/usr/share/nwchem/libraries/aug-cc-pvdz-pp is in nwchem-data 6.3+r1-1build1.
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1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 | # aug-cc-pVDZ-PP EMSL Basis Set Exchange Library 3/15/13 10:19 AM
# Elements References
# -------- ----------
# Ga-As,In-Sb, Tl-Bi : K.A. Peterson, J. Chem. Phys. 119, 11099 (2003).
# Se-Kr, Te-Xe, Po-Rn : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and
# M. Dolg, J. Chem. Phys. 119, 11113 (2003).
# Cu, Zn, Pd, Ag, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (2005)
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
# I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
# Elements References
# -------- ----------
# Ga-As,In-Sb, Tl-Bi : K.A. Peterson, J. Chem. Phys., 119, 11099 (2003).
# Se-Kr, Te-Xe, Po-Rn : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., 119, 11113 (2003).
# Cu, Zn, Pd, Ag, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (2005)
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
# I : K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
basis "Cu_aug-cc-pVDZ-PP" SPHERICAL
Cu S
560.0880000 0.0006370 -0.0001360 -0.0003330
56.6486000 -0.0097350 0.0014010 0.0059300
35.4258000 0.0657930 -0.0131740 -0.0325490
11.0546000 -0.4150350 0.0956950 0.2110710
2.3068200 0.7466110 -0.2118740 -0.7305560
0.9514290 0.4621730 -0.2359440 0.1772420
0.1451840 0.0159830 0.5081150 1.7148730
Cu S
0.0503250 1.0000000
Cu S
0.0174000 1.0000000
Cu P
70.9739000 0.0036820 -0.0006280 -0.0009100
17.8510000 -0.0821280 0.0165630 0.0299140
4.2467900 0.3753790 -0.0845720 -0.1660940
1.8776000 0.5084090 -0.1412830 -0.2780000
0.7933350 0.2390950 -0.0035710 0.1575840
0.1934760 0.0158500 0.5190050 0.8304880
Cu P
0.0573930 1.0000000
Cu P
0.0170000 1.0000000
Cu D
60.3804000 0.0175640 -0.0222860
19.1121000 0.0991340 -0.1282740
6.9528800 0.2711710 -0.3627970
2.6099400 0.4061800 -0.3257220
0.9225670 0.3814270 0.3270870
Cu D
0.2836420 1.0000000
Cu D
0.0872000 1.0000000
Cu F
2.7482000 1.0000000
Cu F
0.9066000 1.0000000
end
basis "Zn_aug-cc-pVDZ-PP" SPHERICAL
Zn S
629.1260000 0.0005590 -0.0001210 0.0004210
62.9635000 -0.0096800 0.0014890 -0.0051090
39.5791000 0.0623540 -0.0127370 0.0414470
11.9173000 -0.4148790 0.0972460 -0.3416430
2.5082400 0.7544660 -0.2199170 1.4386170
1.0301900 0.4589960 -0.2364740 -0.9824290
0.1540020 0.0116640 0.5812910 -1.1876310
Zn S
0.0527950 1.0000000
Zn S
0.0181000 1.0000000
Zn P
92.9034000 0.0024880 -0.0004030 -0.0005300
19.7452000 -0.0791360 0.0154470 0.0247430
4.5507300 0.3880590 -0.0843250 -0.1424780
2.0019000 0.5093540 -0.1364890 -0.2340320
0.8438790 0.2245750 0.0008020 0.0921870
0.2033810 0.0126800 0.5157920 0.8377700
Zn P
0.0595720 1.0000000
Zn P
0.0174000 1.0000000
Zn D
71.2766000 0.0158950 -0.0225160
22.7604000 0.0924540 -0.1333030
8.3236900 0.2594720 -0.3932530
3.1687500 0.4033140 -0.3512140
1.1470300 0.3878340 0.4061710
Zn D
0.3666430 1.0000000
Zn D
0.1172000 1.0000000
Zn F
3.2168000 1.0000000
Zn F
1.0870000 1.0000000
end
basis "Ga_aug-cc-pVDZ-PP" SPHERICAL
Ga S
2848.2000000 0.0003620 -0.0000970
420.6640000 0.0021170 -0.0006140
29.8118000 0.1189640 -0.0310690
14.2207000 -0.4617230 0.1267840
2.6764300 0.7515590 -0.2642880
1.1335300 0.4472020 -0.2754710
Ga S
0.2072200 1.0000000
Ga S
0.0732510 1.0000000
Ga S
0.0222000 1.0000000
Ga P
109.6240000 0.0021010 -0.0002880
21.0855000 -0.0801960 0.0135550
4.9226000 0.3964150 -0.0736290
2.1559100 0.5190760 -0.1208600
0.9019130 0.2075200 -0.0019600
0.2020040 0.0078250 0.4932060
Ga P
0.0574620 1.0000000
Ga P
0.0145000 1.0000000
Ga D
85.7978000 0.0146680
27.6822000 0.0856210
10.1760000 0.2483360
3.9220800 0.4014140
1.4585800 0.3986040
0.4887600 0.1868980
Ga D
0.1772000 1.0000000
Ga D
0.0514000 1.0000000
end
basis "Ge_aug-cc-pVDZ-PP" SPHERICAL
Ge S
2611.7400000 0.0006560 -0.0002010
390.0300000 0.0035950 -0.0011760
34.2279000 0.1001260 -0.0291870
15.1072000 -0.4349590 0.1340270
2.9277400 0.7355000 -0.2958060
1.2715900 0.4585920 -0.3087300
Ge S
0.2624970 1.0000000
Ge S
0.0943060 1.0000000
Ge S
0.0310000 1.0000000
Ge P
108.3790000 0.0026780 -0.0004610
22.6697000 -0.0807630 0.0166580
5.3689700 0.3986760 -0.0917910
2.3602500 0.5230260 -0.1485590
1.0045800 0.1984560 0.0003080
0.2608400 0.0074040 0.5385500
Ge P
0.0792270 1.0000000
Ge P
0.0232000 1.0000000
