/usr/share/nwchem/libraries/cc-pv5z-dk is in nwchem-data 6.6+r27746-2.
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The actual contents of the file can be viewed below.
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2422 2423 | # cc-pV5Z-DK EMSL Basis Set Exchange Library 3/15/13 10:18 AM
# Original basis sets:
# Elements References
# -------- ----------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
# B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
# Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr.,
# J. Chem. Phys., 110, 7667 (1999).
# Original exponents recontracted: W.A. de Jong, R.J. Harrison and D.A. Dixon,
# J. Chem. Phys. 114, 48 (2001).
# Sc - Zn: (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] N.B. Balabanov and K.A.
# Peterson, J. Chem. Phys.,
# 123, 064107 (2005)
#
basis "H_cc-pV5Z-DK" SPHERICAL
H S
402.0000000 0.0002836
60.2400000 0.0021692
13.7300000 0.0112082
3.9050000 0.0448854
H S
1.2830000 1.0000000
H S
0.4655000 1.0000000
H S
0.1811000 1.0000000
H S
0.0727900 1.0000000
H P
4.5160000 1.0000000
H P
1.7120000 1.0000000
H P
0.6490000 1.0000000
H P
0.2460000 1.0000000
H D
2.9500000 1.0000000
H D
1.2060000 1.0000000
H D
0.4930000 1.0000000
H F
2.5060000 1.0000000
H F
0.8750000 1.0000000
H G
2.3580000 1.0000000
end
basis "He_cc-pV5Z-DK" SPHERICAL
He S
1145.0000000 0.0003739
171.7000000 0.0027855
39.0700000 0.0142748
11.0400000 0.0555936
He S
3.5660000 1.0000000
He S
1.2400000 1.0000000
He S
0.4473000 1.0000000
He S
0.1640000 1.0000000
He P
10.1530000 1.0000000
He P
3.6270000 1.0000000
He P
1.2960000 1.0000000
He P
0.4630000 1.0000000
He D
7.6660000 1.0000000
He D
2.6470000 1.0000000
He D
0.9140000 1.0000000
He F
5.4110000 1.0000000
He F
1.7070000 1.0000000
He G
3.4300000 1.0000000
end
basis "Li_cc-pV5Z-DK" SPHERICAL
Li S
29493.0000000 0.0000308 -0.0000048
4417.1010000 0.0001585 -0.0000248
1005.2230000 0.0007631 -0.0001191
284.7009000 0.0031385 -0.0004923
92.8654300 0.0111780 -0.0017532
33.5117900 0.0347254 -0.0055299
13.0418000 0.0922281 -0.0149394
5.3575360 0.1996078 -0.0342193
2.2793380 0.3288176 -0.0621550
0.9939900 0.3459155 -0.0959173
Li S
0.4334710 1.0000000
Li S
0.0955660 1.0000000
Li S
0.0446570 1.0000000
Li S
0.0206330 1.0000000
Li P
11.2500000 0.0013145
2.5000000 0.0099188
0.6500000 0.0375383
Li P
0.2500000 1.0000000
Li P
0.1000000 1.0000000
Li P
0.0390000 1.0000000
Li P
0.0170000 1.0000000
Li D
0.5500000 1.0000000
Li D
0.2900000 1.0000000
Li D
0.1400000 1.0000000
Li D
0.0610000 1.0000000
Li F
0.3500000 1.0000000
Li F
0.2200000 1.0000000
Li F
0.1100000 1.0000000
Li G
0.3200000 1.0000000
Li G
0.1600000 1.0000000
Li H
0.3200000 1.0000000
end
basis "Be_cc-pV5Z-DK" SPHERICAL
Be S
54620.0000000 0.0000368 -0.0000067
8180.0000000 0.0001689 -0.0000309
1862.0000000 0.0007659 -0.0001392
527.3000000 0.0030956 -0.0005685
172.0000000 0.0109871 -0.0020037
62.1000000 0.0341375 -0.0063922
24.2100000 0.0913020 -0.0172438
9.9930000 0.1993370 -0.0408891
4.3050000 0.3293238 -0.0742441
1.9210000 0.3403756 -0.1192494
Be S
0.8663000 1.0000000
Be S
0.2475000 1.0000000
Be S
0.1009000 1.0000000
Be S
0.0412900 1.0000000
Be P
43.7500000 0.0006379
10.3300000 0.0048129
3.2260000 0.0205437
1.1270000 0.0677937
Be P
0.4334000 1.0000000
Be P
0.1808000 1.0000000
Be P
0.0782700 1.0000000
Be P
0.0337200 1.0000000
Be D
1.6350000 1.0000000
Be D
0.7410000 1.0000000
Be D
0.3350000 1.0000000
Be D
0.1519000 1.0000000
Be F
0.6860000 1.0000000
Be F
0.4010000 1.0000000
Be F
0.2350000 1.0000000
Be G
0.6030000 1.0000000
Be G
0.3240000 1.0000000
Be H
0.5100000 1.0000000
end
basis "B_cc-pV5Z-DK" SPHERICAL
B S
68260.0000000 0.0000537 -0.0000108
10230.0000000 0.0002368 -0.0000479
2328.0000000 0.0010435 -0.0002105
660.4000000 0.0041536 -0.0008445
216.2000000 0.0145345 -0.0029525
78.6000000 0.0440738 -0.0091801
30.9800000 0.1132317 -0.0241582
12.9600000 0.2339126 -0.0548104
5.6590000 0.3538666 -0.0969649
2.5560000 0.3013336 -0.1374497
B S
1.1750000 1.0000000
B S
0.4249000 1.0000000
B S
0.1712000 1.0000000
B S
0.0691300 1.0000000
B P
66.4400000 0.0008470
15.7100000 0.0064213
4.9360000 0.0280951
1.7700000 0.0921533
B P
0.7008000 1.0000000
B P
0.2901000 1.0000000
B P
0.1211000 1.0000000
B P
0.0497300 1.0000000
B D
2.0100000 1.0000000
B D
0.7960000 1.0000000
B D
0.3160000 1.0000000
B D
0.1250000 1.0000000
B F
1.2150000 1.0000000
B F
0.5250000 1.0000000
B F
0.2270000 1.0000000
B G
1.1240000 1.0000000
B G
0.4610000 1.0000000
B H
0.8340000 1.0000000
end
basis "C_cc-pV5Z-DK" SPHERICAL
C S
96770.0000000 0.0000632 -0.0000135
14500.0000000 0.0002632 -0.0000562
3300.0000000 0.0011075 -0.0002360
935.8000000 0.0043269 -0.0009284
306.2000000 0.0150594 -0.0032339
111.3000000 0.0455571 -0.0100282
43.9000000 0.1167649 -0.0264616
18.4000000 0.2403782 -0.0600921
8.0540000 0.3586480 -0.1068653
3.6370000 0.2936178 -0.1440792
C S
1.6560000 1.0000000
C S
0.6333000 1.0000000
C S
0.2545000 1.0000000
C S
0.1019000 1.0000000
C P
101.8000000 0.0009056
24.0400000 0.0069992
7.5710000 0.0317022
2.7320000 0.1040291
C P
1.0850000 1.0000000
C P
0.4496000 1.0000000
C P
0.1876000 1.0000000
C P
0.0760600 1.0000000
C D
3.1340000 1.0000000
C D
1.2330000 1.0000000
C D
0.4850000 1.0000000
C D
0.1910000 1.0000000
C F
2.0060000 1.0000000
C F
0.8380000 1.0000000
C F
0.3500000 1.0000000
C G
1.7530000 1.0000000
C G
0.6780000 1.0000000
C H
1.2590000 1.0000000
end
basis "N_cc-pV5Z-DK" SPHERICAL
N S
129200.0000000 0.0000735 -0.0000162
