 -5.299400E-02 -6.262000E-02 -1.842720E-01 1.769790E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.389703E+00 2.020000E-03 3.957010E-01 -1.130390E-01 -1.382880E-01 -3.296530E-01 1.158428E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.031630E-01 -1.429000E-03 3.927280E-01 -1.436980E-01 -1.763480E-01 -5.457640E-01 -9.634580E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.441230E-01 -9.410000E-04 1.744770E-01 -1.033600E-02 -5.540400E-02 1.145431E+00 -1.324508E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.413610E-01 -5.300000E-05 1.894600E-02 3.547360E-01 5.592910E-01 5.526250E-01 2.291373E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.086300E-02 -1.700000E-05 -3.280000E-04 5.481010E-01 5.331150E-01 -9.642600E-01 -1.112932E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.590700E-02 3.000000E-06 3.760000E-04 2.252960E-01 3.817200E-02 -8.824000E-02 -2.156310E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.814000E+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
1.216600E+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} = {
1.969490E+02 3.820000E-04 -3.880000E-04 -6.220000E-04 -6.960000E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.883720E+01 3.368000E-03 -3.428000E-03 -5.493000E-03 -7.089000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.256540E+01 1.624200E-02 -1.659800E-02 -2.696800E-02 -3.101300E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.575660E+00 5.237700E-02 -5.417200E-02 -8.953300E-02 -1.200550E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.318590E+00 1.299280E-01 -1.366600E-01 -2.283740E-01 -2.789100E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.023270E+00 2.312330E-01 -2.294490E-01 -3.312580E-01 -3.789610E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.467780E-01 3.035610E-01 -2.549950E-01 -1.063490E-01 5.737430E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.338760E-01 3.092680E-01 -4.766100E-02 6.310360E-01 7.279500E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.922740E-01 2.316440E-01 3.948800E-01 3.966210E-01 -1.297656E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.150200E-02 1.015400E-01 4.964530E-01 -6.180090E-01 3.203760E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.228500E-02 1.168400E-02 1.257560E-01 -2.695920E-01 5.230100E-01 1.000000E+00 0.000000E+00 0.000000E+00
2.790500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.376500E+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} = {
3.738100E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.495700E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.985000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.821000E-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} = {
3.218500E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.274600E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.002000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
2.791900E+00 1.000000E+00 0.000000E+00
8.721000E-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)
% Nonrelativistic 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-NR": [
(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 1.966291E-06 -1.100923E-06 2.278854E-07 -5.275948E-08 -1.003479E-07 -1.592148E-07 -1.885199E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.534920E+06 1.528967E-05 -8.563250E-06 1.773942E-06 -4.107129E-07 -7.997061E-07 -1.278305E-06 -1.394550E-06 0.000000E+00 0.000000E+00 0.000000E+00
3.493009E+05 8.043932E-05 -4.503678E-05 9.319992E-06 -2.157711E-06 -4.060397E-06 -6.420097E-06 -7.881519E-06 0.000000E+00 0.000000E+00 0.000000E+00
9.894205E+04 3.397617E-04 -1.903808E-04 3.946449E-05 -9.137220E-06 -1.798070E-05 -2.883633E-05 -3.027981E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.228136E+04 1.237405E-03 -6.934284E-04 1.435720E-04 -3.323885E-05 -6.181370E-05 -9.735890E-05 -1.243160E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.165527E+04 4.025740E-03 -2.262429E-03 4.702911E-04 -1.088925E-04 -2.168915E-04 -3.491402E-04 -3.507231E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.546548E+03 1.191912E-02 -6.724991E-03 1.399998E-03 -3.241407E-04 -5.942417E-04 -9.316194E-04 -1.246440E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.886185E+03 3.215431E-02 -1.837325E-02 3.874111E-03 -8.972319E-04 -1.814506E-03 -2.934959E-03 -2.787420E-03 0.000000E+00 0.000000E+00 0.000000E+00
8.229417E+02 7.785452E-02 -4.555260E-02 9.765942E-03 -2.262105E-03 -4.064807E-03 -6.333703E-03 -9.045618E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.743439E+02 1.616367E-01 -9.996969E-02 2.244179E-02 -5.203068E-03 -1.079223E-02 -1.760698E-02 -1.522967E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.763069E+02 2.634194E-01 -1.819111E-01 4.390091E-02 -1.019123E-02 -1.752264E-02 -2.696848E-02 -4.437496E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.540661E+01 2.799986E-01 -2.458744E-01 6.843462E-02 -1.594820E-02 -3.573873E-02 -5.982079E-02 -3.793507E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.190435E+01 1.473474E-01 -1.638089E-01 5.096500E-02 -1.193588E-02 -1.263079E-02 -1.545613E-02 -8.564216E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.915525E+01 6.826405E-02 1.795843E-01 -8.535940E-02 2.018344E-02 1.393494E-02 1.103001E-02 1.715635E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.571617E+00 1.194436E-01 5.389547E-01 -3.474804E-01 8.610071E-02 2.305046E-01 4.234006E-01 2.192374E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.780086E+00 8.507582E-02 3.749098E-01 -3.672368E-01 9.487917E-02 9.365740E-02 1.454088E-01 8.190393E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.161860E+00 1.125814E-02 5.200269E-02 2.385408E-01 -7.309753E-02 7.828960E-03 -2.197140E-01 -2.439698E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.042711E+00 -3.353521E-04 -3.775873E-03 6.888178E-01 -2.349632E-01 -1.053854E+00 -2.194329E+00 9.048685E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.802820E-01 1.070571E-04 1.686888E-04 3.509919E-01 -2.500297E-01 3.865591E-01 2.857441E+00 1.706923E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.176380E-01 -2.979622E-05 -3.063802E-04 1.826144E-02 3.026096E-01 1.925783E+00 -5.832475E-01 -4.675814E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.617400E-02 4.672816E-05 3.238096E-04 -5.541134E-03 6.061635E-01 -1.146429E+00 -1.692845E+00 6.048734E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.566100E-02 -3.321273E-08 -3.672244E-05 2.713002E-03 2.583574E-01 -5.799093E-01 1.642726E+00 -2.815697E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.431600E+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
1.277600E+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 1.100000E-05 -4.000000E-06 1.000000E-06 1.000000E-06 2.000000E-06 -3.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
6.757191E+03 1.010000E-04 -3.400000E-05 8.000000E-06 1.000000E-05 2.000000E-05 -2.900000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.194652E+03 5.920000E-04 -2.020000E-04 4.900000E-05 6.000000E-05 1.290000E-04 -1.410000E-04 0.000000E+00 0.000000E+00 0.000000E+00
8.405257E+02 2.690000E-03 -9.200000E-04 2.210000E-04 2.750000E-04 5.360000E-04 -7.730000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.576666E+02 1.006300E-02 -3.459000E-03 8.380000E-04 1.033000E-03 2.203000E-03 -2.422000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.637534E+02 3.165400E-02 -1.102500E-02 2.656000E-03 3.296000E-03 6.428000E-03 -9.267000E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.914466E+01 8.347800E-02 -2.973200E-02 7.233000E-03 8.896000E-03 1.907100E-02 -2.055500E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.983858E+01 1.772260E-01 -6.534900E-02 1.580800E-02 1.961300E-02 3.771200E-02 -5.648500E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.058536E+01 2.883980E-01 -1.105270E-01 2.717200E-02 3.331800E-02 7.426700E-02 -7.149300E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.084307E+01 3.294320E-01 -1.345370E-01 3.280100E-02 4.100900E-02 7.526000E-02 -1.577910E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.777969E+00 2.121300E-01 -5.243700E-02 1.233800E-02 1.495900E-02 6.099800E-02 -2.155200E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.043170E+00 5.588200E-02 1.822160E-01 -5.541800E-02 -6.425600E-02 -2.009760E-01 2.379500E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.570239E+00 2.097000E-03 3.980180E-01 -1.156040E-01 -1.418170E-01 -3.453430E-01 1.131837E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.949750E-01 -1.471000E-03 3.891530E-01 -1.390920E-01 -1.739660E-01 -5.018350E-01 -1.089180E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.889800E-01 -9.480000E-04 1.727170E-01 6.820000E-04 -4.113200E-02 1.143631E+00 -1.125773E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.573270E-01 -5.500000E-05 1.874600E-02 3.520090E-01 5.639950E-01 5.044870E-01 2.168189E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.656600E-02 -1.300000E-05 -5.940000E-04 5.422050E-01 5.238960E-01 -9.441030E-01 -1.110263E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.786100E-02 2.000000E-06 4.220000E-04 2.313580E-01 3.568900E-02 -7.577800E-02 -1.840100E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.639500E+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
