MOLPRO Basis Query, element=Fe, basis=aug-cc-pVQZ, l=s
Basis Fe s aug-cc-pVQZ
| Primitives | Contractions... |
|---|
| 13277140.000000 | 0.000002 | -0.000001 | 0.000000 | -0.000000 | -0.000000 | -0.000000 | -0.000000 | 0.000000 | 0.000000 |
| 1987888.000000 | 0.000015 | -0.000008 | 0.000002 | -0.000000 | -0.000001 | -0.000001 | -0.000001 | 0.000000 | 0.000000 |
| 452387.100000 | 0.000081 | -0.000042 | 0.000010 | -0.000002 | -0.000004 | -0.000007 | -0.000008 | 0.000000 | 0.000000 |
| 128143.700000 | 0.000342 | -0.000176 | 0.000041 | -0.000009 | -0.000018 | -0.000030 | -0.000031 | 0.000000 | 0.000000 |
| 41809.170000 | 0.001244 | -0.000643 | 0.000147 | -0.000032 | -0.000061 | -0.000103 | -0.000131 | 0.000000 | 0.000000 |
| 15095.330000 | 0.004048 | -0.002097 | 0.000483 | -0.000104 | -0.000215 | -0.000363 | -0.000363 | 0.000000 | 0.000000 |
| 5888.438000 | 0.011988 | -0.006239 | 0.001439 | -0.000311 | -0.000591 | -0.000995 | -0.001321 | 0.000000 | 0.000000 |
| 2442.876000 | 0.032374 | -0.017075 | 0.003984 | -0.000862 | -0.001797 | -0.003038 | -0.002874 | 0.000000 | 0.000000 |
| 1065.857000 | 0.078548 | -0.042486 | 0.010064 | -0.002178 | -0.004061 | -0.006831 | -0.009656 | 0.000000 | 0.000000 |
| 484.909600 | 0.163740 | -0.093923 | 0.023206 | -0.005027 | -0.010734 | -0.018192 | -0.015651 | 0.000000 | 0.000000 |
| 228.458500 | 0.268734 | -0.173055 | 0.045668 | -0.009908 | -0.017735 | -0.029876 | -0.048182 | 0.000000 | 0.000000 |
| 110.745300 | 0.289632 | -0.238663 | 0.071693 | -0.015614 | -0.035863 | -0.061291 | -0.038019 | 0.000000 | 0.000000 |
| 54.431160 | 0.155423 | -0.162397 | 0.054210 | -0.011877 | -0.013740 | -0.023026 | -0.097897 | 0.000000 | 0.000000 |
| 25.010960 | 0.062843 | 0.186935 | -0.091638 | 0.020312 | 0.016453 | 0.027017 | 0.199090 | 0.000000 | 0.000000 |
| 12.592620 | 0.099280 | 0.549569 | -0.369322 | 0.085603 | 0.232275 | 0.422997 | 0.202001 | 0.000000 | 0.000000 |
| 6.323202 | 0.069314 | 0.372312 | -0.361603 | 0.087027 | 0.092568 | 0.215309 | 0.977606 | 0.000000 | 0.000000 |
| 2.883384 | 0.008886 | 0.050571 | 0.273419 | -0.077582 | -0.033230 | -0.434316 | -3.003579 | 0.000000 | 0.000000 |
| 1.382868 | -0.000278 | -0.004073 | 0.688909 | -0.221492 | -0.986029 | -1.950348 | 1.801662 | 0.000000 | 0.000000 |
| 0.632201 | 0.000001 | -0.000273 | 0.329418 | -0.219626 | 0.404645 | 2.720233 | 0.974797 | 0.000000 | 0.000000 |
| 0.149238 | -0.000015 | -0.000261 | 0.015587 | 0.286989 | 1.688889 | -0.612324 | -3.897557 | 0.000000 | 0.000000 |
| 0.068494 | 0.000026 | 0.000255 | -0.004161 | 0.592743 | -0.847909 | -1.468329 | 5.227909 | 0.000000 | 0.000000 |
| 0.030381 | 0.000001 | -0.000030 | 0.002512 | 0.276225 | -0.681641 | 1.469516 | -2.518672 | 1.000000 | 0.000000 |
| 0.013480 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)