19350.0000000 0.0002922 -0.0000645
4404.0000000 0.0011810 -0.0002605
1248.0000000 0.0045238 -0.0010041
408.0000000 0.0156583 -0.0034840
148.2000000 0.0472237 -0.0107657
58.5000000 0.1204792 -0.0284074
24.5900000 0.2458705 -0.0641548
10.8100000 0.3611534 -0.1139907
4.8820000 0.2868296 -0.1468330
N S
2.1950000 1.0000000
N S
0.8715000 1.0000000
N S
0.3504000 1.0000000
N S
0.1397000 1.0000000
N P
147.0000000 0.0009130
34.7600000 0.0071180
11.0000000 0.0328740
3.9950000 0.1082582
N P
1.5870000 1.0000000
N P
0.6533000 1.0000000
N P
0.2686000 1.0000000
N P
0.1067000 1.0000000
N D
4.6470000 1.0000000
N D
1.8130000 1.0000000
N D
0.7070000 1.0000000
N D
0.2760000 1.0000000
N F
2.9420000 1.0000000
N F
1.2040000 1.0000000
N F
0.4930000 1.0000000
N G
2.5110000 1.0000000
N G
0.9420000 1.0000000
N H
1.7680000 1.0000000
end
basis "O_cc-pV5Z-DK" SPHERICAL
O S
164200.0000000 0.0000847 -0.0000192
24590.0000000 0.0003254 -0.0000740
5592.0000000 0.0012721 -0.0002892
1582.0000000 0.0047875 -0.0010942
516.1000000 0.0164789 -0.0037817
187.2000000 0.0495613 -0.0116510
73.9300000 0.1253375 -0.0306158
31.2200000 0.2519061 -0.0683335
13.8100000 0.3620957 -0.1204494
6.2560000 0.2784501 -0.1479838
O S
2.7760000 1.0000000
O S
1.1380000 1.0000000
O S
0.4600000 1.0000000
O S
0.1829000 1.0000000
O P
195.5000000 0.0009467
46.1600000 0.0074404
14.5800000 0.0350458
5.2960000 0.1155141
O P
2.0940000 1.0000000
O P
0.8471000 1.0000000
O P
0.3368000 1.0000000
O P
0.1285000 1.0000000
O D
5.8790000 1.0000000
O D
2.3070000 1.0000000
O D
0.9050000 1.0000000
O D
0.3550000 1.0000000
O F
4.0160000 1.0000000
O F
1.5540000 1.0000000
O F
0.6010000 1.0000000
O G
3.3500000 1.0000000
O G
1.1890000 1.0000000
O H
2.3190000 1.0000000
end
basis "F_cc-pV5Z-DK" SPHERICAL
F S
211400.0000000 0.0000930 -0.0000216
31660.0000000 0.0003455 -0.0000802
7202.0000000 0.0013010 -0.0003019
2040.0000000 0.0047689 -0.0011126
666.4000000 0.0162341 -0.0038036
242.0000000 0.0487165 -0.0116901
95.5300000 0.1238528 -0.0309010
40.2300000 0.2518163 -0.0698228
17.7200000 0.3641114 -0.1241027
8.0050000 0.2789899 -0.1498326
F S
3.5380000 1.0000000
F S
1.4580000 1.0000000
F S
0.5887000 1.0000000
F S
0.2324000 1.0000000
F P
241.9000000 0.0010403
57.1700000 0.0081268
18.1300000 0.0381727
6.6240000 0.1238970
F P
2.6220000 1.0000000
F P
1.0570000 1.0000000
F P
0.4176000 1.0000000
F P
0.1574000 1.0000000
F D
7.7600000 1.0000000
F D
3.0320000 1.0000000
F D
1.1850000 1.0000000
F D
0.4630000 1.0000000
F F
5.3980000 1.0000000
F F
2.0780000 1.0000000
F F
0.8000000 1.0000000
F G
4.3380000 1.0000000
F G
1.5130000 1.0000000
F H
2.9950000 1.0000000
end
basis "Ne_cc-pV5Z-DK" SPHERICAL
Ne S
262700.0000000 0.0001022 -0.0000241
39350.0000000 0.0003692 -0.0000870
8955.0000000 0.0013479 -0.0003177
2538.0000000 0.0048167 -0.0011407
829.9000000 0.0162272 -0.0038624
301.5000000 0.0485086 -0.0118165
119.0000000 0.1237207 -0.0313900
50.0000000 0.2528620 -0.0712957
21.9800000 0.3657906 -0.1274079
9.8910000 0.2786426 -0.1507104
Ne S
4.3270000 1.0000000
Ne S
1.8040000 1.0000000
Ne S
0.7288000 1.0000000
Ne S
0.2867000 1.0000000
Ne P
299.1000000 0.0010879
70.7300000 0.0084708
22.4800000 0.0398612
8.2460000 0.1282151
Ne P
3.2690000 1.0000000
Ne P
1.3150000 1.0000000
Ne P
0.5158000 1.0000000
Ne P
0.1918000 1.0000000
Ne D
9.8370000 1.0000000
Ne D
3.8440000 1.0000000
Ne D
1.5020000 1.0000000
Ne D
0.5870000 1.0000000
Ne F
7.0900000 1.0000000
Ne F
2.7380000 1.0000000
Ne F
1.0570000 1.0000000
Ne G
5.4600000 1.0000000
Ne G
1.8800000 1.0000000
Ne H
3.7760000 1.0000000
end
basis "Na_cc-pV5Z-DK" SPHERICAL
Na S
1224000.0000000 0.0000384 -0.0000094 0.0000014
183200.0000000 0.0001214 -0.0000297 0.0000045
41700.0000000 0.0003735 -0.0000916 0.0000138
11810.0000000 0.0011226 -0.0002753 0.0000414
3853.0000000 0.0034243 -0.0008427 0.0001269
1391.0000000 0.0102715 -0.0025382 0.0003813
542.5000000 0.0289918 -0.0072706 0.0010962
224.9000000 0.0741036 -0.0190949 0.0028743
97.9300000 0.1636649 -0.0450056 0.0068266
44.3100000 0.2887998 -0.0901063 0.0137060
20.6500000 0.3459070 -0.1429400 0.0222733
9.7290000 0.2058713 -0.1232733 0.0194615
4.2280000 0.0325950 0.1016495 -0.0171479
1.9690000 -0.0006392 0.4178921 -0.0774282
0.8890000 0.0014474 0.4740231 -0.1139147
Na S
0.3964000 1.0000000
Na S
0.0699300 1.0000000
Na S
0.0328900 1.0000000
Na S
0.0161200 1.0000000
Na P
413.4000000 0.0009678 -0.0000961
97.9800000 0.0075358 -0.0007513
31.3700000 0.0359650 -0.0035957
11.6200000 0.1187550 -0.0120397
4.6710000 0.2614638 -0.0267252
1.9180000 0.3782233 -0.0392593
0.7775000 0.3344927 -0.0375978
0.3013000 0.1267953 -0.0433062
Na P
0.2275000 1.0000000
Na P
0.0752700 1.0000000
Na P
0.0312600 1.0000000
Na P
0.0134200 1.0000000
Na D
0.2734000 1.0000000
Na D
0.1538000 1.0000000
Na D
0.0865000 1.0000000
Na D
0.0487000 1.0000000
Na F
0.4000000 1.0000000
Na F
0.1912000 1.0000000
Na F
0.1036000 1.0000000
Na G
0.4250000 1.0000000
Na G
0.1722000 1.0000000
Na H
0.2000000 1.0000000
end
basis "Mg_cc-pV5Z-DK" SPHERICAL
Mg S
2968000.0000000 0.0000243 -0.0000062 0.0000012
444300.0000000 0.0000735 -0.0000186 0.0000036
101100.0000000 0.0002116 -0.0000537 0.0000103
28640.0000000 0.0005811 -0.0001475 0.0000284
9343.0000000 0.0016179 -0.0004112 0.0000793
3373.0000000 0.0045591 -0.0011629 0.0002238
1316.0000000 0.0126719 -0.0032514 0.0006283
545.8000000 0.0333255 -0.0086888 0.0016728
238.1000000 0.0799656 -0.0215021 0.0041728
108.2000000 0.1674148 -0.0481534 0.0093189