Ge D
98.8248000 0.0130960
32.0078000 0.0811490
11.8456000 0.2432460
4.6277200 0.4014740
1.7584400 0.4024370
0.6091920 0.1785400
Ge D
0.2425000 1.0000000
Ge D
0.0780000 1.0000000
end
basis "As_aug-cc-pVDZ-PP" SPHERICAL
As S
2542.8100000 0.0011370 -0.0003900
381.1690000 0.0060550 -0.0021900
40.2342000 0.0841250 -0.0268530
16.1217000 -0.4052850 0.1368780
3.2018900 0.7129260 -0.3204570
1.4209600 0.4733760 -0.3373910
As S
0.3214430 1.0000000
As S
0.1167350 1.0000000
As S
0.0370000 1.0000000
As P
99.5349000 0.0038570 -0.0007720
24.1195000 -0.0851010 0.0199410
5.8419600 0.4047620 -0.1072100
2.5601000 0.5314780 -0.1722590
1.0930800 0.1840120 0.0087610
0.3184240 0.0057640 0.5697440
As P
0.1009720 1.0000000
As P
0.0308000 1.0000000
As D
113.5090000 0.0119800
36.8872000 0.0795440
13.6893000 0.2367550
5.3896400 0.4015340
2.0804600 0.4066860
0.7375680 0.1731620
As D
0.3078000 1.0000000
As D
0.1000000 1.0000000
end
basis "Se_aug-cc-pVDZ-PP" SPHERICAL
Se S
2609.7204000 0.0018290 -0.0006940
391.5228000 0.0097060 -0.0038660
48.2893000 0.0716060 -0.0248390
16.8019000 -0.3839800 0.1402070
3.5149000 0.6919260 -0.3422800
1.5894000 0.4918930 -0.3645980
Se S
0.3830000 1.0000000
Se S
0.1399000 1.0000000
Se S
0.0433000 1.0000000
Se P
100.0192000 0.0047610 -0.0010580
25.8909000 -0.0848990 0.0217090
6.2093000 0.4286550 -0.1262430
2.6613000 0.5430600 -0.1935450
1.0929000 0.1492830 0.0473730
0.3597000 0.0010710 0.5918060
Se P
0.1137000 1.0000000
Se P
0.0345000 1.0000000
Se D
128.5080000 0.0110110
41.5212000 0.0778560
15.5182000 0.2328190
6.1608200 0.4017880
2.4113400 0.4089460
0.8719360 0.1680930
Se D
0.3656000 1.0000000
Se D
0.1260000 1.0000000
end
basis "Br_aug-cc-pVDZ-PP" SPHERICAL
Br S
2808.6000000 0.0016060 -0.0006350
421.1800000 0.0083930 -0.0034920
50.3457000 0.0695780 -0.0251950
17.9133000 -0.3899080 0.1501130
3.8053100 0.6944970 -0.3662260
1.7496800 0.4913540 -0.3834220
Br S
0.4485550 1.0000000
Br S
0.1644980 1.0000000
Br S
0.0502000 1.0000000
Br P
105.7520000 0.0053410 -0.0013080
27.6368000 -0.0830840 0.0229210
6.5965600 0.4477660 -0.1450290
2.7852200 0.5506170 -0.2090370
1.0781200 0.1235000 0.0937300
0.3935370 -0.0037710 0.6050210
Br P
0.1274690 1.0000000
Br P
0.0394000 1.0000000
Br D
143.8650000 0.0102370
46.1163000 0.0760830
17.3694000 0.2298070
6.9510700 0.4033470
2.7560700 0.4097280
1.0117800 0.1627900
Br D
0.4291000 1.0000000
Br D
0.1548000 1.0000000
end
basis "Kr_aug-cc-pVDZ-PP" SPHERICAL
Kr S
2953.7500000 0.0024390 -0.0010480
443.1400000 0.0128680 -0.0058030
60.2268000 0.0634630 -0.0245890
18.2113000 -0.3849140 0.1562020
4.2286600 0.6677030 -0.3742040
1.9670300 0.5244550 -0.4126360
Kr S
0.5141110 1.0000000
Kr S
0.1898500 1.0000000
Kr S
0.0571000 1.0000000
Kr P
111.0130000 0.0060670 -0.0016020
29.1923000 -0.0832390 0.0243160
7.0812000 0.4575930 -0.1594620
2.9808900 0.5551010 -0.2199440
1.1049100 0.1106640 0.1369710
0.4287160 -0.0078940 0.6096080
Kr P
0.1428910 1.0000000
Kr P
0.0443000 1.0000000
Kr D
159.6040000 0.0096730
50.7517000 0.0749540
19.2789000 0.2275310
7.7583600 0.4035260
3.1064900 0.4110820
1.1555800 0.1588670
Kr D
0.5000000 1.0000000
Kr D
0.1836000 1.0000000
end
basis "Y_aug-cc-pVDZ-PP" SPHERICAL
Y S
29.2935000 0.0066660 -0.0013580 0.0112420
16.6827000 -0.0497340 0.0123920 -0.0574010
10.4235000 0.1315590 -0.0375720 0.1106480
3.0952600 -0.5243820 0.1741090 -0.3769430
0.7079710 0.7863790 -0.3385090 1.2026360
0.3225670 0.4639580 -0.3354170 -0.4875820
0.0690850 0.0204860 0.6581470 -1.8636390
Y S
0.0274150 1.0000000
Y S
0.0109000 1.0000000
Y P
9.0271500 0.0203960 -0.0056190 0.0111310
4.0242700 -0.1536620 0.0465110 -0.0963010
0.9906740 0.4320820 -0.1495270 0.2986850
0.4727970 0.4983480 -0.2243370 0.8892190
0.2197340 0.1957420 -0.0114700 -1.4854780
0.0800880 0.0140830 0.6364970 -0.1131120
Y P
0.0306400 1.0000000
Y P
0.0117000 1.0000000
Y D
4.3045000 -0.0043910 0.0044330
1.3201900 0.1196820 -0.1499100
0.5614050 0.2962740 -0.3732930
0.2267020 0.3908730 -0.3129870
0.0879490 0.3539610 0.4218970
Y D
0.0323050 1.0000000
Y D
0.0119000 1.0000000
Y F
0.2028000 1.0000000
Y F
0.0484000 1.0000000
end
basis "Zr_aug-cc-pVDZ-PP" SPHERICAL
Zr S
53.4460000 0.0014860 -0.0003080 0.0028110
17.0981000 -0.0365920 0.0096310 -0.0412920
10.6875000 0.1321550 -0.0390430 0.1148910
3.3913400 -0.5464540 0.1847170 -0.4348090