1.430200E+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} = {
2.380090E+02 3.500000E-04 -3.700000E-04 -5.750000E-04 7.340000E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.118960E+01 3.130000E-03 -3.317000E-03 -5.157000E-03 7.258000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.739460E+01 1.547800E-02 -1.647400E-02 -2.592900E-02 3.395800E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.171730E+01 5.082900E-02 -5.483900E-02 -8.805900E-02 1.298550E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.324800E+00 1.275480E-01 -1.408390E-01 -2.311790E-01 3.316480E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.516980E+00 2.304470E-01 -2.395530E-01 -3.383520E-01 3.569830E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.190750E+00 3.040580E-01 -2.519100E-01 -8.503000E-02 -6.934390E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.518090E-01 3.083660E-01 -2.610600E-02 6.267990E-01 -5.768500E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.469260E-01 2.290220E-01 3.877700E-01 3.834730E-01 1.228029E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.051000E-01 1.013600E-01 4.867240E-01 -6.102620E-01 -3.167410E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.139300E-02 1.296100E-02 1.342240E-01 -2.841040E-01 -4.942840E-01 1.000000E+00 0.000000E+00 0.000000E+00
3.451200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.777500E+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} = {
4.726100E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.937600E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
7.944000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.550000E-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} = {
3.982500E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.647800E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.645000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
3.678300E+00 1.000000E+00 0.000000E+00
1.316500E+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)
% Nonrelativistic 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-NR": [
(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 2.002522E-06 -1.118844E-06 2.358227E-07 -5.343793E-08 -1.038573E-07 -1.671645E-07 -2.018526E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.649423E+06 1.557145E-05 -8.702790E-06 1.836140E-06 -4.166295E-07 -8.291687E-07 -1.331951E-06 -1.476099E-06 0.000000E+00 0.000000E+00 0.000000E+00
3.753589E+05 8.192146E-05 -4.576974E-05 9.643686E-06 -2.183977E-06 -4.198902E-06 -6.764614E-06 -8.479016E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.063236E+05 3.460132E-04 -1.934803E-04 4.085166E-05 -9.275174E-06 -1.865777E-05 -2.994507E-05 -3.186673E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.468976E+04 1.260141E-03 -7.046922E-04 1.485404E-04 -3.361788E-05 -6.386131E-05 -1.029930E-04 -1.344019E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.252483E+04 4.099273E-03 -2.299139E-03 4.868639E-04 -1.106225E-04 -2.252576E-04 -3.611865E-04 -3.665342E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.885752E+03 1.213424E-02 -6.833193E-03 1.448156E-03 -3.275214E-04 -6.131653E-04 -9.903414E-04 -1.355222E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.026918E+03 3.271636E-02 -1.866493E-02 4.010503E-03 -9.122671E-04 -1.886356E-03 -3.022002E-03 -2.884635E-03 0.000000E+00 0.000000E+00 0.000000E+00
8.843645E+02 7.912296E-02 -4.624835E-02 1.009579E-02 -2.281936E-03 -4.185316E-03 -6.778242E-03 -9.908511E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.023170E+02 1.638397E-01 -1.013820E-01 2.321493E-02 -5.294506E-03 -1.123172E-02 -1.798719E-02 -1.547488E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.895271E+02 2.655107E-01 -1.839390E-01 4.524056E-02 -1.022548E-02 -1.791544E-02 -2.926094E-02 -4.925232E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.186095E+01 2.789671E-01 -2.469356E-01 7.025001E-02 -1.618464E-02 -3.714198E-02 -5.950832E-02 -3.533906E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.512476E+01 1.444466E-01 -1.597390E-01 5.032135E-02 -1.124211E-02 -1.126485E-02 -2.030054E-02 -9.963499E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.062512E+01 6.941606E-02 1.940936E-01 -9.350992E-02 2.096236E-02 1.522975E-02 2.995049E-02 2.140183E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.031973E+01 1.195153E-01 5.461479E-01 -3.650249E-01 9.050667E-02 2.458640E-01 4.202560E-01 2.137561E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.157723E+00 8.084582E-02 3.610571E-01 -3.530889E-01 8.642079E-02 7.882802E-02 1.844826E-01 8.609798E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.312628E+00 9.975024E-03 4.658647E-02 2.829720E-01 -7.853630E-02 -1.862956E-02 -4.526654E-01 -2.925843E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.103079E+00 -2.865770E-04 -3.493969E-03 7.001955E-01 -2.526007E-01 -1.096262E+00 -1.892157E+00 1.966558E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.980420E-01 1.176051E-04 2.600074E-04 3.067473E-01 -2.133579E-01 5.510966E-01 2.848594E+00 7.515651E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.182470E-01 -2.164013E-05 -2.440100E-04 1.083139E-02 3.577908E-01 1.894727E+00 -1.124775E+00 -4.107397E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.735600E-02 5.032702E-05 3.266435E-04 -1.458427E-03 5.691145E-01 -1.315773E+00 -9.810669E-01 5.701781E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.576000E-02 2.325982E-06 -2.070386E-05 1.552323E-03 2.371138E-01 -4.715708E-01 1.359031E+00 -2.735618E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.769100E+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
1.415200E+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 1.100000E-05 -4.000000E-06 1.000000E-06 1.000000E-06 3.000000E-06 -3.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
7.460234E+03 1.000000E-04 -3.500000E-05 8.000000E-06 1.000000E-05 2.100000E-05 -3.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.422622E+03 5.870000E-04 -2.030000E-04 4.800000E-05 6.100000E-05 1.340000E-04 -1.500000E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.277547E+02 2.667000E-03 -9.260000E-04 2.180000E-04 2.770000E-04 5.590000E-04 -8.150000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.948041E+02 9.991000E-03 -3.487000E-03 8.270000E-04 1.041000E-03 2.297000E-03 -2.583000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.808027E+02 3.149300E-02 -1.114100E-02 2.626000E-03 3.338000E-03 6.727000E-03 -9.813000E-03 0.000000E+00 0.000000E+00 0.000000E+00
8.742393E+01 8.326600E-02 -3.012800E-02 7.172000E-03 9.013000E-03 1.999000E-02 -2.211600E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.403427E+01 1.773280E-01 -6.648400E-02 1.573800E-02 2.001300E-02 3.978900E-02 -6.029600E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.277704E+01 2.892300E-01 -1.128540E-01 2.715400E-02 3.400000E-02 7.842600E-02 -7.818700E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.201547E+01 3.296730E-01 -1.367850E-01 3.263100E-02 4.199300E-02 7.988200E-02 -1.674430E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.411751E+00 2.108870E-01 -5.005700E-02 1.149300E-02 1.380400E-02 6.097200E-02 -1.352300E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.381136E+00 5.517400E-02 1.884690E-01 -5.607700E-02 -6.627500E-02 -2.226880E-01 3.066960E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.747054E+00 2.230000E-03 4.004550E-01 -1.142520E-01 -1.461070E-01 -3.668130E-01 1.090783E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.850040E-01 -1.284000E-03 3.843320E-01 -1.337370E-01 -1.694750E-01 -4.471090E-01 -1.234545E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.330280E-01 -8.540000E-04 1.695200E-01 3.473000E-03 -2.858700E-02 1.151801E+00 -9.015550E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.734150E-01 -4.600000E-05 1.825700E-02 3.451660E-01 5.663070E-01 4.413050E-01 2.048266E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.260800E-02 -1.200000E-05 -7.430000E-04 5.418440E-01 5.156880E-01 -9.140660E-01 -1.103984E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.991500E-02 2.000000E-06 4.390000E-04 2.389580E-01 3.536200E-02 -6.694600E-02 -1.641220E-01 1.000000E+00 0.000000E+00 0.000000E+00