50.8000000 0.2829195 -0.0928013 0.0183032
24.4800000 0.3308149 -0.1424998 0.0282619
11.9300000 0.2021286 -0.1249855 0.0262983
5.5430000 0.0380060 0.0735193 -0.0177707
2.6750000 0.0003102 0.3841734 -0.0887568
1.2630000 0.0013785 0.4890944 -0.1643819
Mg S
0.5883000 1.0000000
Mg S
0.1496000 1.0000000
Mg S
0.0670000 1.0000000
Mg S
0.0295200 1.0000000
Mg P
1441.0000000 0.0001832 0.0000289
341.4000000 0.0013930 0.0002204
110.7000000 0.0073620 0.0011644
41.9700000 0.0287478 0.0045851
17.4900000 0.0868321 0.0139642
7.7530000 0.1951182 0.0320203
3.5340000 0.3119784 0.0514466
1.6140000 0.3482324 0.0610676
0.7299000 0.2187540 0.0442817
0.3029000 0.0435835 -0.0518464
Mg P
0.1583000 1.0000000
Mg P
0.0819000 1.0000000
Mg P
0.0412300 1.0000000
Mg P
0.0198800 1.0000000
Mg D
0.1100000 1.0000000
Mg D
0.2420000 1.0000000
Mg D
0.5320000 1.0000000
Mg D
1.1710000 1.0000000
Mg F
0.1550000 1.0000000
Mg F
0.2640000 1.0000000
Mg F
0.4480000 1.0000000
Mg G
0.2400000 1.0000000
Mg G
0.4440000 1.0000000
Mg H
0.3750000 1.0000000
end
basis "Al_cc-pV5Z-DK" SPHERICAL
Al S
3269000.0000000 0.0000279 -0.0000073 0.0000017
489400.0000000 0.0000839 -0.0000219 0.0000051
111400.0000000 0.0002399 -0.0000626 0.0000145
31560.0000000 0.0006513 -0.0001702 0.0000393
10320.0000000 0.0017858 -0.0004672 0.0001080
3731.0000000 0.0049799 -0.0013087 0.0003019
1456.0000000 0.0137300 -0.0036284 0.0008402
604.1000000 0.0359019 -0.0096625 0.0022314
263.5000000 0.0855782 -0.0237777 0.0055325
119.8000000 0.1768599 -0.0529214 0.0123043
56.3200000 0.2920412 -0.1003964 0.0238004
27.1900000 0.3268686 -0.1504104 0.0360536
13.2600000 0.1856290 -0.1174918 0.0299391
6.0520000 0.0307664 0.1105978 -0.0317138
2.9810000 -0.0005007 0.4121342 -0.1194780
1.4760000 0.0014759 0.4557585 -0.2115977
Al S
0.7334000 1.0000000
Al S
0.2447000 1.0000000
Al S
0.1088000 1.0000000
Al S
0.0467200 1.0000000
Al P
1461.0000000 0.0002520 -0.0000450
346.2000000 0.0019027 -0.0003450
112.2000000 0.0099353 -0.0017778
42.5100000 0.0381437 -0.0070014
17.7200000 0.1112827 -0.0203367
7.8520000 0.2344609 -0.0448542
3.5710000 0.3450972 -0.0642344
1.6370000 0.3310962 -0.0751187
Al P
0.7382000 1.0000000
Al P
0.2577000 1.0000000
Al P
0.0977300 1.0000000
Al P
0.0369000 1.0000000
Al D
1.3170000 1.0000000
Al D
0.5260000 1.0000000
Al D
0.2100000 1.0000000
Al D
0.0840000 1.0000000
Al F
0.1300000 1.0000000
Al F
0.2580000 1.0000000
Al F
0.5130000 1.0000000
Al G
0.2520000 1.0000000
Al G
0.5430000 1.0000000
Al H
0.4460000 1.0000000
end
basis "Si_cc-pV5Z-DK" SPHERICAL
Si S
3948000.0000000 0.0000294 -0.0000079 0.0000020
591100.0000000 0.0000878 -0.0000235 0.0000060
134500.0000000 0.0002479 -0.0000663 0.0000170
38120.0000000 0.0006613 -0.0001771 0.0000454
12460.0000000 0.0017789 -0.0004769 0.0001223
4504.0000000 0.0048649 -0.0013099 0.0003354
1758.0000000 0.0132602 -0.0035911 0.0009227
729.1000000 0.0345542 -0.0095231 0.0024408
318.0000000 0.0824097 -0.0234390 0.0060521
144.6000000 0.1714365 -0.0523952 0.0135275
67.9700000 0.2869010 -0.1004608 0.0264494
32.8200000 0.3288159 -0.1526095 0.0407085
16.0300000 0.1950359 -0.1256202 0.0356346
7.3960000 0.0350821 0.0976938 -0.0314431
3.6610000 -0.0005172 0.4153542 -0.1365920
1.8230000 0.0015899 0.4661065 -0.2505096
Si S
0.9147000 1.0000000
Si S
0.3393000 1.0000000
Si S
0.1500000 1.0000000
Si S
0.0643800 1.0000000
Si P
1780.0000000 0.0002517 -0.0000535
421.8000000 0.0018584 -0.0004003
136.7000000 0.0097210 -0.0020734
51.8100000 0.0376181 -0.0082098
21.6000000 0.1112485 -0.0243246
9.5630000 0.2381666 -0.0543990
4.3500000 0.3535235 -0.0798067
2.0060000 0.3283908 -0.0886955
Si P
0.9205000 1.0000000
Si P
0.3500000 1.0000000
Si P
0.1381000 1.0000000
Si P
0.0533800 1.0000000
Si D
0.1260000 1.0000000
Si D
0.3210000 1.0000000
Si D
0.8170000 1.0000000
Si D
2.0820000 1.0000000
Si F
0.1690000 1.0000000
Si F
0.3410000 1.0000000
Si F
0.6880000 1.0000000
Si G
0.3200000 1.0000000
Si G
0.7050000 1.0000000
Si H
0.5830000 1.0000000
end
basis "P_cc-pV5Z-DK" SPHERICAL
P S
4666000.0000000 0.0000312 -0.0000085 0.0000023
698600.0000000 0.0000923 -0.0000252 0.0000069
159000.0000000 0.0002580 -0.0000704 0.0000194
45040.0000000 0.0006791 -0.0001857 0.0000510
14720.0000000 0.0017930 -0.0004908 0.0001350
5323.0000000 0.0048227 -0.0013258 0.0003641
2076.0000000 0.0130048 -0.0035962 0.0009907
861.1000000 0.0336699 -0.0094717 0.0026049
375.7000000 0.0803050 -0.0233063 0.0064524
170.8000000 0.1678076 -0.0522688 0.0144890
80.2900000 0.2831302 -0.1008524 0.0284834
38.7700000 0.3302241 -0.1549401 0.0444807
18.9300000 0.2015027 -0.1316378 0.0400713
8.7960000 0.0378599 0.0913914 -0.0315077
4.3580000 -0.0003728 0.4241997 -0.1538392
2.1740000 0.0015656 0.4725749 -0.2825682
P S
1.0950000 1.0000000
P S
0.4400000 1.0000000
P S
0.1945000 1.0000000
P S
0.0837600 1.0000000
P P
2010.0000000 0.0002769 -0.0000657
476.3000000 0.0020083 -0.0004800
154.4000000 0.0104679 -0.0024937
58.5100000 0.0404643 -0.0098133
24.4000000 0.1191580 -0.0292374
10.8000000 0.2520962 -0.0642077
4.9130000 0.3663328 -0.0943888
2.2690000 0.3156039 -0.0931728
P P
1.0430000 1.0000000
P P
0.4313000 1.0000000
P P
0.1767000 1.0000000
P P
0.0700900 1.0000000
P D
0.1660000 1.0000000
P D
0.4180000 1.0000000
P D
1.0540000 1.0000000
P D
2.6560000 1.0000000
P F
0.2190000 1.0000000
P F
0.4500000 1.0000000
P F
0.9230000 1.0000000
P G
0.4120000 1.0000000
P G
0.9030000 1.0000000
P H
0.7450000 1.0000000
end
basis "S_cc-pV5Z-DK" SPHERICAL
S S
5481000.0000000 0.0000328 0.0000091 0.0000026