0.7884750 0.8022910 -0.3584690 1.4174320
0.3599820 0.4583040 -0.3208280 -0.7286190
0.0777920 0.0203880 0.6560480 -1.6769590
Zr S
0.0302340 1.0000000
Zr S
0.0118000 1.0000000
Zr P
9.9011600 0.0214360 -0.0058310 -0.0078290
4.4181900 -0.1604130 0.0481520 0.0660080
1.0931000 0.4543260 -0.1600800 -0.2113740
0.5187860 0.4991190 -0.2201350 -0.3575490
0.2363630 0.1777830 0.0355150 0.1703870
0.0847070 0.0104040 0.6181780 0.8518400
Zr P
0.0311380 1.0000000
Zr P
0.0114000 1.0000000
Zr D
4.3948700 -0.0082920 0.0084760
1.5708900 0.1278490 -0.1579890
0.6923540 0.3219090 -0.3979000
0.2904140 0.3998190 -0.2555990
0.1158780 0.3194760 0.4914180
Zr D
0.0429250 1.0000000
Zr D
0.0159000 1.0000000
Zr F
0.3272000 1.0000000
Zr F
0.0891000 1.0000000
end
basis "Nb_aug-cc-pVDZ-PP" SPHERICAL
Nb S
80.8096000 0.0008890 -0.0002000 0.0015640
17.9220000 -0.0347930 0.0093020 -0.0382840
11.2050000 0.1389100 -0.0414910 0.1209450
3.6990100 -0.5655680 0.1923710 -0.4647790
0.8712090 0.8147210 -0.3713520 1.5031600
0.3974440 0.4547970 -0.3068350 -0.8262330
0.0854690 0.0200510 0.6546160 -1.5845850
Nb S
0.0326640 1.0000000
Nb S
0.0125000 1.0000000
Nb P
10.6457000 0.0234360 -0.0064960 -0.0091300
4.8235100 -0.1683110 0.0513810 0.0732300
1.2030900 0.4693810 -0.1706080 -0.2370360
0.5695080 0.4980520 -0.2198720 -0.3685640
0.2569700 0.1675400 0.0561670 0.2364390
0.0929460 0.0087660 0.6165950 0.8267330
Nb P
0.0338800 1.0000000
Nb P
0.0123000 1.0000000
Nb D
4.5456300 -0.0104650 0.0105280
1.8272300 0.1305530 -0.1615000
0.8257640 0.3347580 -0.4113720
0.3551560 0.4020270 -0.2117820
0.1447240 0.3008350 0.4861590
Nb D
0.0543230 1.0000000
Nb D
0.0204000 1.0000000
Nb F
0.4690000 1.0000000
Nb F
0.1387000 1.0000000
end
basis "Mo_aug-cc-pVDZ-PP" SPHERICAL
Mo S
106.9780000 0.0007350 -0.0001760 0.0011660
18.8824000 -0.0350900 0.0093320 -0.0376070
11.8077000 0.1473480 -0.0438110 0.1259800
4.0211800 -0.5833630 0.1972320 -0.4752370
0.9568160 0.8256350 -0.3773110 1.4989830
0.4356920 0.4523110 -0.2939670 -0.8223450
0.0925180 0.0190550 0.6498330 -1.5606240
Mo S
0.0348540 1.0000000
Mo S
0.0131000 1.0000000
Mo P
11.4118000 0.0253450 -0.0070220 -0.0104200
5.2453500 -0.1752130 0.0533390 0.0798670
1.3188400 0.4812720 -0.1756430 -0.2629000
0.6229830 0.4972610 -0.2162130 -0.3651840
0.2791080 0.1595550 0.0679580 0.2866730
0.1005260 0.0075430 0.6128160 0.8002580
Mo P
0.0362770 1.0000000
Mo P
0.0131000 1.0000000
Mo D
5.2576100 -0.0147610 0.0154390
2.1046200 0.1319820 -0.1606210
0.9582010 0.3470860 -0.4232290
0.4140470 0.4054710 -0.1923390
0.1684500 0.2880580 0.5314590
Mo D
0.0623420 1.0000000
Mo D
0.0231000 1.0000000
Mo F
0.6007000 1.0000000
Mo F
0.1850000 1.0000000
end
basis "Tc_aug-cc-pVDZ-PP" SPHERICAL
Tc S
132.6560000 0.0006860 -0.0001680 0.0009800
19.8986000 -0.0360010 0.0093110 -0.0378410
12.4450000 0.1564650 -0.0455350 0.1317670
4.3605000 -0.5995730 0.1986020 -0.4834180
1.0443600 0.8357100 -0.3749740 1.4848540
0.4741590 0.4490550 -0.2817600 -0.8047310
0.0987360 0.0183780 0.6329980 -1.5511910
Tc S
0.0367360 1.0000000
Tc S
0.0137000 1.0000000
Tc P
12.1789000 0.0273140 -0.0074300 -0.0116300
5.6848400 -0.1814030 0.0541370 0.0854050
1.4398300 0.4908910 -0.1762270 -0.2844050
0.6789090 0.4965410 -0.2096540 -0.3578760
0.3025150 0.1532990 0.0734980 0.3260330
0.1073070 0.0067000 0.6070490 0.7801240
Tc P
0.0381770 1.0000000
Tc P
0.0136000 1.0000000
Tc D
5.7601300 -0.0164110 0.0169910
2.3642400 0.1344070 -0.1548960
1.0887100 0.3547260 -0.4281920
0.4740600 0.4044790 -0.1789920
0.1936070 0.2788770 0.5346560
Tc D
0.0714600 1.0000000
Tc D
0.0264000 1.0000000
Tc F
0.7228000 1.0000000
Tc F
0.2272000 1.0000000
end
basis "Ru_aug-cc-pVDZ-PP" SPHERICAL
Ru S
159.3720000 0.0006730 -0.0001690 0.0008950
20.9016000 -0.0371610 0.0093920 -0.0396350
13.0741000 0.1665170 -0.0477130 0.1442430
4.7147400 -0.6159540 0.2011130 -0.5192870
1.1361200 0.8428300 -0.3734210 1.5854040
0.5154640 0.4477630 -0.2738590 -0.9082030
0.1067670 0.0184450 0.6093840 -1.4720020
Ru S
0.0392180 1.0000000
Ru S
0.0144000 1.0000000
Ru P
12.8738000 0.0299680 -0.0078010 -0.0135020
6.1475000 -0.1879300 0.0536560 0.0937330
1.5652400 0.4999900 -0.1719400 -0.3159100
0.7361940 0.4957320 -0.1991700 -0.3618000
0.3263170 0.1475150 0.0744110 0.4008770
0.1124070 0.0060880 0.5971370 0.7537660
Ru P
0.0391720 1.0000000
Ru P
0.0137000 1.0000000
Ru D