6.433500E+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
1.647300E+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} = {
2.680400E+02 3.600000E-04 -4.070000E-04 -5.820000E-04 8.280000E-04 0.000000E+00 0.000000E+00 0.000000E+00
8.022230E+01 3.236000E-03 -3.677000E-03 -5.276000E-03 8.072000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.089500E+01 1.615300E-02 -1.842200E-02 -2.672300E-02 3.896000E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.324810E+01 5.341800E-02 -6.205000E-02 -9.201200E-02 1.497060E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.040770E+00 1.335240E-01 -1.589460E-01 -2.423410E-01 3.879330E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.861590E+00 2.386370E-01 -2.629000E-01 -3.383560E-01 2.970340E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.355450E+00 3.094550E-01 -2.438830E-01 -1.388600E-02 -8.758060E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.282480E-01 3.056910E-01 3.774000E-02 6.731700E-01 -2.958520E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.806230E-01 2.182890E-01 4.270640E-01 2.610890E-01 1.204424E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.186680E-01 8.969300E-02 4.428120E-01 -6.613960E-01 -5.298930E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.593100E-02 9.672000E-03 9.654900E-02 -2.245580E-01 -3.455720E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.080200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.147500E+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} = {
5.689300E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.351400E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
9.718000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.175000E-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} = {
4.681400E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.968500E+00 0.000000E+00 1.000000E+00 0.000000E+00
6.951000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
4.446100E+00 1.000000E+00 0.000000E+00
1.677500E+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)
% Nonrelativistic 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-NR": [
(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 2.018537E-06 -9.633574E-07 2.316977E-07 -5.127786E-08 -1.017421E-07 -1.642320E-07 -2.001522E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.828157E+06 1.569638E-05 -7.493672E-06 1.803633E-06 -3.991995E-07 -8.110718E-07 -1.314241E-06 -1.478765E-06 0.000000E+00 0.000000E+00 0.000000E+00
4.160303E+05 8.257853E-05 -3.941004E-05 9.476176E-06 -2.097137E-06 -4.116344E-06 -6.632840E-06 -8.372432E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.178436E+05 3.488107E-04 -1.666155E-04 4.012553E-05 -8.881375E-06 -1.823899E-05 -2.960420E-05 -3.208892E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.844814E+04 1.270414E-03 -6.069041E-04 1.459870E-04 -3.230705E-05 -6.265924E-05 -1.007673E-04 -1.321413E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.388171E+04 4.133905E-03 -1.981108E-03 4.782368E-04 -1.058611E-04 -2.200741E-04 -3.579039E-04 -3.714493E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.415002E+03 1.224366E-02 -5.893486E-03 1.424063E-03 -3.151614E-04 -6.024678E-04 -9.666897E-04 -1.326456E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.246460E+03 3.306040E-02 -1.613849E-02 3.942807E-03 -8.730066E-04 -1.843000E-03 -3.005179E-03 -2.951265E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.801463E+02 8.019877E-02 -4.018929E-02 9.952411E-03 -2.203528E-03 -4.127938E-03 -6.605816E-03 -9.655762E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.458952E+02 1.671550E-01 -8.903423E-02 2.292420E-02 -5.081761E-03 -1.100471E-02 -1.803820E-02 -1.616919E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.100558E+02 2.743977E-01 -1.646993E-01 4.501638E-02 -9.988834E-03 -1.790120E-02 -2.853084E-02 -4.776647E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.018046E+02 2.963690E-01 -2.288840E-01 7.048742E-02 -1.570961E-02 -3.676227E-02 -6.124413E-02 -4.049212E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.001126E+01 1.592852E-01 -1.560684E-01 5.291064E-02 -1.183955E-02 -1.301427E-02 -1.893791E-02 -9.389925E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.293939E+01 5.681818E-02 1.882585E-01 -8.983951E-02 2.031039E-02 1.478153E-02 1.888653E-02 1.920182E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.152264E+01 8.278990E-02 5.512725E-01 -3.626155E-01 8.593055E-02 2.391713E-01 4.329357E-01 2.440487E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.776338E+00 5.840628E-02 3.755111E-01 -3.621266E-01 8.897427E-02 8.964957E-02 1.661622E-01 8.589060E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.625959E+00 7.343047E-03 5.061607E-02 2.656979E-01 -7.678891E-02 -1.299627E-02 -3.401427E-01 -2.793145E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.260322E+00 -2.934793E-04 -4.926193E-03 6.892091E-01 -2.261750E-01 -1.051330E+00 -2.039320E+00 1.564069E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.771300E-01 -4.562245E-05 -6.126838E-04 3.337072E-01 -2.271869E-01 4.478536E-01 2.794661E+00 1.118462E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.365820E-01 -9.934988E-06 -2.821975E-04 1.594677E-02 3.003127E-01 1.804806E+00 -7.303582E-01 -4.054664E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.353500E-02 2.391143E-05 3.009192E-04 -4.614546E-03 5.953419E-01 -1.071026E+00 -1.408003E+00 5.462054E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.852100E-02 3.058560E-06 -2.702120E-05 2.502379E-03 2.632967E-01 -5.693171E-01 1.496335E+00 -2.638636E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.281900E+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
1.540600E+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 1.100000E-05 -4.000000E-06 -1.000000E-06 1.000000E-06 3.000000E-06 -3.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
8.279462E+03 9.800000E-05 -3.400000E-05 -8.000000E-06 1.000000E-05 2.100000E-05 -3.200000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.688465E+03 5.720000E-04 -1.990000E-04 -4.600000E-05 6.100000E-05 1.380000E-04 -1.650000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.029490E+03 2.604000E-03 -9.070000E-04 -2.080000E-04 2.780000E-04 5.680000E-04 -8.520000E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.380708E+02 9.779000E-03 -3.425000E-03 -7.920000E-04 1.052000E-03 2.368000E-03 -2.864000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.006153E+02 3.093800E-02 -1.098500E-02 -2.522000E-03 3.366000E-03 6.887000E-03 -1.033800E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.700769E+01 8.219400E-02 -2.985600E-02 -6.928000E-03 9.193000E-03 2.080500E-02 -2.492000E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.887052E+01 1.761490E-01 -6.636600E-02 -1.529200E-02 2.040400E-02 4.120700E-02 -6.390800E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.529281E+01 2.891330E-01 -1.135040E-01 -2.661100E-02 3.527700E-02 8.294900E-02 -9.170400E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.335382E+01 3.309560E-01 -1.379910E-01 -3.197800E-02 4.298600E-02 8.233000E-02 -1.688330E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.131786E+00 2.122180E-01 -4.935500E-02 -1.122200E-02 1.478300E-02 6.764900E-02 -4.571700E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.764365E+00 5.522700E-02 1.912420E-01 5.498800E-02 -7.085100E-02 -2.505870E-01 4.475430E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.946265E+00 1.207000E-03 4.023550E-01 1.104650E-01 -1.488630E-01 -3.787840E-01 1.044544E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.854550E-01 -2.355000E-03 3.821160E-01 1.281620E-01 -1.726610E-01 -3.965170E-01 -1.485721E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.818650E-01 -1.320000E-03 1.681990E-01 -2.980000E-03 -4.857000E-03 1.150112E+00 -5.306040E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.892120E-01 -9.400000E-05 1.790500E-02 -3.368240E-01 5.718810E-01 3.830850E-01 1.821718E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.798000E-02 -7.000000E-06 -9.580000E-04 -5.424410E-01 5.013280E-01 -8.923280E-01 -1.068450E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.168500E-02 0.000000E+00 4.860000E-04 -2.486330E-01 3.227100E-02 -5.308700E-02 -1.281010E-01 1.000000E+00 0.000000E+00 0.000000E+00