820600.0000000 0.0000965 0.0000268 0.0000078
186700.0000000 0.0002674 0.0000743 0.0000216
52880.0000000 0.0006950 0.0001934 0.0000562
17250.0000000 0.0018131 0.0005053 0.0001468
6226.0000000 0.0047933 0.0013415 0.0003895
2429.0000000 0.0127678 0.0035955 0.0010464
1007.0000000 0.0328808 0.0094142 0.0027373
439.5000000 0.0783067 0.0231295 0.0067651
199.8000000 0.1642724 0.0519920 0.0152463
93.9200000 0.2795005 0.1010187 0.0301488
45.3400000 0.3312368 0.1566751 0.0476773
22.1500000 0.2076745 0.1372632 0.0441522
10.3400000 0.0410331 -0.0851826 -0.0309087
5.1190000 -0.0004359 -0.4328270 -0.1702444
2.5530000 0.0016591 -0.4788203 -0.3108554
S S
1.2820000 1.0000000
S S
0.5450000 1.0000000
S S
0.2411000 1.0000000
S S
0.1035000 1.0000000
S P
2200.0000000 0.0003132 -0.0000798
521.4000000 0.0022396 -0.0005721
169.0000000 0.0115966 -0.0029722
64.0500000 0.0446575 -0.0115936
26.7200000 0.1298826 -0.0344637
11.8300000 0.2693947 -0.0736276
5.3780000 0.3782728 -0.1076276
2.4820000 0.2960663 -0.0875231
S P
1.1160000 1.0000000
S P
0.4848000 1.0000000
S P
0.2006000 1.0000000
S P
0.0795100 1.0000000
S D
0.2050000 1.0000000
S D
0.5120000 1.0000000
S D
1.2810000 1.0000000
S D
3.2030000 1.0000000
S F
0.2550000 1.0000000
S F
0.5290000 1.0000000
S F
1.0960000 1.0000000
S G
0.4630000 1.0000000
S G
1.0710000 1.0000000
S H
0.8720000 1.0000000
end
basis "Cl_cc-pV5Z-DK" SPHERICAL
Cl S
6410000.0000000 0.0000344 -0.0000097 0.0000029
959600.0000000 0.0001004 -0.0000283 0.0000086
218300.0000000 0.0002758 -0.0000779 0.0000236
61810.0000000 0.0007092 -0.0002005 0.0000607
20140.0000000 0.0018228 -0.0005160 0.0001563
7264.0000000 0.0047490 -0.0013499 0.0004086
2832.0000000 0.0124754 -0.0035689 0.0010824
1175.0000000 0.0319127 -0.0092771 0.0028124
512.6000000 0.0760258 -0.0227920 0.0069469
233.0000000 0.1600746 -0.0513296 0.0156984
109.5000000 0.2750428 -0.1004798 0.0312539
52.8600000 0.3319792 -0.1575614 0.0500635
25.8400000 0.2150829 -0.1432679 0.0480366
12.1700000 0.0450308 0.0740429 -0.0279913
6.0300000 -0.0001290 0.4328062 -0.1801663
3.0120000 0.0016129 0.4874777 -0.3319244
Cl S
1.5110000 1.0000000
Cl S
0.6604000 1.0000000
Cl S
0.2926000 1.0000000
Cl S
0.1254000 1.0000000
Cl P
2548.0000000 0.0003197 -0.0000862
603.7000000 0.0022378 -0.0006038
195.6000000 0.0115699 -0.0031420
74.1500000 0.0446694 -0.0122572
30.9400000 0.1308426 -0.0368764
13.6900000 0.2733518 -0.0791535
6.2290000 0.3832825 -0.1172352
2.8780000 0.2909994 -0.0854777
Cl P
1.2820000 1.0000000
Cl P
0.5641000 1.0000000
Cl P
0.2348000 1.0000000
Cl P
0.0931200 1.0000000
Cl D
0.2500000 1.0000000
Cl D
0.6180000 1.0000000
Cl D
1.5290000 1.0000000
Cl D
3.7810000 1.0000000
Cl F
0.3200000 1.0000000
Cl F
0.6560000 1.0000000
Cl F
1.3450000 1.0000000
Cl G
0.5560000 1.0000000
Cl G
1.3020000 1.0000000
Cl H
1.0530000 1.0000000
end
basis "Ar_cc-pV5Z-DK" SPHERICAL
Ar S
7401000.0000000 0.0000360 -0.0000103 0.0000032
1108000.0000000 0.0001046 -0.0000299 0.0000094
252100.0000000 0.0002853 -0.0000817 0.0000255
71380.0000000 0.0007256 -0.0002079 0.0000650
23260.0000000 0.0018396 -0.0005280 0.0001652
8390.0000000 0.0047194 -0.0013600 0.0004252
3271.0000000 0.0122482 -0.0035529 0.0011131
1357.0000000 0.0311083 -0.0091649 0.0028708
592.0000000 0.0740261 -0.0224864 0.0070796
269.1000000 0.1562167 -0.0506666 0.0160150
126.5000000 0.2708379 -0.0998693 0.0320914
61.0300000 0.3325872 -0.1582705 0.0520162
29.8600000 0.2214785 -0.1483667 0.0514072
14.1700000 0.0491493 0.0637359 -0.0249043
7.0220000 0.0000677 0.4323161 -0.1882269
3.5110000 0.0016544 0.4952230 -0.3495120
Ar S
1.7580000 1.0000000
Ar S
0.7841000 1.0000000
Ar S
0.3480000 1.0000000
Ar S
0.1491000 1.0000000
Ar P
2927.0000000 0.0003263 -0.0000913
693.5000000 0.0022342 -0.0006247
224.7000000 0.0115079 -0.0032451
85.1700000 0.0446341 -0.0127016
35.5300000 0.1313537 -0.0385234
15.7300000 0.2762330 -0.0831900
7.1650000 0.3871630 -0.1243699
3.3220000 0.2863653 -0.0824996
Ar P
1.4780000 1.0000000
Ar P
0.6552000 1.0000000
Ar P
0.2751000 1.0000000
Ar P
0.1097000 1.0000000
Ar D
0.3090000 1.0000000
Ar D
0.7700000 1.0000000
Ar D
1.9170000 1.0000000
Ar D
4.7760000 1.0000000
Ar F
0.4080000 1.0000000
Ar F
0.8250000 1.0000000
Ar F
1.6680000 1.0000000
Ar G
0.6650000 1.0000000
Ar G
1.5620000 1.0000000
Ar H
1.2640000 1.0000000
end
basis "Sc_cc-pV5Z-DK" SPHERICAL
Sc S
1.19495E+08 5.919535E-06 -3.393072E-06 6.682412E-07 -1.614274E-07 2.812987E-07 -4.312322E-07 -4.876401E-07 7.519349E-07
2.14992E+07 1.431359E-05 -8.205121E-06 1.616043E-06 -3.903897E-07 6.804514E-07 -1.043095E-06 -1.177921E-06 1.820755E-06
4.80703E+06 4.104556E-05 -2.353144E-05 4.635062E-06 -1.119695E-06 1.950692E-06 -2.990538E-06 -3.38614E-06 5.209344E-06
1.28440E+06 9.797419E-05 -5.618118E-05 1.106844E-05 -2.673836E-06 4.662709E-06 -7.147204E-06 -8.050139E-06 1.250064E-05
396595.0000000 0.0002223775 -0.0001275595 2.513795E-05 -6.072575E-06 1.056941E-05 -1.620618E-05 -1.844652E-05 2.812046E-05
137575.0000000 0.0004796213 -0.0002752891 5.42814E-05 -1.311331E-05 2.290727E-05 -3.510428E-05 -3.916005E-05 6.183087E-05
52366.8000000 0.001020521 -0.0005862466 0.0001156787 -2.794401E-05 4.849852E-05 -7.439904E-05 -8.601642E-05 0.0001276431
21454.9000000 0.002175114 -0.001251553 0.0002473236 -5.975343E-05 0.0001048147 -0.0001605264 -0.0001749806 0.0002872
9316.0600000 0.004713698 -0.002718589 0.0005382997 -0.0001300308 0.000224504 -0.00034471 -0.0004098121 0.0005798599