6.2126500 -0.0245970 0.0261160
2.7853900 0.1273340 -0.1459400
1.2685100 0.3570810 -0.4425210
0.5517900 0.4082070 -0.1690200
0.2247310 0.2812400 0.5052370
Ru D
0.0824110 1.0000000
Ru D
0.0302000 1.0000000
Ru F
0.8500000 1.0000000
Ru F
0.2719000 1.0000000
end
basis "Rh_aug-cc-pVDZ-PP" SPHERICAL
Rh S
184.6660000 0.0006920 -0.0001780 0.0008370
21.9974000 -0.0383930 0.0094560 -0.0402860
13.7616000 0.1760190 -0.0494720 0.1506490
5.0872000 -0.6299250 0.2018670 -0.5268510
1.2294000 0.8495440 -0.3698090 1.5723820
0.5568140 0.4457290 -0.2653310 -0.8876430
0.1140670 0.0182040 0.5891540 -1.4709450
Rh S
0.0414150 1.0000000
Rh S
0.0150000 1.0000000
Rh P
13.6985000 0.0318210 -0.0085830 -0.0151640
6.6247600 -0.1930280 0.0568110 0.1011250
1.6961300 0.5062420 -0.1801720 -0.3456410
0.7973510 0.4949020 -0.2034110 -0.3454850
0.3520340 0.1440300 0.0848180 0.4221020
0.1233420 0.0056080 0.6010570 0.7304790
Rh P
0.0431300 1.0000000
Rh P
0.0151000 1.0000000
Rh D
18.7370000 0.0064810 -0.0075900
11.7046000 -0.0139420 0.0162940
2.2555800 0.2506820 -0.3347730
0.9494110 0.4511110 -0.4463960
0.3661640 0.3839990 0.3299670
Rh D
0.1239770 1.0000000
Rh D
0.0420000 1.0000000
Rh F
0.9936000 1.0000000
Rh F
0.3222000 1.0000000
end
basis "Pd_aug-cc-pVDZ-PP" SPHERICAL
Pd S
208.1230000 0.0007270 -0.0001890 0.0008000
22.8525000 -0.0409280 0.0098180 -0.0417810
14.2986000 0.1922850 -0.0528760 0.1593620
5.4880100 -0.6501040 0.2035110 -0.5231230
1.3253200 0.8565530 -0.3639350 1.4917730
0.5989570 0.4438760 -0.2582190 -0.7916960
0.1209830 0.0178500 0.5704320 -1.5172540
Pd S
0.0434590 1.0000000
Pd S
0.0156000 1.0000000
Pd P
14.0509000 0.0379970 -0.0093130 -0.0186030
7.1390600 -0.2040770 0.0546710 0.1098650
1.8300700 0.5137680 -0.1661610 -0.3664000
0.8583350 0.4942400 -0.1858420 -0.3473160
0.3772750 0.1402910 0.0731610 0.4820340
0.1256960 0.0051570 0.5861720 0.7096400
Pd P
0.0426590 1.0000000
Pd P
0.0145000 1.0000000
Pd D
19.2539000 0.0066240 -0.0078390
10.5848000 -0.0184110 0.0218380
2.4561900 0.2633960 -0.3691550
1.0352900 0.4524480 -0.4309590
0.4020080 0.3758330 0.3749650
Pd D
0.1370570 1.0000000
Pd D
0.0467000 1.0000000
Pd F
1.1484000 1.0000000
Pd F
0.3788000 1.0000000
end
basis "Ag_aug-cc-pVDZ-PP" SPHERICAL
Ag S
180.0750000 0.0008490 -0.0002030 -0.0008620
21.8987000 -0.0654500 0.0157230 0.0525460
13.8670000 0.2977650 -0.0792290 -0.2081000
6.1426300 -0.7531210 0.2226340 0.5249720
1.4381400 0.8811750 -0.3491960 -1.2701730
0.6483820 0.4351760 -0.2559780 0.5393730
0.1288820 0.0147380 0.5486660 1.6533910
Ag S
0.0457380 1.0000000
Ag S
0.0162000 1.0000000
Ag P
11.8751000 0.1162480 -0.0282840 -0.0528570
8.0024500 -0.3072860 0.0783470 0.1470390
2.0176600 0.5157360 -0.1567410 -0.3129730
0.9542300 0.5031040 -0.1886250 -0.3708280
0.4231180 0.1420950 0.0635650 0.4236290
0.1358850 0.0051530 0.5817780 0.7536550
Ag P
0.0454010 1.0000000
Ag P
0.0152000 1.0000000
Ag D
26.4320000 0.0034790 -0.0047330
11.0345000 -0.0138480 0.0190700
2.7378700 0.2545990 -0.4332980
1.1957500 0.4498490 -0.4445680
0.4820420 0.3757380 0.4914420
Ag D
0.1729080 1.0000000
Ag D
0.0620000 1.0000000
Ag F
1.3299000 1.0000000
Ag F
0.4449000 1.0000000
end
basis "Cd_aug-cc-pVDZ-PP" SPHERICAL
Cd S
223.8530000 0.0008710 -0.0002290 0.0010770
23.0948000 -0.0643070 0.0155940 -0.0716490
14.6522000 0.3013160 -0.0810470 0.2889750
6.5704440 -0.7605240 0.2272510 -0.7315460
1.5378300 0.8940710 -0.3625630 1.9768990
0.6909840 0.4278790 -0.2507830 -1.3519510
0.1349130 0.0101880 0.6135330 -1.1186740
Cd S
0.0474420 1.0000000
Cd S
0.0167000 1.0000000
Cd P
13.7175000 0.0776160 -0.0180110 -0.0307300
8.4632200 -0.2579430 0.0637170 0.1087440
2.1182000 0.5352740 -0.1587410 -0.2782310
0.9892620 0.4963620 -0.1762800 -0.3293900
0.4317810 0.1231090 0.0710060 0.3546300
0.1391600 0.0032100 0.5775860 0.7814580
Cd P
0.0461490 1.0000000
Cd P
0.0153000 1.0000000
Cd D
31.6697000 0.0031630 -0.0048710
12.2214000 -0.0117910 0.0185820
3.1219900 0.2411940 -0.4766730
1.3894100 0.4489980 -0.4576040
0.5732030 0.3802110 0.5714620
Cd D
0.2117080 1.0000000
Cd D
0.0782000 1.0000000
Cd F
1.5393000 1.0000000
Cd F
0.5177000 1.0000000
end
basis "In_aug-cc-pVDZ-PP" SPHERICAL
In S
265.1310000 0.0007700 -0.0002300
25.5694000 -0.0527910 0.0140880
16.0041000 0.2593430 -0.0786150
6.8188500 -0.7392890 0.2528640
1.6667600 0.8857730 -0.4155450