7.333200E+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
1.931700E+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} = {
3.014270E+02 3.610000E-04 -3.670000E-04 -5.810000E-04 -7.460000E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.032880E+01 3.259000E-03 -3.331000E-03 -5.304000E-03 -6.858000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.483370E+01 1.641900E-02 -1.681300E-02 -2.701900E-02 -3.503600E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.497700E+01 5.476000E-02 -5.692900E-02 -9.406700E-02 -1.265920E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.849830E+00 1.367270E-01 -1.457700E-01 -2.469380E-01 -3.598640E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.252170E+00 2.424190E-01 -2.466730E-01 -3.420510E-01 -3.065310E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.543090E+00 3.103760E-01 -2.342270E-01 -1.462100E-02 7.526320E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.156410E-01 3.021700E-01 2.332000E-02 6.120700E-01 4.176590E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.193230E-01 2.135730E-01 3.875770E-01 3.201120E-01 -1.072832E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.344280E-01 8.909400E-02 4.676950E-01 -5.609790E-01 2.000430E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.157000E-02 1.085700E-02 1.492920E-01 -3.146700E-01 5.541570E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.693200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.439500E+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} = {
6.696500E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.791000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.163200E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.863000E-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} = {
5.480800E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.350400E+00 0.000000E+00 1.000000E+00 0.000000E+00
8.651000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
5.151500E+00 1.000000E+00 0.000000E+00
2.000300E+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)
% Nonrelativistic 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-NR": [
(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 1.976511E-06 -1.020185E-06 2.340322E-07 -5.062297E-08 -9.957952E-08 -1.678013E-07 -1.979190E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.987888E+06 1.536912E-05 -7.935347E-06 1.821727E-06 -3.940586E-07 -7.925506E-07 -1.337004E-06 -1.454458E-06 0.000000E+00 0.000000E+00 0.000000E+00
4.523871E+05 8.085571E-05 -4.173309E-05 9.571315E-06 -2.070340E-06 -4.031635E-06 -6.790249E-06 -8.296892E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.281437E+05 3.415253E-04 -1.764249E-04 4.052652E-05 -8.766406E-06 -1.780938E-05 -3.005871E-05 -3.147678E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.180917E+04 1.243883E-03 -6.426379E-04 1.474531E-04 -3.189537E-05 -6.142010E-05 -1.033899E-04 -1.312505E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.509533E+04 4.047547E-03 -2.097440E-03 4.830333E-04 -1.044911E-04 -2.147300E-04 -3.626365E-04 -3.631851E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.888438E+03 1.198848E-02 -6.238750E-03 1.438609E-03 -3.112113E-04 -5.912544E-04 -9.947359E-04 -1.321103E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.442876E+03 3.237358E-02 -1.707492E-02 3.983915E-03 -8.620181E-04 -1.797193E-03 -3.038134E-03 -2.874345E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.065857E+03 7.854828E-02 -4.248570E-02 1.006355E-02 -2.178129E-03 -4.061089E-03 -6.831095E-03 -9.655667E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.849096E+02 1.637396E-01 -9.392294E-02 2.320610E-02 -5.026970E-03 -1.073419E-02 -1.819172E-02 -1.565078E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.284585E+02 2.687335E-01 -1.730554E-01 4.566780E-02 -9.908113E-03 -1.773464E-02 -2.987575E-02 -4.818210E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.107453E+02 2.896317E-01 -2.386626E-01 7.169322E-02 -1.561357E-02 -3.586338E-02 -6.129076E-02 -3.801945E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.443116E+01 1.554235E-01 -1.623971E-01 5.421018E-02 -1.187731E-02 -1.374002E-02 -2.302594E-02 -9.789664E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.501096E+01 6.284331E-02 1.869345E-01 -9.163776E-02 2.031246E-02 1.645324E-02 2.701671E-02 1.990898E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.259262E+01 9.927972E-02 5.495686E-01 -3.693219E-01 8.560291E-02 2.322749E-01 4.229967E-01 2.020013E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.323202E+00 6.931444E-02 3.723118E-01 -3.616033E-01 8.702717E-02 9.256802E-02 2.153088E-01 9.776064E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.883384E+00 8.885666E-03 5.057065E-02 2.734191E-01 -7.758197E-02 -3.322957E-02 -4.343164E-01 -3.003579E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.382868E+00 -2.776200E-04 -4.072645E-03 6.889090E-01 -2.214919E-01 -9.860290E-01 -1.950348E+00 1.801662E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.322010E-01 1.271590E-06 -2.732199E-04 3.294179E-01 -2.196263E-01 4.046445E-01 2.720233E+00 9.747971E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.492380E-01 -1.537759E-05 -2.612296E-04 1.558687E-02 2.869893E-01 1.688889E+00 -6.123241E-01 -3.897557E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.849400E-02 2.552339E-05 2.547393E-04 -4.161049E-03 5.927434E-01 -8.479093E-01 -1.468329E+00 5.227909E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.038100E-02 1.483208E-06 -2.990448E-05 2.512001E-03 2.762253E-01 -6.816407E-01 1.469516E+00 -2.518672E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.661300E+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
1.606800E+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 1.100000E-05 -4.000000E-06 1.000000E-06 1.000000E-06 3.000000E-06 -3.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
9.061556E+03 9.700000E-05 -3.400000E-05 7.000000E-06 1.100000E-05 2.200000E-05 -3.300000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.944450E+03 5.660000E-04 -1.990000E-04 4.400000E-05 6.600000E-05 1.470000E-04 -1.780000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.128158E+03 2.575000E-03 -9.110000E-04 1.970000E-04 2.950000E-04 5.980000E-04 -8.800000E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.803380E+02 9.676000E-03 -3.437000E-03 7.510000E-04 1.134000E-03 2.527000E-03 -3.075000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.201368E+02 3.064400E-02 -1.104200E-02 2.391000E-03 3.585000E-03 7.260000E-03 -1.071400E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.065482E+02 8.155300E-02 -3.006100E-02 6.595000E-03 9.950000E-03 2.230000E-02 -2.695300E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.374262E+01 1.752450E-01 -6.704900E-02 1.457000E-02 2.181000E-02 4.359200E-02 -6.627900E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.786318E+01 2.884650E-01 -1.150700E-01 2.552900E-02 3.866100E-02 8.982400E-02 -1.011440E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.474382E+01 3.307340E-01 -1.399170E-01 3.048500E-02 4.562800E-02 8.632800E-02 -1.704670E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.893351E+00 2.127700E-01 -4.948000E-02 1.085300E-02 1.795800E-02 7.970000E-02 -8.377500E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.179497E+00 5.620300E-02 1.917090E-01 -5.238500E-02 -8.159300E-02 -2.943090E-01 6.056490E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.165669E+00 1.807000E-03 4.030120E-01 -1.032710E-01 -1.581940E-01 -4.046430E-01 9.572390E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.097240E+00 -1.999000E-03 3.807170E-01 -1.212410E-01 -1.890710E-01 -3.242020E-01 -1.734836E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.360850E-01 -1.155000E-03 1.693050E-01 8.400000E-04 4.462100E-02 1.189837E+00 -9.786500E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.023740E-01 -7.900000E-05 1.787200E-02 3.272880E-01 6.116920E-01 2.280980E-01 1.574813E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.174200E-02 -3.000000E-06 -1.433000E-03 5.442260E-01 4.461700E-01 -8.474340E-01 -1.081817E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.266200E-02 -1.000000E-06 5.990000E-04 2.589440E-01 2.030900E-02 -2.274000E-02 -6.820800E-02 1.000000E+00 0.000000E+00 0.000000E+00
8.338100E+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
2.256500E+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} = {