4235.4000000 0.01036927 -0.006008769 0.001194793 -0.0002887116 0.0005093451 -0.0007794742 -0.000822644 0.001423352
1997.4400000 0.02281143 -0.01332407 0.002667407 -0.0006443642 0.001106294 -0.001700679 -0.002082943 0.002800518
970.4300000 0.04868009 -0.02890036 0.005866852 -0.001418217 0.002516249 -0.003848994 -0.003935527 0.007178441
483.2710000 0.09694442 -0.05930942 0.01233989 -0.002982216 0.005091015 -0.007841304 -0.009907611 0.01264813
245.8060000 0.1706005 -0.1107930 0.02414443 -0.005843726 0.01045914 -0.01600342 -0.01561908 0.03086293
127.3600000 0.2430080 -0.1770984 0.04178974 -0.01011922 0.0170637 -0.02642693 -0.03578066 0.04074745
67.0788000 0.2384914 -0.2162084 0.05780505 -0.01406049 0.02597877 -0.0397741 -0.0322496 0.08547422
35.8371000 0.1288846 -0.1469435 0.04408753 -0.01073321 0.01587703 -0.02549301 -0.05745036 0.01756683
19.3713000 0.05207441 0.0639645 -0.03163457 0.007697945 -0.007290353 0.0129649 0.06918013 0.03153591
10.5571000 0.08763543 0.3580420 -0.1852648 0.04671812 -0.09570927 0.1497257 0.06434433 -0.4357717
5.7724900 0.1099903 0.4634064 -0.3507145 0.09236543 -0.1484969 0.2670537 0.5933674 -0.5492452
3.1454000 0.05080978 0.2146780 -0.2250703 0.0606934 -0.1520052 0.2379641 -0.1545044 -0.4585412
1.6924900 0.006520852 0.02748374 0.2361473 -0.07517223 0.2384846 -0.5490284 -0.3050918 4.1915080
0.8886490 0.0003956125 0.0005229658 0.5771120 -0.1934620 0.3501435 -1.0568440 -2.9817180 -2.5292380
0.4710930 -6.181459E-05 -0.0009373147 0.3995942 -0.2389696 0.7548168 -0.1164882 4.9770390 -5.4200720
0.2492860 1.254106E-05 -0.0001398211 0.08198503 -0.1062082 -0.8094605 2.7444610 -1.0825320 9.3856740
0.0999880 -4.361028E-06 -1.123025E-05 0.003786216 0.3515695 -1.4805040 -1.4562880 -4.2115770 -8.5529250
0.0463690 1.0567E-05 3.671184E-05 0.00181512 0.6241271 0.7689142 -1.5228980 5.6433950 6.2316380
Sc S
0.0216060 1.0000000
Sc P
55070.5000000 0.0000140 -0.0000050 -0.0000010 0.0000010 0.0000030 -0.0000030 -0.0000050
13741.7000000 0.0000480 -0.0000160 -0.0000040 0.0000050 0.0000090 -0.0000120 -0.0000160
4365.4000000 0.0002020 -0.0000660 -0.0000160 0.0000200 0.0000410 -0.0000410 -0.0000700
1642.2600000 0.0007550 -0.0002480 -0.0000600 0.0000740 0.0001420 -0.0002080 -0.0002610
694.0660000 0.0026780 -0.0008820 -0.0002160 0.0002620 0.0005460 -0.0005200 -0.0009290
317.7420000 0.0085560 -0.0028300 -0.0006880 0.0008430 0.0016140 -0.0024110 -0.0029870
153.8990000 0.0245140 -0.0081890 -0.0020050 0.0024310 0.0050860 -0.0047120 -0.0086890
77.7665000 0.0617000 -0.0209720 -0.0051070 0.0062550 0.0118990 -0.0181750 -0.0225240
40.6736000 0.1309760 -0.0457600 -0.0112560 0.0136160 0.0287890 -0.0243790 -0.0494670
21.9061000 0.2216990 -0.0797890 -0.0194870 0.0239330 0.0441380 -0.0766640 -0.0860160
12.0795000 0.2929820 -0.1104030 -0.0275520 0.0330500 0.0761020 -0.0436370 -0.1162080
6.7534900 0.2755820 -0.1073290 -0.0261990 0.0328270 0.0560570 -0.1925250 -0.1761440
3.7632100 0.1467940 0.0005330 0.0018280 -0.0025620 0.0243250 0.1326390 0.0102780
2.0497300 0.0316730 0.2185950 0.0650400 -0.0748050 -0.2171150 0.1135500 1.2619260
1.0864500 0.0001230 0.3923630 0.1153720 -0.1376450 -0.3703350 1.3669040 0.2599850
0.5640870 -0.0016080 0.3629300 0.1375210 -0.1704280 -0.4435200 -1.5617250 -3.7739520
0.2810200 -0.0008200 0.1490230 -0.0077520 -0.0478640 1.2379380 -0.8936100 4.5043640
0.1214320 -0.0000640 0.0150900 -0.3617510 0.5835210 0.4129960 2.2910790 -2.6297080
0.0533450 -0.0000110 0.0005720 -0.5419820 0.5151680 -0.9400080 -1.2338460 0.5247230
Sc P
0.0231430 1.0000000
Sc D
206.8490000 0.0002450 -0.0002520 -0.0003270 -0.0004720 -0.0005390
60.9977000 0.0021780 -0.0022360 -0.0028490 -0.0038040 -0.0068390
23.3085000 0.0108150 -0.0111280 -0.0145650 -0.0209510 -0.0259800
9.9288100 0.0355520 -0.0368300 -0.0472320 -0.0644210 -0.1209740
4.4867000 0.0918530 -0.0965200 -0.1264930 -0.1927550 -0.2394840
2.1263200 0.1773870 -0.1818110 -0.2349220 -0.3074170 -0.6282700
1.0200800 0.2535140 -0.2453530 -0.2844630 -0.2835280 0.9521130
0.4853730 0.2911880 -0.2113190 0.0738220 1.0750720 0.6713530
0.2271980 0.2739590 0.0933260 0.7433150 0.0383790 -2.1441440
0.1042040 0.1939380 0.4634600 0.1237380 -1.2564750 1.9275440
0.0468350 0.0750160 0.3871780 -0.6748410 0.7662620 -0.6275630
Sc D
0.0202590 1.0000000
Sc F
2.3108000 1.0000000
Sc F
0.7560000 1.0000000
Sc F
0.2473000 1.0000000
Sc F
0.0809000 1.0000000
Sc G
1.7350000 1.0000000
Sc G
0.5448000 1.0000000
Sc G
0.1711000 1.0000000
Sc H
1.1423000 1.0000000
Sc H
0.3290000 1.0000000
Sc I
1.1682000 1.0000000
end
basis "Ti_cc-pV5Z-DK" SPHERICAL
Ti S
1.22647E+08 6.653555E-06 -3.777645E-06 7.674459E-07 -1.819398E-07 3.399465E-07 -5.165097E-07 -6.130654E-07 -8.549962E-07
2.19562E+07 1.613946E-05 -9.164102E-06 1.861863E-06 -4.41398E-07 8.247278E-07 -1.252882E-06 -1.486934E-06 -2.079199E-06
4.90233E+06 4.614898E-05 -2.620684E-05 5.324913E-06 -1.262383E-06 2.358728E-06 -3.58436E-06 -4.254847E-06 -5.919144E-06
1.31060E+06 0.0001098321 -6.238605E-05 1.2679E-05 -3.005895E-06 5.616301E-06 -8.529531E-06 -1.0121E-05 -1.422274E-05
405228.0000000 0.0002484956 -0.0001412011 2.870495E-05 -6.805029E-06 1.271542E-05 -1.933437E-05 -2.296105E-05 -3.162293E-05
140757.0000000 0.0005342847 -0.0003037954 6.179898E-05 -1.465182E-05 2.737492E-05 -4.152977E-05 -4.924078E-05 -7.045952E-05
53625.1000000 0.001133562 -0.0006451652 0.0001313324 -3.113348E-05 5.817942E-05 -8.86271E-05 -0.0001053951 -0.0001407958