0.7692320 0.4425920 -0.2966470
In S
0.1704150 1.0000000
In S
0.0622300 1.0000000
In S
0.0203000 1.0000000
In P
14.4691000 0.0901770 -0.0190230
9.2808300 -0.2676420 0.0591570
2.0820100 0.6644830 -0.1807490
0.8443140 0.4616900 -0.1145820
0.1869000 0.0270590 0.4407390
In P
0.0547770 1.0000000
In P
0.0141000 1.0000000
In D
30.7879000 0.0057660
19.2555000 -0.0107080
3.1966200 0.2938600
1.3321000 0.5108690
0.5046190 0.3415190
In D
0.1498000 1.0000000
In D
0.0472000 1.0000000
end
basis "Sn_aug-cc-pVDZ-PP" SPHERICAL
Sn S
380.3660000 0.0011650 -0.0004420
28.5822000 -0.0260060 0.0057020
17.8892000 0.1660430 -0.0528940
6.9286200 -0.6589140 0.2520870
1.7839100 0.8693360 -0.4703430
0.8431380 0.4521320 -0.3161440
Sn S
0.2052280 1.0000000
Sn S
0.0766360 1.0000000
Sn S
0.0275000 1.0000000
Sn P
18.5489000 0.0370210 -0.0090520
9.5669600 -0.1938660 0.0517620
2.2186100 0.6575940 -0.2217430
0.9214590 0.4555060 -0.1242790
0.2178580 0.0272160 0.5218530
Sn P
0.0693200 1.0000000
Sn P
0.0209000 1.0000000
Sn D
38.5626000 0.0042610
21.7613000 -0.0068970
3.6611100 0.2762770
1.5583300 0.5143230
0.6095230 0.3445590
Sn D
0.1897000 1.0000000
Sn D
0.0649000 1.0000000
end
basis "Sb_aug-cc-pVDZ-PP" SPHERICAL
Sb S
371.5840000 0.0015910 0.0006540
26.5392000 -0.0416840 -0.0109620
16.6213000 0.2733430 0.0938330
7.7355100 -0.7676850 -0.3040090
1.8923400 0.8994960 0.5084090
0.9104310 0.4313870 0.3392390
Sb S
0.2442310 1.0000000
Sb S
0.0923970 1.0000000
Sb S
0.0327000 1.0000000
Sb P
16.0509000 0.0921570 -0.0253130
10.2621000 -0.2755590 0.0797960
2.4283200 0.6586400 -0.2420940
1.0336000 0.4668920 -0.1486050
0.2594400 0.0285110 0.5489440
Sb P
0.0861080 1.0000000
Sb P
0.0271000 1.0000000
Sb D
45.4785000 0.0032590
18.5114000 -0.0054970
3.9160000 0.2799530
1.7148200 0.5127510
0.6973190 0.3328720
Sb D
0.2304000 1.0000000
Sb D
0.0802000 1.0000000
end
basis "Te_aug-cc-pVDZ-PP" SPHERICAL
Te S
2111.1900000 0.0006120 0.0002510
311.6910000 0.0032070 0.0014570
13.8226000 0.4055120 0.1637020
8.7174800 -0.9325880 -0.3984550
1.9830300 0.9196570 0.5780740
0.9703770 0.4046710 0.3271240
Te S
0.2797650 1.0000000
Te S
0.1067760 1.0000000
Te S
0.0369000 1.0000000
Te P
17.0629000 0.0893400 -0.0268610
10.8306000 -0.2711680 0.0863040
2.5938000 0.6620230 -0.2735020
1.1267600 0.4607440 -0.1513900
0.3001760 0.0288090 0.5839760
Te P
0.0975510 1.0000000
Te P
0.0299000 1.0000000
Te D
50.9106000 0.0033540
18.4647000 -0.0036420
4.2761700 0.2780800
1.8977000 0.5163480
0.7864800 0.3265710
Te D
0.2638000 1.0000000
Te D
0.0988000 1.0000000
end
basis "I_aug-cc-pVDZ-PP" SPHERICAL
I S
2.449790E+03 4.190000E-04 1.750000E-04
3.598080E+02 2.240000E-03 1.057000E-03
1.440580E+01 3.972230E-01 1.690000E-01
9.076320E+00 -9.322490E-01 -4.217930E-01
2.088100E+00 9.371380E-01 6.388640E-01
1.034980E+00 3.920860E-01 3.201150E-01
I S
3.162840E-01 1.0000000
I S
1.217190E-01 1.0000000
I S
4.200000E-02 1.0000000
I P
1.953010E+01 5.893400E-02 -1.883600E-02
1.108820E+01 -2.309300E-01 8.000600E-02
2.715630E+00 6.648010E-01 -3.066520E-01
1.204300E+00 4.506730E-01 -1.475940E-01
3.399450E-01 2.898000E-02 6.075060E-01
I P
1.108810E-01 1.0000000
I P
3.380000E-02 1.0000000
I D
4.547650E+01 4.266000E-03
1.319280E+01 -1.362500E-02
4.227410E+00 3.097560E-01
1.942800E+00 5.097720E-01
8.397710E-01 2.974610E-01
I D
3.000000E-01 1.0000000
I D
1.191000E-01 1.0000000
end
basis "Xe_aug-cc-pVDZ-PP" SPHERICAL
Xe S
2058.3200000 0.0009380 -0.0004380
307.4270000 0.0044200 -0.0022770
15.7815000 0.3543950 -0.1557960
9.5447000 -0.8885140 0.4175780
2.2296900 0.9496240 -0.6793250
1.1120000 0.3810660 -0.3183090
Xe S
0.3554300 1.0000000
Xe S
0.1377260 1.0000000
Xe S
0.0473000 1.0000000
Xe P
20.1725000 0.0687400 -0.0229670
11.8122000 -0.2446140 0.0881150
2.9346000 0.6676480 -0.3233110
1.3189000 0.4501800 -0.1542280
0.3858160 0.0286890 0.6228820
Xe P
0.1269610 1.0000000
Xe P
0.0379000 1.0000000
Xe D
52.6666000 0.0048070
14.3464000 -0.0045170
4.8159700 0.3015100
2.2149600 0.5120370
0.9611280 0.2990900
Xe D
0.3412000 1.0000000
Xe D
0.1404000 1.0000000
end
basis "Hf_aug-cc-pVDZ-PP" SPHERICAL
Hf S
29.2650000 0.0294330 -0.0090770 0.0309420
18.3491000 -0.1987340 0.0611920 -0.1631770
11.5257000 0.4359330 -0.1354740 0.3100050
4.3859900 -0.7730970 0.2530470 -0.5289420
0.8910800 0.8677580 -0.3699320 1.2562440
0.4057400 0.4202920 -0.3314430 -0.4970260