3.385060E+02 3.560000E-04 -3.910000E-04 -5.650000E-04 -8.160000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.014920E+02 3.229000E-03 -3.576000E-03 -5.185000E-03 -7.124000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.918670E+01 1.641400E-02 -1.819100E-02 -2.661100E-02 -3.856000E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.690340E+01 5.513300E-02 -6.209000E-02 -9.307900E-02 -1.335670E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.762960E+00 1.375020E-01 -1.592870E-01 -2.482970E-01 -4.152110E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.698870E+00 2.425950E-01 -2.697760E-01 -3.498230E-01 -2.793690E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.759630E+00 3.085230E-01 -2.389970E-01 3.692200E-02 9.276650E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.166510E-01 2.998140E-01 6.198500E-02 6.494720E-01 1.855890E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.638210E-01 2.150480E-01 4.136570E-01 2.342380E-01 -1.079616E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.525410E-01 9.257700E-02 4.348780E-01 -6.097450E-01 4.197090E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.799100E-02 1.190800E-02 1.142190E-01 -2.622020E-01 4.038090E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.504800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.912800E+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} = {
7.834000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.285900E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.378200E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.624000E-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} = {
6.398000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.793600E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.066800E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
5.928800E+00 1.000000E+00 0.000000E+00
2.384200E+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)
% Nonrelativistic 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-NR": [
(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 1.961579E-06 -1.032046E-06 2.357772E-07 -4.983880E-08 -9.633772E-08 -1.733620E-07 -1.968109E-07 0.000000E+00 0.000000E+00 0.000000E+00
2.151540E+06 1.525308E-05 -8.027614E-06 1.835300E-06 -3.879304E-07 -7.654083E-07 -1.376434E-06 -1.439789E-06 0.000000E+00 0.000000E+00 0.000000E+00
4.896257E+05 8.024671E-05 -4.221930E-05 9.642951E-06 -2.038379E-06 -3.903640E-06 -7.026909E-06 -8.265947E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.386903E+05 3.389582E-04 -1.784817E-04 4.082978E-05 -8.630129E-06 -1.718665E-05 -3.089757E-05 -3.108989E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.524989E+04 1.234551E-03 -6.501411E-04 1.485630E-04 -3.140519E-05 -5.952640E-05 -1.071929E-04 -1.310184E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.633762E+04 4.017237E-03 -2.121909E-03 4.866688E-04 -1.028682E-04 -2.070482E-04 -3.721161E-04 -3.577366E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.373073E+03 1.189936E-02 -6.311755E-03 1.449618E-03 -3.064776E-04 -5.737293E-04 -1.033758E-03 -1.321726E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.643958E+03 3.213721E-02 -1.727558E-02 4.015116E-03 -8.488581E-04 -1.731567E-03 -3.111602E-03 -2.821630E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.153614E+03 7.799970E-02 -4.299353E-02 1.014820E-02 -2.146732E-03 -3.950029E-03 -7.127428E-03 -9.692646E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.248606E+02 1.626825E-01 -9.507125E-02 2.342321E-02 -4.957499E-03 -1.033969E-02 -1.859372E-02 -1.528143E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.473069E+02 2.671849E-01 -1.752212E-01 4.617220E-02 -9.792183E-03 -1.736027E-02 -3.148302E-02 -4.871094E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.199063E+02 2.881411E-01 -2.416127E-01 7.262205E-02 -1.545065E-02 -3.449074E-02 -6.222078E-02 -3.611465E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.896429E+01 1.548301E-01 -1.645933E-01 5.512470E-02 -1.181794E-02 -1.422040E-02 -2.684359E-02 -1.014559E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.713616E+01 6.451896E-02 1.880060E-01 -9.356803E-02 2.031574E-02 1.816713E-02 3.499360E-02 2.059185E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.368912E+01 1.030728E-01 5.505157E-01 -3.752066E-01 8.494754E-02 2.219044E-01 4.220093E-01 1.740209E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.882771E+00 7.137991E-02 3.701682E-01 -3.595010E-01 8.455870E-02 9.496945E-02 2.573147E-01 1.061896E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.144647E+00 9.131332E-03 5.007243E-02 2.821187E-01 -7.824438E-02 -5.356770E-02 -5.363089E-01 -3.187512E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.506266E+00 -2.919679E-04 -3.975686E-03 6.882851E-01 -2.161403E-01 -9.071045E-01 -1.856112E+00 2.052730E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.872680E-01 -5.581488E-06 -2.896409E-04 3.243680E-01 -2.120657E-01 3.491874E-01 2.651475E+00 7.962451E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.609720E-01 -1.732351E-05 -2.552515E-04 1.501498E-02 2.777048E-01 1.586689E+00 -5.228775E-01 -3.730949E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.301700E-02 2.132347E-05 2.182807E-04 -3.906005E-03 5.886342E-01 -6.425986E-01 -1.483086E+00 5.018110E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.207100E-02 -3.016488E-07 -3.660248E-05 2.450562E-03 2.865914E-01 -7.884823E-01 1.420599E+00 -2.419108E+00 1.000000E+00 0.000000E+00 0.000000E+00
6.072100E+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
1.684200E+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 1.100000E-05 -4.000000E-06 1.000000E-06 1.000000E-06 3.000000E-06 -4.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
9.928306E+03 9.500000E-05 -3.400000E-05 7.000000E-06 1.100000E-05 2.300000E-05 -3.300000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.224971E+03 5.570000E-04 -1.980000E-04 4.400000E-05 6.900000E-05 1.500000E-04 -1.850000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.235293E+03 2.538000E-03 -9.060000E-04 1.990000E-04 3.080000E-04 6.200000E-04 -8.870000E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.258469E+02 9.554000E-03 -3.428000E-03 7.600000E-04 1.187000E-03 2.592000E-03 -3.204000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.409762E+02 3.033500E-02 -1.103900E-02 2.425000E-03 3.760000E-03 7.571000E-03 -1.084900E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.166418E+02 8.098400E-02 -3.015700E-02 6.706000E-03 1.047800E-02 2.300100E-02 -2.833100E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.884834E+01 1.746920E-01 -6.754900E-02 1.489000E-02 2.305800E-02 4.594300E-02 -6.736900E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.052910E+01 2.885440E-01 -1.164660E-01 2.618100E-02 4.109500E-02 9.293700E-02 -1.083230E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.616943E+01 3.311360E-01 -1.414410E-01 3.131000E-02 4.852900E-02 9.340700E-02 -1.719860E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.664236E+00 2.128970E-01 -4.871700E-02 1.084800E-02 1.882100E-02 8.015200E-02 -1.084480E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.591943E+00 5.629500E-02 1.946550E-01 -5.386200E-02 -8.898300E-02 -3.177930E-01 7.416070E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.381048E+00 1.895000E-03 4.041480E-01 -1.061120E-01 -1.710610E-01 -4.378130E-01 8.082640E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.206246E+00 -1.955000E-03 3.789040E-01 -1.217750E-01 -1.897640E-01 -2.329460E-01 -1.780272E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.888220E-01 -1.126000E-03 1.673060E-01 3.863000E-03 7.187400E-02 1.164897E+00 6.365300E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.246580E-01 -7.400000E-05 1.771900E-02 3.271980E-01 6.049170E-01 1.731560E-01 1.474242E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.043600E-02 -3.000000E-06 -1.252000E-03 5.419610E-01 4.357830E-01 -8.160710E-01 -1.038549E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.584800E-02 0.000000E+00 5.510000E-04 2.617780E-01 2.341000E-02 -3.118700E-02 -8.033000E-02 1.000000E+00 0.000000E+00 0.000000E+00
9.365500E+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
2.568800E+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} = {