21976.2000000 0.0024093 -0.001373651 0.000280105 -6.641746E-05 0.0001240819 -0.0001877584 -0.0002221924 -0.0003314919
9539.6000000 0.005206248 -0.002976146 0.0006080523 -0.0001441365 0.0002693998 -0.0004117762 -0.0004909744 -0.0006194799
4334.3700000 0.01141582 -0.006559216 0.001346488 -0.000319341 0.000596555 -0.0008995392 -0.001061652 -0.001674815
2042.8900000 0.02500563 -0.01449461 0.002996038 -0.0007102401 0.001327899 -0.00203764 -0.002437073 -0.002880831
992.3080000 0.05299834 -0.03126791 0.006562148 -0.001557001 0.00290901 -0.004372593 -0.005148493 -0.008576546
494.4460000 0.1043003 -0.06359677 0.01369205 -0.003247483 0.006076074 -0.009371418 -0.01125485 -0.01234665
251.9070000 0.1799215 -0.1170675 0.02648196 -0.006292418 0.01176603 -0.01761793 -0.02070111 -0.03746245
130.9050000 0.2478886 -0.1828196 0.0448890 -0.01067067 0.02001317 -0.03127669 -0.03801176 -0.03433454
69.2368000 0.2308955 -0.2142700 0.05976643 -0.01428281 0.02677974 -0.0394600 -0.0460026 -0.1097497
37.1847000 0.1171295 -0.1312221 0.04031555 -0.009632094 0.01826065 -0.03164837 -0.04154012 0.03447519
20.2157000 0.05130277 0.09218944 -0.0441235 0.0105720 -0.02007811 0.03808886 0.0487637 -0.1133770
11.0765000 0.09090767 0.3859538 -0.2114728 0.05267722 -0.1014260 0.1502097 0.1925955 0.6927722
6.0786700 0.1038986 0.4515632 -0.3640708 0.09469896 -0.1911626 0.3568484 0.5435896 0.3005719
3.3127700 0.04277212 0.1862977 -0.1847230 0.04838713 -0.09195848 0.09579577 -0.05407633 0.4990677
1.7725000 0.004698514 0.02023129 0.3081164 -0.09536682 0.2382647 -0.5931501 -1.3033880 -5.4080910
0.9173780 0.0002635682 -6.633534E-05 0.6066013 -0.2116255 0.5877260 -1.4029870 -1.3684980 7.0117810
0.4692830 -6.454181E-05 -0.0008927498 0.3468082 -0.2381936 0.3656232 1.2948550 4.8530280 -1.6041680
0.2192670 1.082874E-05 -6.197787E-05 0.04058903 -0.05246589 -0.9952926 2.1050350 -3.2762980 -5.4763320
0.1058110 8.421612E-08 1.790704E-05 -0.000391043 0.3869866 -1.0629930 -2.3454890 -1.5668410 8.3958070
0.0484430 1.563308E-05 5.846808E-05 0.002501968 0.6037621 0.7767954 -0.6659030 4.2040350 -6.4227320
Ti S
0.0225350 1.0000000
Ti P
59284.9000000 0.0000160 -0.0000050 0.0000010 0.0000020 0.0000030 0.0000040 -0.0000060
14323.6000000 0.0000550 -0.0000180 0.0000040 0.0000060 0.0000110 0.0000150 -0.0000180
4537.2200000 0.0002280 -0.0000760 0.0000180 0.0000230 0.0000460 0.0000510 -0.0000810
1726.5400000 0.0008230 -0.0002760 0.0000660 0.0000830 0.0001590 0.0002320 -0.0002690
741.0750000 0.0028250 -0.0009510 0.0002290 0.0002880 0.0005830 0.0006090 -0.0010210
343.8070000 0.0088340 -0.0029880 0.0007140 0.0008990 0.0017100 0.0025490 -0.0028930
167.8840000 0.0251330 -0.0085890 0.0020690 0.0026000 0.0052750 0.0054260 -0.0093000
85.0394000 0.0634540 -0.0220780 0.0052890 0.0066510 0.0126190 0.0189510 -0.0215640
44.3829000 0.1354900 -0.0485130 0.0117380 0.0147430 0.0300870 0.0294070 -0.0538970
23.7928000 0.2297170 -0.0848740 0.0203950 0.0256560 0.0478170 0.0786330 -0.0809110
13.0536000 0.3000430 -0.1165050 0.0286140 0.0359060 0.0780840 0.0601470 -0.1385590
7.2687200 0.2708810 -0.1060460 0.0253940 0.0320880 0.0572690 0.1842020 -0.1746190
4.0380500 0.1339910 0.0208230 -0.0070940 -0.0081700 0.0042350 -0.1207450 0.0897820
2.1929400 0.0256630 0.2474250 -0.0720970 -0.0887810 -0.2405920 -0.3032660 1.4800170
1.1616200 -0.0004750 0.4015100 -0.1181340 -0.1438960 -0.3988240 -1.2402470 -0.5900780
0.6032500 -0.0015650 0.3401570 -0.1292760 -0.1737260 -0.3071790 1.9464230 -2.8885950
0.3001740 -0.0006970 0.1258060 0.0315740 0.0151180 1.2623310 0.3010090 4.2554030
0.1301310 -0.0000450 0.0112720 0.3785710 0.6060130 0.2556860 -1.9812890 -2.8758510
0.0572230 -0.0000100 0.0006720 0.5269710 0.4639250 -0.8992420 1.1972360 0.8101380
Ti P
0.0249100 1.0000000
Ti D
261.2460000 0.0002210 -0.0002250 -0.0003590 0.0004330 0.0005540
77.4454000 0.0019730 -0.0020120 -0.0031940 0.0036220 0.0061940
29.6879000 0.0101400 -0.0103650 -0.0167290 0.0201220 0.0274000
12.7642000 0.0343140 -0.0353510 -0.0574460 0.0664280 0.1196640
5.8299200 0.0898200 -0.0943990 -0.1579450 0.2041410 0.2918240
2.7978300 0.1779610 -0.1831950 -0.2878870 0.3220550 0.5157480
1.3638300 0.2593050 -0.2438690 -0.2743220 0.1271500 -0.9398630
0.6600370 0.2967420 -0.1915460 0.1968330 -0.9939100 -0.5732200
0.3136990 0.2697420 0.1086070 0.6962870 0.0726930 1.9949630
0.1449780 0.1799180 0.4574300 0.0262030 1.1603820 -1.6489450
0.0647720 0.0669950 0.3913590 -0.6014690 -0.6995170 0.2848740
Ti D
0.0273760 1.0000000
Ti F
3.5042000 1.0000000
Ti F
1.1617000 1.0000000
Ti F
0.3851000 1.0000000
Ti F
0.1277000 1.0000000
Ti G
2.5324000 1.0000000
Ti G
0.8027000 1.0000000
Ti G
0.2544000 1.0000000
Ti H
1.8034000 1.0000000
Ti H
0.5044000 1.0000000
Ti I
0.9864000 1.0000000
end
basis "V_cc-pV5Z-DK" SPHERICAL
V S
1.28349E+08 7.356705E-06 -4.077497E-06 8.603915E-07 -2.00208E-07 -3.901614E-07 -5.943749E-07 -7.289808E-07 -9.534105E-07
2.29044E+07 1.786824E-05 -9.904408E-06 2.090087E-06 -4.863529E-07 -9.475826E-07 -1.443354E-06 -1.771972E-06 -2.320734E-06
5.10777E+06 5.098889E-05 -2.826701E-05 5.965628E-06 -1.388165E-06 -2.70579E-06 -4.122573E-06 -5.05166E-06 -6.598483E-06
1.36528E+06 0.000121072 -6.713697E-05 1.417245E-05 -3.297899E-06 -6.422846E-06 -9.780822E-06 -1.202932E-05 -1.579531E-05
422228.0000000 0.0002732114 -0.0001515645 3.200385E-05 -7.447067E-06 -1.452788E-05 -2.214671E-05 -2.704018E-05 -3.513656E-05
146685.0000000 0.0005857547 -0.00032518 6.871208E-05 -1.59897E-05 -3.109393E-05 -4.730618E-05 -5.856786E-05 -7.763263E-05