0.0950670 0.0131930 0.6577990 -1.8102840
Hf S
0.0358680 1.0000000
Hf S
0.0135000 1.0000000
Hf P
7.1199600 0.1786130 -0.0485910 -0.0658780
4.6018200 -0.5085500 0.1398590 0.1871460
2.9004600 0.1812060 -0.0462230 -0.0488380
0.9377910 0.6364370 -0.2282940 -0.3615180
0.3915000 0.4348840 -0.1575630 -0.1743340
0.1071520 0.0442170 0.5288190 0.9190410
Hf P
0.0367710 1.0000000
Hf P
0.0126000 1.0000000
Hf D
7.4982700 0.0144910 -0.0165460
4.6961800 -0.0529680 0.0618730
1.0636000 0.2380440 -0.3167410
0.4188210 0.4352750 -0.5274120
0.1545660 0.4244200 0.3428660
Hf D
0.0526440 1.0000000
Hf D
0.0179000 1.0000000
Hf F
0.2700000 1.0000000
Hf F
0.0824000 1.0000000
end
basis "Ta_aug-cc-pVDZ-PP" SPHERICAL
Ta S
29.8670000 0.0287250 -0.0091320 0.0324720
18.7203000 -0.1985810 0.0630170 -0.1723550
11.7533000 0.4482880 -0.1437480 0.3341840
4.5708900 -0.7983960 0.2705360 -0.5725580
0.9478400 0.8861040 -0.4015970 1.3652610
0.4340380 0.4136940 -0.3195670 -0.6032250
0.1050310 0.0121460 0.6651050 -1.7315730
Ta S
0.0389480 1.0000000
Ta S
0.0144000 1.0000000
Ta P
7.3652400 0.1796820 -0.0508780 -0.0697670
4.7544000 -0.5211000 0.1495500 0.2016550
2.9959500 0.1911040 -0.0507540 -0.0482900
0.9941230 0.6464550 -0.2483790 -0.4247200
0.4196000 0.4240400 -0.1478010 -0.1275720
0.1182390 0.0425600 0.5415390 0.9415430
Ta P
0.0401010 1.0000000
Ta P
0.0136000 1.0000000
Ta D
7.5616000 0.0178690 -0.0205840
4.7408700 -0.0661360 0.0780240
1.1697500 0.2554580 -0.3544000
0.4793100 0.4454920 -0.5155940
0.1837040 0.4029670 0.4207610
Ta D
0.0644090 1.0000000
Ta D
0.0226000 1.0000000
Ta F
0.3735000 1.0000000
Ta F
0.1286000 1.0000000
end
basis "W_aug-cc-pVDZ-PP" SPHERICAL
W S
31.1844000 0.0268990 -0.0086330 0.0314780
19.5385000 -0.1892380 0.0609770 -0.1676990
12.2602000 0.4339650 -0.1418640 0.3282920
4.7203700 -0.8043720 0.2797320 -0.5865250
1.0095700 0.9015400 -0.4285050 1.4154490
0.4634560 0.4101950 -0.3050150 -0.6488270
0.1137920 0.0110440 0.6713040 -1.6892530
W S
0.0416420 1.0000000
W S
0.0152000 1.0000000
W P
7.7873800 0.1852090 -0.0535080 -0.0749390
5.0493000 -0.5283120 0.1546790 0.2120220
3.1860200 0.1871580 -0.0504270 -0.0424460
1.0593700 0.6560130 -0.2604500 -0.4793750
0.4491060 0.4179250 -0.1384050 -0.0766750
0.1276250 0.0409650 0.5459010 0.9477960
W P
0.0427440 1.0000000
W P
0.0143000 1.0000000
W D
8.3098300 0.0219490 -0.0263810
5.2246300 -0.0773760 0.0952520
1.2952900 0.2632410 -0.3960520
0.5397610 0.4595460 -0.5079960
0.2089270 0.3922120 0.5236000
W D
0.0731130 1.0000000
W D
0.0256000 1.0000000
W F
0.4769000 1.0000000
W F
0.1768000 1.0000000
end
basis "Re_aug-cc-pVDZ-PP" SPHERICAL
Re S
33.0133000 0.0221330 -0.0070680 0.0274240
20.6658000 -0.1618310 0.0530520 -0.1468310
12.9498000 0.3812300 -0.1282310 0.2908580
4.7782300 -0.7875220 0.2853960 -0.5801000
1.0858000 0.8980810 -0.4487810 1.4204980
0.5000250 0.4224690 -0.2976680 -0.6321790
0.1210690 0.0172060 0.6634730 -1.6875030
Re S
0.0438810 1.0000000
Re S
0.0159000 1.0000000
Re P
8.6759800 0.1394900 -0.0412390 -0.0651350
5.6538200 -0.3569770 0.1083450 0.1725300
1.4063900 0.4818040 -0.1688840 -0.2649320
0.6920560 0.5117960 -0.2386860 -0.4743410
0.3163520 0.1708180 0.0632430 0.3991830
0.1093090 0.0097820 0.6102210 0.8030920
Re P
0.0385810 1.0000000
Re P
0.0136000 1.0000000
Re D
8.6719700 0.0171910 -0.0203340
5.4414200 -0.0665390 0.0775390
1.3750800 0.2711570 -0.3686920
0.5838300 0.4487710 -0.4745880
0.2293620 0.3778590 0.4599950
Re D
0.0808850 1.0000000
Re D
0.0285000 1.0000000
Re F
0.5533000 1.0000000
Re F
0.2126000 1.0000000
end
basis "Os_aug-cc-pVDZ-PP" SPHERICAL
Os S
34.5933000 0.0194050 -0.0059240 0.0286790
21.6442000 -0.1468750 0.0475810 -0.1533520
13.5521000 0.3551890 -0.1198590 0.3066570
4.8950800 -0.7883690 0.2905900 -0.6590400
1.1634600 0.9033000 -0.4633260 1.6880660
0.5380840 0.4302560 -0.2910580 -0.9098660
0.1306730 0.0181640 0.6489970 -1.5178370
Os S
0.0469820 1.0000000
Os S
0.0169000 1.0000000
Os P
9.1259400 0.1316100 -0.0379630 -0.0676070
5.8907300 -0.3487910 0.1036120 0.1858450
1.4397800 0.5276330 -0.1857190 -0.3480470
0.6929760 0.5000040 -0.2213770 -0.4511480
0.3084380 0.1387070 0.0960590 0.5586130
0.1086800 0.0055910 0.6029380 0.7068530
Os P
0.0381830 1.0000000
Os P
0.0134000 1.0000000
Os D
9.3395000 0.0158420 -0.0209240
5.8557100 -0.0635100 0.0807150
1.4647600 0.2828700 -0.4242800