3.753200E+02 3.560000E-04 -4.110000E-04 -5.450000E-04 -8.270000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.126040E+02 3.239000E-03 -3.774000E-03 -5.028000E-03 -7.041000E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.351900E+01 1.656900E-02 -1.931600E-02 -2.594500E-02 -3.926800E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.881470E+01 5.598300E-02 -6.643700E-02 -9.110400E-02 -1.333410E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.664910E+00 1.394030E-01 -1.705420E-01 -2.453950E-01 -4.342300E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.137110E+00 2.443780E-01 -2.854770E-01 -3.481600E-01 -2.565540E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.970800E+00 3.081070E-01 -2.328840E-01 7.008300E-02 9.662400E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.150070E-01 2.972660E-01 9.447100E-02 6.494450E-01 1.097980E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.073700E-01 2.136850E-01 4.201780E-01 1.939420E-01 -1.047035E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.704440E-01 9.341400E-02 4.094740E-01 -6.184680E-01 4.375990E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.437900E-02 1.248300E-02 1.040510E-01 -2.610280E-01 3.852040E-01 1.000000E+00 0.000000E+00 0.000000E+00
6.259400E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.324100E+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} = {
9.032100E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.811100E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.608100E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.442000E-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} = {
7.356000E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.249800E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.270000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
6.751000E+00 1.000000E+00 0.000000E+00
2.795900E+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)
% Nonrelativistic 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-NR": [
(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 2.085023E-06 -7.298155E-07 2.453237E-07 -5.114261E-08 -9.762069E-08 -1.771733E-07 -1.988311E-07 0.000000E+00 0.000000E+00 0.000000E+00
2.321071E+06 1.621425E-05 -5.677768E-06 1.909637E-06 -3.980779E-07 -7.741142E-07 -1.397615E-06 -1.449716E-06 0.000000E+00 0.000000E+00 0.000000E+00
5.281802E+05 8.530773E-05 -2.985922E-05 1.003489E-05 -2.092033E-06 -3.959746E-06 -7.203859E-06 -8.363444E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.496040E+05 3.603793E-04 -1.262784E-04 4.248835E-05 -8.856836E-06 -1.736914E-05 -3.128552E-05 -3.125532E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.880907E+04 1.312632E-03 -4.600252E-04 1.546187E-04 -3.223602E-05 -6.044953E-05 -1.102699E-04 -1.327624E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.762239E+04 4.272395E-03 -1.503230E-03 5.064550E-04 -1.055757E-04 -2.090555E-04 -3.755735E-04 -3.589662E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.874201E+03 1.265994E-02 -4.479171E-03 1.508840E-03 -3.146356E-04 -5.834312E-04 -1.067900E-03 -1.341488E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.851857E+03 3.423065E-02 -1.232512E-02 4.178816E-03 -8.714113E-04 -1.746713E-03 -3.128427E-03 -2.824018E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.244334E+03 8.326735E-02 -3.097639E-02 1.056668E-02 -2.205415E-03 -4.026784E-03 -7.410272E-03 -9.863607E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.661547E+02 1.745758E-01 -6.998651E-02 2.439300E-02 -5.095517E-03 -1.042362E-02 -1.859501E-02 -1.523481E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.667873E+02 2.898023E-01 -1.339256E-01 4.812101E-02 -1.008237E-02 -1.781172E-02 -3.322798E-02 -4.984489E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.293752E+02 3.207323E-01 -1.966881E-01 7.565170E-02 -1.592070E-02 -3.466996E-02 -6.118440E-02 -3.522354E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.365161E+01 1.778265E-01 -1.402258E-01 5.748534E-02 -1.222037E-02 -1.540945E-02 -3.286334E-02 -1.056424E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.933302E+01 3.633007E-02 1.960730E-01 -9.783186E-02 2.115869E-02 2.086455E-02 4.844202E-02 2.138034E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.482212E+01 2.089458E-02 5.564517E-01 -3.864536E-01 8.747304E-02 2.206820E-01 3.989880E-01 1.517675E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.460513E+00 1.596954E-02 3.702167E-01 -3.606598E-01 8.511605E-02 1.073966E-01 3.379290E-01 1.180428E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.413576E+00 1.730245E-03 5.396034E-02 2.888650E-01 -8.115683E-02 -8.310668E-02 -7.016224E-01 -3.526490E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.632884E+00 4.817365E-04 4.706492E-03 6.830917E-01 -2.166359E-01 -8.942999E-01 -1.694434E+00 2.550815E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.435790E-01 1.246800E-04 3.736115E-03 3.206778E-01 -2.076958E-01 3.750141E-01 2.582680E+00 4.306461E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.725920E-01 2.340378E-05 -7.468050E-05 1.651471E-02 2.699296E-01 1.496753E+00 -5.498758E-01 -3.450041E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.742000E-02 -1.348962E-05 9.575336E-05 3.124693E-04 5.842711E-01 -5.320390E-01 -1.394551E+00 4.740342E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.370100E-02 4.799539E-06 -3.437115E-05 5.347675E-03 2.957903E-01 -8.263939E-01 1.361618E+00 -2.312156E+00 1.000000E+00 0.000000E+00 0.000000E+00
6.500100E+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
1.759900E+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 1.100000E-05 -4.000000E-06 1.000000E-06 2.000000E-06 3.000000E-06 4.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.066264E+04 9.600000E-05 -3.500000E-05 7.000000E-06 1.400000E-05 2.400000E-05 3.600000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.463431E+03 5.640000E-04 -2.020000E-04 4.100000E-05 8.400000E-05 1.550000E-04 1.990000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.326624E+03 2.570000E-03 -9.250000E-04 1.860000E-04 3.710000E-04 6.460000E-04 9.590000E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.647414E+02 9.677000E-03 -3.499000E-03 7.120000E-04 1.460000E-03 2.689000E-03 3.463000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.588288E+02 3.074200E-02 -1.128000E-02 2.269000E-03 4.537000E-03 7.899000E-03 1.175600E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.253115E+02 8.206500E-02 -3.081900E-02 6.291000E-03 1.292200E-02 2.391200E-02 3.069000E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.324233E+01 1.768450E-01 -6.903600E-02 1.393400E-02 2.776600E-02 4.800600E-02 7.308100E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.282406E+01 2.911620E-01 -1.187330E-01 2.453100E-02 5.095600E-02 9.621300E-02 1.168270E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.739692E+01 3.308160E-01 -1.424430E-01 2.877000E-02 5.674500E-02 9.758200E-02 1.911630E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.324394E+00 2.088190E-01 -4.310700E-02 8.781000E-03 2.411900E-02 7.702200E-02 1.065430E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.938839E+00 5.373900E-02 2.034990E-01 -5.173100E-02 -1.250870E-01 -3.601360E-01 -9.499240E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.562025E+00 1.709000E-03 4.062280E-01 -9.594500E-02 -2.065410E-01 -4.455890E-01 -5.636050E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.299294E+00 -1.798000E-03 3.709380E-01 -1.106750E-01 -2.149830E-01 -1.165380E-01 1.934611E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.346780E-01 -1.046000E-03 1.643120E-01 2.727000E-03 2.078190E-01 1.170503E+00 -5.101770E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.322620E-01 -6.200000E-05 1.726500E-02 3.150270E-01 6.385420E-01 -3.893100E-02 -1.172297E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.154600E-02 0.000000E+00 -1.682000E-03 5.428100E-01 3.262840E-01 -7.688140E-01 1.015898E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.564300E-02 -1.000000E-06 6.510000E-04 2.757520E-01 1.298100E-02 -5.941000E-03 2.379800E-02 1.000000E+00 0.000000E+00 0.000000E+00
1.041650E+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
2.909300E+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} = {