55872.3000000 0.001239105 -0.0006886285 0.0001456091 -3.388204E-05 -6.626421E-05 -0.0001011766 -0.0001222068 -0.0001562748
22881.3000000 0.002625599 -0.00146189 0.0003096893 -7.20715E-05 -0.0001396479 -0.000211986 -0.0002665839 -0.0003611841
9920.4500000 0.00565687 -0.00315893 0.0006704643 -0.0001560162 -0.0003065372 -0.0004694133 -0.0005559679 -0.0006895381
4499.9200000 0.01237143 -0.006946262 0.001481838 -0.0003449014 -0.000664949 -0.001006324 -0.001293282 -0.001804534
2116.7500000 0.02703115 -0.01532505 0.003291939 -0.0007661694 -0.00151327 -0.00232522 -0.002695009 -0.003226883
1026.0600000 0.05709522 -0.03299103 0.007201054 -0.00167669 -0.003216756 -0.004855172 -0.006381528 -0.009168809
510.2570000 0.1115932 -0.06684496 0.01497543 -0.003487904 -0.006933933 -0.01070394 -0.01210982 -0.01391968
259.5320000 0.1898393 -0.1220202 0.0287821 -0.006711267 -0.01278132 -0.01923086 -0.02625689 -0.03951576
134.7090000 0.2543687 -0.1873822 0.04804314 -0.0112217 -0.02268481 -0.03545813 -0.03787767 -0.03886446
71.2104000 0.2252741 -0.2113255 0.06159329 -0.01444379 -0.02661842 -0.03942564 -0.06283789 -0.1101614
38.2496000 0.1067044 -0.1130379 0.03536191 -0.00833094 -0.02007282 -0.03445506 -0.01409767 0.03633212
20.8102000 0.0511901 0.1277586 -0.06073828 0.0144271 0.03592281 0.06260601 0.01527717 -0.08353228
11.4158000 0.09230865 0.4186041 -0.2436103 0.05982672 0.1069343 0.1646280 0.3657945 0.7752076
6.2730200 0.09330965 0.4309142 -0.3702706 0.09540397 0.2278498 0.4190186 0.4139635 0.3636147
3.4217700 0.03315559 0.1532117 -0.1271151 0.03117879 0.01379761 -0.05135443 0.003465761 -0.2488450
1.8304400 0.003087216 0.0139112 0.3751019 -0.1132242 -0.2372538 -0.6890882 -2.1710400 -4.9880880
0.9452350 0.0001488484 -0.0005845882 0.6053597 -0.2210081 -0.7484825 -1.4265880 0.5191237 8.8278190
0.4759280 -5.731104E-05 -0.0007972901 0.2921984 -0.2196576 0.02202189 2.1578180 3.3917220 -5.6118930
0.1863810 5.722118E-06 -5.538211E-05 0.02433509 0.0003626926 1.2833500 1.5272650 -4.9828040 -1.7489600
0.1067680 7.095741E-06 6.572664E-05 -0.004127538 0.4068028 0.4625684 -2.8478340 1.6527780 6.6204950
0.0499790 1.841164E-05 7.19369E-05 0.003018388 0.5697882 -0.7206233 -0.04977937 2.6936830 -6.0660540
V S
0.0235010 1.0000000
V P
67602.1000000 0.0000170 -0.0000060 0.0000010 0.0000020 0.0000040 -0.0000040 -0.0000060
16330.1000000 0.0000560 -0.0000190 0.0000050 0.0000060 0.0000110 -0.0000160 -0.0000190
5149.5900000 0.0002280 -0.0000780 0.0000190 0.0000240 0.0000490 -0.0000560 -0.0000870
1950.0300000 0.0008130 -0.0002780 0.0000670 0.0000840 0.0001630 -0.0002410 -0.0002700
834.4630000 0.0027730 -0.0009500 0.0002300 0.0002890 0.0006020 -0.0006620 -0.0010940
386.9900000 0.0086180 -0.0029650 0.0007130 0.0008970 0.0017350 -0.0026190 -0.0028450
189.3720000 0.0243890 -0.0084780 0.0020570 0.0025820 0.0053940 -0.0058290 -0.0098880
96.2845000 0.0613800 -0.0217270 0.0052380 0.0065830 0.0126850 -0.0193560 -0.0208950
50.4640000 0.1315120 -0.0479100 0.0116840 0.0146450 0.0308350 -0.0319690 -0.0577290
27.1483000 0.2254540 -0.0848350 0.0205230 0.0257980 0.0487250 -0.0805560 -0.0780440
14.9256000 0.2991520 -0.1182250 0.0292840 0.0366620 0.0823030 -0.0704160 -0.1627120
8.3161700 0.2750970 -0.1095570 0.0263730 0.0334130 0.0594740 -0.1831570 -0.1599950
4.6208600 0.1389430 0.0179470 -0.0065840 -0.0073480 0.0086460 0.1115480 0.0926730
2.5113800 0.0274120 0.2471120 -0.0738030 -0.0897590 -0.2621160 0.3981650 1.5778810
1.3309100 -0.0003570 0.4021140 -0.1194390 -0.1469230 -0.3935920 1.0931130 -0.8678530
0.6904150 -0.0016060 0.3402800 -0.1240420 -0.1705400 -0.2871610 -1.8838240 -2.5562590
0.3432070 -0.0007230 0.1277560 0.0379050 0.0258650 1.2506070 -0.2273100 4.0136040
0.1459030 -0.0000470 0.0116850 0.3730470 0.6050070 0.2254460 1.8732010 -2.7955480
0.0629230 -0.0000080 0.0003950 0.5239770 0.4600060 -0.8781090 -1.1618350 0.8804900
V P
0.0268830 1.0000000
V D
315.8080000 0.0002050 -0.0002170 -0.0003380 -0.0004460 0.0005350
93.6334000 0.0018340 -0.0019460 -0.0030140 -0.0038100 0.0056360
36.0393000 0.0095670 -0.0101870 -0.0159950 -0.0212090 0.0266230
15.6258000 0.0329840 -0.0353910 -0.0560850 -0.0727570 0.1140920
7.2005900 0.0872900 -0.0959860 -0.1575950 -0.2287970 0.3131230
3.4805900 0.1761900 -0.1908580 -0.2972960 -0.3698700 0.4547320
1.7098600 0.2606360 -0.2515260 -0.2699670 -0.0120350 -0.9829330
0.8329620 0.2990220 -0.1781850 0.2244730 0.9990860 -0.3904280
0.3976410 0.2693220 0.1286570 0.6824160 -0.2211580 1.8432160
0.1841450 0.1762820 0.4500970 0.0013190 -1.0290000 -1.5757380
0.0821190 0.0656500 0.3818610 -0.5971310 0.6624090 0.2036060
V D
0.0344420 1.0000000
V F
4.6502000 1.0000000
V F
1.5639000 1.0000000
V F
0.5260000 1.0000000
V F
0.1769000 1.0000000
V G
3.3854000 1.0000000
V G
1.0918000 1.0000000
V G
0.3521000 1.0000000
V H
2.4305000 1.0000000
V H
0.6908000 1.0000000
V I
1.5368000 1.0000000
end
basis "Cr_cc-pV5Z-DK" SPHERICAL
Cr S
1.35540E+08 7.988356E-06 -4.423503E-06 9.507938E-07 -2.169298E-07 -4.324902E-07 -6.655637E-07 8.351431E-07 -1.037822E-06
2.42404E+07 1.931266E-05 -1.069522E-05 2.29903E-06 -5.245406E-07 -1.04551E-06 -1.608754E-06 2.021012E-06 -2.51344E-06
5.41227E+06 5.501981E-05 -3.047394E-05 6.55129E-06 -1.494719E-06 -2.980671E-06 -4.587504E-06 5.750406E-06 -7.141104E-06
1.44792E+06 0.0001302212 -7.21459E-05 1.551391E-05 -3.539655E-06 -7.052143E-06 -1.08491E-05 1.365756E-05 -1.700894E-05