0.6312200 0.4507810 -0.4620180
0.2506620 0.3664550 0.5555660
Os D
0.0891640 1.0000000
Os D
0.0317000 1.0000000
Os F
0.6278000 1.0000000
Os F
0.2478000 1.0000000
end
basis "Ir_aug-cc-pVDZ-PP" SPHERICAL
Ir S
36.0577000 0.0172890 -0.0049480 0.0290550
22.5516000 -0.1359910 0.0431240 -0.1546790
14.1116000 0.3386690 -0.1138030 0.3116730
5.0447500 -0.7941690 0.2953180 -0.7039290
1.2441700 0.9080010 -0.4732180 1.8161160
0.5769240 0.4378070 -0.2840000 -1.0291110
0.1394660 0.0187690 0.6351880 -1.4393180
Ir S
0.0497400 1.0000000
Ir S
0.0177000 1.0000000
Ir P
9.5858000 0.1256510 -0.0379390 -0.0740030
6.1408800 -0.3433060 0.1069870 0.2101790
1.4976000 0.5536780 -0.2083670 -0.4612670
0.7141440 0.4910420 -0.2217720 -0.3768670
0.3120660 0.1228370 0.1266520 0.6521120
0.1151600 0.0033780 0.6103680 0.6073860
Ir P
0.0412770 1.0000000
Ir P
0.0148000 1.0000000
Ir D
9.9606900 0.0154630 -0.0198010
6.2430300 -0.0631200 0.0777020
1.5631700 0.2923090 -0.4252400
0.6819400 0.4527480 -0.4331870
0.2734460 0.3571590 0.4752470
Ir D
0.0980080 1.0000000
Ir D
0.0351000 1.0000000
Ir F
0.7127000 1.0000000
Ir F
0.2898000 1.0000000
end
basis "Pt_aug-cc-pVDZ-PP" SPHERICAL
Pt S
37.3750000 0.0156980 -0.0041400 0.0303040
23.3685000 -0.1285150 0.0396870 -0.1595530
14.6164000 0.3299960 -0.1100630 0.3222870
5.2209620 -0.8039770 0.3003960 -0.7469090
1.3267320 0.9127650 -0.4809750 1.9183060
0.6163210 0.4444260 -0.2769970 -1.1164460
0.1480680 0.0192250 0.6216130 -1.3836520
Pt S
0.0523910 1.0000000
Pt S
0.0185000 1.0000000
Pt P
9.9926800 0.1240460 -0.0346870 -0.0771530
6.3831700 -0.3446320 0.0999320 0.2234940
1.5696500 0.5711200 -0.2018840 -0.5228040
0.7427790 0.4873560 -0.1984590 -0.3298980
0.3180200 0.1119590 0.1230340 0.7297730
0.1141460 0.0019280 0.5955770 0.5372880
Pt P
0.0398630 1.0000000
Pt P
0.0139000 1.0000000
Pt D
10.4126000 0.0150800 -0.0198660
6.5226600 -0.0622950 0.0796630
1.6643000 0.3006490 -0.4687940
0.7342080 0.4539610 -0.4051740
0.2974070 0.3490010 0.5192890
Pt D
0.1075990 1.0000000
Pt D
0.0389000 1.0000000
Pt F
0.8018000 1.0000000
Pt F
0.3357000 1.0000000
end
basis "Au_aug-cc-pVDZ-PP" SPHERICAL
Au S
38.0008000 0.0200090 -0.0053040 0.0323400
23.9725000 -0.1516790 0.0463180 -0.1717620
15.2182000 0.3639600 -0.1199400 0.3395030
5.5399900 -0.8213260 0.3040620 -0.7461790
1.3855100 0.9366410 -0.4945010 1.9174980
0.6424610 0.4235270 -0.2555160 -1.1299310
0.1564960 0.0162500 0.6091630 -1.3662840
Au S
0.0549100 1.0000000
Au S
0.0193000 1.0000000
Au P
10.3092000 0.1282170 -0.0358850 -0.0772420
6.6276500 -0.3537900 0.1028900 0.2226110
1.6744700 0.5662110 -0.2009880 -0.4953530
0.8011160 0.4931710 -0.2010450 -0.3607470
0.3468790 0.1137750 0.1165490 0.7100000
0.1227010 0.0025340 0.5949690 0.5688390
Au P
0.0424280 1.0000000
Au P
0.0147000 1.0000000
Au D
11.0027000 0.0164670 -0.0236280
6.8916600 -0.0680130 0.0956720
1.8080800 0.2994920 -0.5412940
0.8210510 0.4543030 -0.3955330
0.3441610 0.3442240 0.6191650
Au D
0.1297430 1.0000000
Au D
0.0489000 1.0000000
Au F
0.8919000 1.0000000
Au F
0.3789000 1.0000000
end
basis "Hg_aug-cc-pVDZ-PP" SPHERICAL
Hg S
41.4804000 0.0100720 0.0020320 0.0218280
22.5328000 -0.1147810 -0.0323140 -0.1555640
14.0790000 0.3564080 0.1153500 0.3860250
5.7247400 -0.8484430 -0.3177630 -0.8961040
1.4794800 0.9405960 0.5135230 2.3321950
0.6882660 0.4353290 0.2500500 -1.5976600
0.1641810 0.0131780 -0.6488410 -1.0536460
Hg S
0.0572230 1.0000000
Hg S
0.0199000 1.0000000
Hg P
10.5805000 0.1286920 -0.0344430 0.0714680
6.8053900 -0.3608420 0.1009290 -0.2108590
1.7901600 0.5641170 -0.1924390 0.4452040
0.8622610 0.5002740 -0.1960690 0.3916080
0.3752770 0.1137850 0.1042040 -0.6670830
0.1284210 0.0029390 0.5873870 -0.6195740
Hg P
0.0434470 1.0000000
Hg P
0.0147000 1.0000000
Hg D
11.5841000 0.0167290 -0.0249840
7.2487900 -0.0695580 0.1041030
1.9366200 0.3034370 -0.6169860
0.8987480 0.4548780 -0.3538260
0.3869310 0.3368080 0.6872800
Hg D
0.1504660 1.0000000
Hg D
0.0585000 1.0000000
Hg F
0.9974000 1.0000000
Hg F
0.4377000 1.0000000
end
basis "Tl_aug-cc-pVDZ-PP" SPHERICAL
Tl S
36.1096000 0.0229790 0.0059010
22.5732000 -0.1728970 -0.0544410
14.1144000 0.4807030 0.1709120
6.1597600 -0.9532140 -0.3868060
1.5706900 0.9608670 0.5717530
0.7459610 0.4319720 0.2895580
Tl S
0.1958840 1.0000000
Tl S
0.0710030 1.0000000
Tl S
0.0206000 1.0000000
Tl P