4.143427E+02 3.500000E-04 -3.620000E-04 -5.290000E-04 -7.870000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.243926E+02 3.200000E-03 -3.335000E-03 -4.928000E-03 -6.778000E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.811540E+01 1.647700E-02 -1.717600E-02 -2.537200E-02 -3.772600E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.084200E+01 5.600100E-02 -5.924500E-02 -8.965400E-02 -1.291250E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.622100E+00 1.392340E-01 -1.512320E-01 -2.387440E-01 -4.148090E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.603400E+00 2.427760E-01 -2.544610E-01 -3.597210E-01 -2.839570E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.196300E+00 3.040690E-01 -2.287180E-01 4.444000E-03 8.671940E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.020600E+00 2.933190E-01 2.061600E-02 5.965470E-01 2.723270E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.544000E-01 2.172590E-01 3.427530E-01 3.313020E-01 -9.868420E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.900000E-01 1.046990E-01 4.738710E-01 -5.090090E-01 1.853600E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.150000E-02 1.733900E-02 1.834350E-01 -3.501390E-01 5.026100E-01 1.000000E+00 0.000000E+00 0.000000E+00
6.956500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.667400E+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} = {
1.037910E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.425700E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.887200E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
6.538000E-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} = {
8.510500E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.830700E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.545700E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
7.744800E+00 1.000000E+00 0.000000E+00
3.349500E+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)
% Nonrelativistic 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-NR": [
(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 1.922210E-06 -1.082642E-06 2.389605E-07 -4.823436E-08 -8.876635E-08 -1.849356E-07 -1.980951E-07 0.000000E+00 0.000000E+00 0.000000E+00
2.495213E+06 1.494655E-05 -8.420869E-06 1.860009E-06 -3.753858E-07 -7.032135E-07 -1.461905E-06 -1.446191E-06 0.000000E+00 0.000000E+00 0.000000E+00
5.678507E+05 7.863106E-05 -4.428625E-05 9.772580E-06 -1.972743E-06 -3.601366E-06 -7.510534E-06 -8.326308E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.608531E+05 3.321189E-04 -1.872071E-04 4.137619E-05 -8.349961E-06 -1.576871E-05 -3.274989E-05 -3.119380E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.248186E+04 1.209649E-03 -6.819265E-04 1.505588E-04 -3.039535E-05 -5.499726E-05 -1.148239E-04 -1.320842E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.894885E+04 3.936231E-03 -2.225485E-03 4.932175E-04 -9.953010E-05 -1.897055E-04 -3.935903E-04 -3.585362E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.391655E+03 1.166031E-02 -6.619620E-03 1.469467E-03 -2.967188E-04 -5.311656E-04 -1.110617E-03 -1.333996E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.066517E+03 3.149512E-02 -1.811400E-02 4.071487E-03 -8.217293E-04 -1.584593E-03 -3.284174E-03 -2.824728E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.337994E+03 7.646385E-02 -4.506622E-02 1.030091E-02 -2.081377E-03 -3.671316E-03 -7.697235E-03 -9.806333E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.087830E+02 1.595162E-01 -9.955443E-02 2.381408E-02 -4.811149E-03 -9.458893E-03 -1.959013E-02 -1.529323E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.868980E+02 2.618983E-01 -1.830558E-01 4.707008E-02 -9.537683E-03 -1.630134E-02 -3.444712E-02 -4.956573E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.391530E+02 2.816708E-01 -2.510577E-01 7.424450E-02 -1.507351E-02 -3.145402E-02 -6.507176E-02 -3.583468E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.849455E+01 1.509587E-01 -1.703417E-01 5.657657E-02 -1.161088E-02 -1.444712E-02 -3.269416E-02 -1.044906E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.160108E+01 7.041955E-02 1.900077E-01 -9.760862E-02 2.032716E-02 2.037856E-02 4.738915E-02 2.105854E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.599158E+01 1.180039E-01 5.507048E-01 -3.856399E-01 8.327403E-02 1.997307E-01 4.333712E-01 1.646732E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.056510E+00 8.015187E-02 3.642532E-01 -3.540312E-01 7.953125E-02 9.475926E-02 3.189521E-01 1.150513E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.690329E+00 1.020122E-02 4.868977E-02 2.983959E-01 -7.901524E-02 -7.935398E-02 -7.281955E-01 -3.483732E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.762902E+00 -3.720464E-04 -3.799993E-03 6.861809E-01 -2.054312E-01 -7.591353E-01 -1.663116E+00 2.516636E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.012690E-01 -2.206886E-05 -3.156308E-04 3.150989E-01 -1.985134E-01 2.365079E-01 2.513267E+00 4.429064E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.842430E-01 -2.401085E-05 -2.430411E-04 1.394564E-02 2.627133E-01 1.422604E+00 -3.736861E-01 -3.404310E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.179300E-02 1.529816E-05 1.553645E-04 -3.611640E-03 5.794031E-01 -3.066203E-01 -1.479102E+00 4.627850E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.530300E-02 -5.151167E-06 -5.180256E-05 2.289115E-03 3.054149E-01 -9.619310E-01 1.315894E+00 -2.240120E+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 1.100000E-05 -4.000000E-06 1.000000E-06 2.000000E-06 3.000000E-06 4.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.142055E+04 9.700000E-05 -3.500000E-05 7.000000E-06 1.300000E-05 2.500000E-05 3.700000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.713569E+03 5.690000E-04 -2.060000E-04 4.000000E-05 7.900000E-05 1.630000E-04 1.900000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.423762E+03 2.589000E-03 -9.410000E-04 1.820000E-04 3.490000E-04 6.760000E-04 9.780000E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.066041E+02 9.742000E-03 -3.556000E-03 6.970000E-04 1.373000E-03 2.808000E-03 3.308000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.782564E+02 3.093000E-02 -1.146100E-02 2.220000E-03 4.261000E-03 8.255000E-03 1.198000E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.348449E+02 8.253000E-02 -3.130900E-02 6.163000E-03 1.214600E-02 2.494600E-02 2.920700E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.812254E+01 1.777580E-01 -7.013900E-02 1.363100E-02 2.606400E-02 5.016000E-02 7.512200E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.540088E+01 2.922250E-01 -1.205620E-01 2.403300E-02 4.790700E-02 1.002890E-01 1.078350E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.879029E+01 3.303490E-01 -1.435520E-01 2.786200E-02 5.282900E-02 1.023190E-01 2.073790E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.008356E+01 2.068630E-01 -4.032700E-02 7.975000E-03 2.157500E-02 7.724100E-02 6.040600E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.346120E+00 5.279300E-02 2.084660E-01 -5.113300E-02 -1.177830E-01 -3.844490E-01 -8.949770E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.775228E+00 1.718000E-03 4.087240E-01 -9.230500E-02 -1.883970E-01 -4.513540E-01 -5.584020E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.407564E+00 -1.701000E-03 3.682010E-01 -1.064580E-01 -2.019160E-01 -9.477800E-02 1.899706E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.872130E-01 -9.760000E-04 1.596530E-01 3.738000E-03 1.737430E-01 1.173118E+00 -5.022240E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.468220E-01 -5.400000E-05 1.595500E-02 3.105410E-01 6.368480E-01 -5.413300E-02 -1.182413E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.622000E-02 0.000000E+00 -1.681000E-03 5.419030E-01 3.515180E-01 -7.282440E-01 1.044507E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.703700E-02 -1.000000E-06 6.310000E-04 2.825020E-01 1.238300E-02 4.270000E-04 1.223600E-02 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} = {
5.278860E+02 2.560000E-04 -3.160000E-04 3.790000E-04 -5.930000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.587330E+02 2.378000E-03 -2.958000E-03 3.573000E-03 -5.106000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.155560E+01 1.272200E-02 -1.587700E-02 1.922900E-02 -2.992200E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.688340E+01 4.501200E-02 -5.686400E-02 6.990300E-02 -1.032930E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.251750E+01 1.171960E-01 -1.535840E-01 1.993800E-01 -3.595680E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.069770E+00 2.185550E-01 -2.811390E-01 3.488480E-01 -4.128070E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.958319E+00 2.914480E-01 -2.685180E-01 5.139400E-02 7.476890E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.414122E+00 2.971380E-01 2.313000E-02 -5.596790E-01 5.425150E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.533290E-01 2.360920E-01 3.566200E-01 -3.845810E-01 -9.777060E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.866920E-01 1.314440E-01 4.184700E-01 4.389250E-01 -8.860300E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.150140E-01 3.434500E-02 1.928270E-01 4.904980E-01 6.550700E-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
7.391000E-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
1.776000E+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
3.790900E+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)
% Nonrelativistic 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-NR": [
(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 2.106603E-06 -6.503871E-07 2.455424E-07 4.916948E-08 -1.379282E-07 -1.951222E-07 -2.631275E-07 0.000000E+00 0.000000E+00 0.000000E+00
2.673038E+06 1.638051E-05 -5.059606E-06 1.911263E-06 3.829348E-07 -1.098688E-06 -1.513488E-06 -1.954514E-06 0.000000E+00 0.000000E+00 0.000000E+00
6.083244E+05 8.617178E-05 -2.660362E-05 1.004137E-05 2.010287E-06 -5.581627E-06 -7.991991E-06 -1.098059E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.723176E+05 3.640028E-04 -1.125168E-04 4.251710E-05 8.520784E-06 -2.469757E-05 -3.361493E-05 -4.252529E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.622269E+04 1.325778E-03 -4.098844E-04 1.546957E-04 3.096268E-05 -8.499700E-05 -1.233416E-04 -1.728905E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.029985E+04 4.315394E-03 -1.340085E-03 5.068054E-04 1.016040E-04 -2.979550E-04 -4.000292E-04 -4.940605E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.918871E+03 1.278917E-02 -3.996271E-03 1.509742E-03 3.021322E-04 -8.180999E-04 -1.206705E-03 -1.731281E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.285340E+03 3.459541E-02 -1.102397E-02 4.183744E-03 8.393851E-04 -2.498043E-03 -3.298144E-03 -3.952778E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.433524E+03 8.423468E-02 -2.783658E-02 1.058425E-02 2.119040E-03 -5.630866E-03 -8.503531E-03 -1.260194E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.522889E+02 1.769497E-01 -6.352200E-02 2.447935E-02 4.923291E-03 -1.501607E-02 -1.932075E-02 -2.205362E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.074360E+02 2.947718E-01 -1.235647E-01 4.837945E-02 9.713665E-03 -2.479935E-02 -3.951180E-02 -6.268701E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.491466E+02 3.286054E-01 -1.860330E-01 7.630985E-02 1.549413E-02 -5.092472E-02 -6.074193E-02 -5.878225E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.345108E+01 1.837326E-01 -1.345412E-01 5.798021E-02 1.170570E-02 -1.923797E-02 -5.154698E-02 -1.200370E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.392562E+01 2.845640E-02 2.026370E-01 -1.010517E-01 -2.068558E-02 2.480840E-02 9.063520E-02 2.236128E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.718947E+01 -1.562471E-03 5.627948E-01 -3.950702E-01 -8.652477E-02 3.402582E-01 3.930253E-01 4.980742E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.666595E+00 1.057694E-03 3.687315E-01 -3.534286E-01 -7.840824E-02 1.317501E-01 5.283548E-01 1.191580E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.972505E+00 -4.832147E-04 5.055865E-02 3.070109E-01 7.950591E-02 -2.092734E-01 -1.462611E+00 -5.649063E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.894665E+00 1.795943E-04 -2.856100E-04 6.935144E-01 2.182560E-01 -1.289970E+00 -8.366769E-01 6.843489E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.593850E-01 -7.198366E-05 1.213965E-03 3.040583E-01 1.957366E-01 9.898685E-01 2.615168E+00 -3.320100E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.952560E-01 2.200105E-05 -1.706895E-04 1.003318E-02 -3.195337E-01 1.477960E+00 -2.241322E+00 -2.249601E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.585400E-02 -1.565510E-05 1.266229E-04 -4.007622E-03 -5.833695E-01 -1.234764E+00 7.597394E-01 1.902154E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.678100E-02 4.980717E-06 -4.036833E-05 1.059799E-03 -2.511224E-01 -2.308975E-01 5.193961E-01 -1.424758E+00 1.000000E+00 0.000000E+00 0.000000E+00
8.327600E+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
3.419400E+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 1.100000E-05 -4.000000E-06 1.000000E-06 1.000000E-06 3.000000E-06 -3.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.251179E+04 9.400000E-05 -3.500000E-05 6.000000E-06 1.100000E-05 2.400000E-05 -3.600000E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.065286E+03 5.510000E-04 -2.060000E-04 3.800000E-05 6.700000E-05 1.590000E-04 -1.740000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.557595E+03 2.511000E-03 -9.420000E-04 1.730000E-04 2.960000E-04 6.460000E-04 -9.530000E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.632892E+02 9.470000E-03 -3.570000E-03 6.640000E-04 1.157000E-03 2.747000E-03 -3.047000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.041561E+02 3.016900E-02 -1.154000E-02 2.120000E-03 3.634000E-03 7.938000E-03 -1.173600E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.473680E+02 8.085500E-02 -3.165200E-02 5.916000E-03 1.030700E-02 2.460100E-02 -2.701600E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.445469E+01 1.751390E-01 -7.128500E-02 1.315300E-02 2.248200E-02 4.857600E-02 -7.479800E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.871493E+01 2.897160E-01 -1.232840E-01 2.337200E-02 4.103300E-02 1.006820E-01 -9.823700E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.057022E+01 3.298490E-01 -1.476380E-01 2.722100E-02 4.646000E-02 9.846800E-02 -2.150840E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.105425E+01 2.092940E-01 -4.447700E-02 8.334000E-03 1.814600E-02 8.623500E-02 -3.221400E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.874661E+00 5.625900E-02 2.053650E-01 -4.886000E-02 -9.436400E-02 -3.793800E-01 7.563080E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.052936E+00 5.052000E-03 4.100860E-01 -8.889400E-02 -1.601770E-01 -4.203930E-01 7.019320E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.547225E+00 9.970000E-04 3.721450E-01 -1.036180E-01 -1.808950E-01 -1.825620E-01 -1.814187E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.541510E-01 1.870000E-04 1.581180E-01 1.051000E-03 9.482600E-02 1.177887E+00 2.914540E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.653490E-01 5.100000E-05 1.454000E-02 3.030640E-01 6.291530E-01 5.197400E-02 1.295623E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.020670E-01 -1.300000E-05 -1.608000E-03 5.427240E-01 4.083180E-01 -7.444770E-01 -1.067089E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.875500E-02 4.000000E-06 6.010000E-04 2.921230E-01 1.197700E-02 4.419000E-03 -1.193500E-02 1.000000E+00 0.000000E+00 0.000000E+00
1.253570E+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
3.422700E+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} = {
6.397806E+02 2.080000E-04 -2.900000E-04 -3.170000E-04 4.520000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.926742E+02 1.954000E-03 -2.738000E-03 -3.056000E-03 3.879000E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.484368E+01 1.071100E-02 -1.511100E-02 -1.675300E-02 2.357000E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.286048E+01 3.905700E-02 -5.564300E-02 -6.271200E-02 8.252600E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.539353E+01 1.048480E-01 -1.558640E-01 -1.879800E-01 2.972800E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.525512E+00 2.045690E-01 -3.034890E-01 -3.720840E-01 4.368320E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.715429E+00 2.852080E-01 -3.062760E-01 -2.343900E-02 -6.042900E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.806459E+00 3.014460E-01 3.339500E-02 6.054700E-01 -6.746050E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.529730E-01 2.462280E-01 4.000750E-01 3.230630E-01 9.387020E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.847800E-01 1.390160E-01 3.899720E-01 -4.713720E-01 2.779680E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.593370E-01 3.626900E-02 1.364320E-01 -4.838860E-01 -8.326530E-01 1.000000E+00 0.000000E+00 0.000000E+00
9.209400E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.226200E+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} = {
1.323550E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.670600E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.429500E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
8.530000E-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} = {
1.079020E+01 1.000000E+00 0.000000E+00 0.000000E+00
4.936800E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.069300E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1} = {
9.608600E+00 1.000000E+00 0.000000E+00
4.413600E+00 0.000000E+00 1.000000E+00
})
]
)
|