10.3856000 0.1621170 -0.0391990
7.0093900 -0.4046950 0.1017260
1.7768800 0.6949780 -0.2199420
0.7479420 0.4664960 -0.1194500
0.1768080 0.0280130 0.4597680
Tl P
0.0515320 1.0000000
Tl P
0.0130000 1.0000000
Tl D
10.9087000 0.0217120
6.8364900 -0.0832690
1.9974900 0.3418070
0.9144720 0.4833160
0.3895180 0.3047550
Tl D
0.1501000 1.0000000
Tl D
0.0437000 1.0000000
end
basis "Pb_aug-cc-pVDZ-PP" SPHERICAL
Pb S
37.4583000 0.0248240 0.0067850
23.3170000 -0.1810620 -0.0601870
14.5759000 0.5007060 0.1889710
6.4337600 -0.9797370 -0.4248380
1.6671900 0.9666300 0.6220350
0.8077320 0.4364870 0.3160880
Pb S
0.2270840 1.0000000
Pb S
0.0842520 1.0000000
Pb S
0.0278000 1.0000000
Pb P
10.6186000 0.1701740 -0.0479540
7.1878100 -0.4241790 0.1245560
1.8943900 0.6934430 -0.2597760
0.8167090 0.4737730 -0.1414800
0.2036880 0.0290470 0.5317690
Pb P
0.0649730 1.0000000
Pb P
0.0197000 1.0000000
Pb D
13.7266000 0.0107870
6.9898300 -0.0666500
2.1735200 0.3342590
1.0281200 0.4826840
0.4558570 0.3004140
Pb D
0.1822000 1.0000000
Pb D
0.0609000 1.0000000
end
basis "Bi_aug-cc-pVDZ-PP" SPHERICAL
Bi S
211.8210000 0.0010880 0.0004220
21.3262000 -0.1058620 -0.0385370
13.3654000 0.5308080 0.2172380
6.9461000 -1.0502650 -0.4810970
1.7122900 0.9958560 0.7015950
0.8391070 0.3989520 0.2905200
Bi S
0.2553640 1.0000000
Bi S
0.0967000 1.0000000
Bi S
0.0317000 1.0000000
Bi P
11.0644000 0.1672490 -0.0522010
7.4500000 -0.4252620 0.1390830
2.0106900 0.6925250 -0.2935560
0.8883210 0.4753740 -0.1585740
0.2363690 0.0298590 0.5743620
Bi P
0.0792900 1.0000000
Bi P
0.0254000 1.0000000
Bi D
16.2461000 0.0078080
6.9836300 -0.0668310
2.3747600 0.3241400
1.1537200 0.4858310
0.5259740 0.3010560
Bi D
0.2151000 1.0000000
Bi D
0.0745000 1.0000000
end
basis "Po_aug-cc-pVDZ-PP" SPHERICAL
Po S
295.3900000 0.0013830 0.0006830
21.2683000 -0.1050610 -0.0385730
13.3379000 0.5914250 0.2519580
7.3652100 -1.1156970 -0.5330160
1.7892000 1.0191620 0.7669010
0.8849940 0.3798790 0.2818780
Po S
0.2857870 1.0000000
Po S
0.1093240 1.0000000
Po S
0.0359000 1.0000000
Po P
11.5069000 0.1663640 -0.0559100
7.7299100 -0.4272350 0.1511230
2.1189400 0.6969640 -0.3261600
0.9553230 0.4713590 -0.1614090
0.2683520 0.0299870 0.6016150
Po P
0.0884940 1.0000000
Po P
0.0278000 1.0000000
Po D
18.7130000 0.0066940
7.0570800 -0.0671040
2.5506200 0.3257980
1.2506900 0.4957630
0.5742560 0.2931060
Po D
0.2330000 1.0000000
Po D
0.0895000 1.0000000
end
basis "At_aug-cc-pVDZ-PP" SPHERICAL
At S
304.0310000 0.0010310 0.0004960
22.4085000 -0.1018690 -0.0387430
14.0490000 0.5632730 0.2490070
7.5895000 -1.1045120 -0.5516910
1.8949400 1.0263640 0.8155580
0.9523580 0.3833240 0.2868020
At S
0.3170410 1.0000000
At S
0.1224900 1.0000000
At S
0.0404000 1.0000000
At P
12.0093000 0.1631810 -0.0583630
8.0330000 -0.4244130 0.1606310
2.2239300 0.7031340 -0.3589420
1.0213300 0.4641680 -0.1621230
0.3012660 0.0302600 0.6248880
At P
0.0999030 1.0000000
At P
0.0313000 1.0000000
At D
21.3084000 0.0061410
7.0207600 -0.0706690
2.7689800 0.3190200
1.3731400 0.5044700
0.6368040 0.2924810
At D
0.2593000 1.0000000
At D
0.1073000 1.0000000
end
basis "Rn_aug-cc-pVDZ-PP" SPHERICAL
Rn S
383.5850000 0.0015720 0.0009020
23.2936000 -0.0761810 -0.0265350
14.6096000 0.4785080 0.2148510
7.7319900 -1.0439020 -0.5453780
1.9942400 1.0190710 0.8694020
1.0240700 0.3914520 0.2728620
Rn S
0.3454220 1.0000000
Rn S
0.1350810 1.0000000
Rn S
0.0449000 1.0000000
Rn P
12.4992000 0.1629940 -0.0609340
8.3397600 -0.4262290 0.1694830
2.3359100 0.7107760 -0.3880550
1.0901900 0.4580860 -0.1612760
0.3348980 0.0292130 0.6446740
Rn P
0.1125460 1.0000000
Rn P
0.0348000 1.0000000
Rn D
24.1705000 0.0058780
6.9459900 -0.0765200
3.0380900 0.3071660
1.5168400 0.5141680
0.7091570 0.2972850
Rn D
0.2888000 1.0000000
Rn D
0.1251000 1.0000000
end
ASSOCIATED_ECP "stuttgart-koeln_mcdhf_rsc_ecp"
# ELEMENTS REFERENCES
# --------- ----------
# O: B. Metz and H. Stoll, private communication (KAP)
# Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000).
# Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).
# Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003).
# Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005).
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
# I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
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