448199.0000000 0.0002927924 -0.0001622872 3.490796E-05 -7.964466E-06 -1.58966E-05 -2.447725E-05 3.055438E-05 -3.783814E-05
155899.0000000 0.00062447 -0.0003463873 7.456195E-05 -1.701262E-05 -3.383913E-05 -5.20181E-05 6.599075E-05 -8.261133E-05
59479.6000000 0.001312315 -0.0007287714 0.0001569865 -3.581758E-05 -7.168719E-05 -0.0001105326 0.0001362312 -0.0001672367
24408.1000000 0.002757895 -0.001534531 0.0003311904 -7.557175E-05 -0.000149717 -0.0002297131 0.0002968797 -0.0003762776
10607.0000000 0.005886864 -0.003285742 0.0007105562 -0.0001621265 -0.0003261726 -0.000504199 0.0006067803 -0.0007322734
4823.0800000 0.01275334 -0.007158385 0.001556112 -0.0003551212 -0.0006995308 -0.001070484 0.001420496 -0.001831629
2274.0800000 0.02764037 -0.01567068 0.003430565 -0.0007829176 -0.00158454 -0.00245684 0.002878306 -0.003406227
1104.5400000 0.0580299 -0.03354476 0.007463144 -0.001703819 -0.003337475 -0.005096075 0.006948735 -0.009120497
550.0990000 0.1129400 -0.0677352 0.01547014 -0.003533391 -0.007202878 -0.01121471 0.01275716 -0.01478319
280.0100000 0.1914790 -0.1233915 0.02968119 -0.006786357 -0.01318455 -0.02008902 0.02863296 -0.03866482
145.3300000 0.2553998 -0.1891323 0.04946573 -0.01133321 -0.02352663 -0.03704662 0.03931614 -0.04311799
76.7551000 0.2241805 -0.2118809 0.06298093 -0.01448465 -0.02711642 -0.04084003 0.06960472 -0.1032378
41.1594000 0.1046212 -0.1088253 0.03446065 -0.007973652 -0.0202532 -0.03465912 0.007792521 0.02075082
22.3445000 0.05226127 0.1418616 -0.06854433 0.0160128 0.04086224 0.07017551 -0.01205026 -0.03914516
12.2293000 0.0943261 0.4340020 -0.2618341 0.06326731 0.1151279 0.1839111 -0.4427734 0.7650270
6.7077700 0.08989426 0.4205940 -0.3734862 0.09472229 0.2357592 0.4352639 -0.3877571 0.4583898
3.6569400 0.02958319 0.1383169 -0.09374652 0.02146664 -0.01495497 -0.1145446 0.1015322 -0.8162241
1.9597800 0.00260282 0.01178943 0.4031850 -0.1199792 -0.2568686 -0.7658490 2.4134830 -4.2566620
1.0175800 0.0001529062 -0.0005634646 0.5928442 -0.2179553 -0.7608963 -1.3228080 -1.3135760 8.7954540
0.5129130 -3.148845E-05 -0.0006341974 0.2710006 -0.2049556 0.1231665 2.3125880 -2.6704710 -6.3674240
0.1947980 3.298129E-06 -6.242247E-05 0.02094043 0.02536035 1.3336790 1.1444920 5.1440310 -0.07718246
0.1109690 1.448278E-05 0.0001024304 -0.003769577 0.4083642 0.3116838 -2.7281420 -2.5322670 4.9948380
0.0521230 2.195862E-05 8.812774E-05 0.003102853 0.5538116 -0.7120654 0.1723585 -2.0012780 -5.5369870
Cr S
0.0244890 1.0000000
Cr P
72029.6000000 0.0000180 -0.0000060 0.0000020 0.0000020 0.0000040 0.0000050 -0.0000070
17890.9000000 0.0000580 -0.0000200 0.0000050 0.0000060 0.0000120 0.0000170 -0.0000210
5678.2800000 0.0002350 -0.0000810 0.0000190 0.0000250 0.0000530 0.0000630 -0.0000960
2138.7500000 0.0008390 -0.0002910 0.0000680 0.0000880 0.0001780 0.0002590 -0.0002840
905.8550000 0.0028990 -0.0010080 0.0002390 0.0003080 0.0006580 0.0007560 -0.0012270
415.6450000 0.0091160 -0.0031870 0.0007500 0.0009680 0.0019430 0.0028670 -0.0030680
201.6950000 0.0259650 -0.0091780 0.0021780 0.0028070 0.0060100 0.0068170 -0.0113470
102.0400000 0.0652290 -0.0235020 0.0055440 0.0071480 0.0142900 0.0213860 -0.0225260
53.3955000 0.1381920 -0.0513060 0.0122430 0.0157580 0.0340490 0.0371400 -0.0663840
28.7570000 0.2329390 -0.0894510 0.0211740 0.0273110 0.0535590 0.0867790 -0.0792560
15.8536000 0.3018830 -0.1220480 0.0296210 0.0381310 0.0880820 0.0821420 -0.1962790
8.8638500 0.2665600 -0.1053490 0.0246650 0.0321240 0.0596580 0.1832060 -0.1328260
4.9433400 0.1274760 0.0349420 -0.0108710 -0.0130760 -0.0075160 -0.1563700 0.2007610
2.6973200 0.0235560 0.2633420 -0.0772030 -0.0972130 -0.3010680 -0.5064860 1.6694880
1.4364300 -0.0004170 0.4014720 -0.1173230 -0.1500190 -0.4037260 -0.8977050 -1.5147710
0.7485180 -0.0014190 0.3252750 -0.1154640 -0.1633260 -0.1805400 1.9776090 -1.7673040
0.3733100 -0.0006110 0.1179790 0.0466460 0.0542490 1.2490040 -0.0784390 3.6122160
0.1577460 -0.0000370 0.0104140 0.3726460 0.6112600 0.1136350 -1.6907600 -2.7767190
0.0674450 -0.0000060 0.0003090 0.5199920 0.4390970 -0.8277730 1.1510650 1.0038450
Cr P
0.0285490 1.0000000
Cr D
408.6230000 0.0001600 -0.0001810 -0.0002610 -0.0003830 0.0004370
120.7610000 0.0014480 -0.0016430 -0.0023550 -0.0032790 0.0045890
46.4460000 0.0078230 -0.0089270 -0.0129600 -0.0190900 0.0227170
20.2390000 0.0281850 -0.0323460 -0.0472650 -0.0677960 0.0996160
9.3638100 0.0772900 -0.0912500 -0.1386330 -0.2245640 0.3058450
4.5309400 0.1641140 -0.1928490 -0.2864130 -0.4060110 0.4774610
2.2314000 0.2548640 -0.2645410 -0.2875130 -0.0277500 -0.9325180
1.0877600 0.3022260 -0.1867400 0.1816790 0.9973750 -0.4753000
0.5173840 0.2792280 0.1269280 0.6898620 -0.1697640 1.8742470
0.2371640 0.1870480 0.4503720 0.0343680 -1.0397890 -1.5688730
0.1033080 0.0708990 0.3818950 -0.6335340 0.6710790 0.2238730
Cr D
0.0414480 1.0000000
Cr F
5.5809000 1.0000000
Cr F
1.8872000 1.0000000
Cr F
0.6382000 1.0000000
Cr F
0.2158000 1.0000000
Cr G
4.0728000 1.0000000
Cr G
1.3180000 1.0000000
Cr G
0.4265000 1.0000000
Cr H
2.9754000 1.0000000
Cr H
0.8661000 1.0000000
Cr I
2.0805000 1.0000000
end
basis "Mn_cc-pV5Z-DK" SPHERICAL
Mn S
1.37766E+08 9.175881E-06 -4.381338E-06 1.068287E-06 -2.38094E-07 -4.84787E-07 -7.512011E-07 9.501859E-07 -1.128118E-06
2.45640E+07 2.220837E-05 -1.060525E-05 2.586031E-06 -5.763617E-07 -1.173096E-06 -1.817618E-06 2.302638E-06 -2.733535E-06
5.47999E+06 6.312902E-05 -3.015144E-05 7.352933E-06 -1.638783E-06 -3.337866E-06 -5.172616E-06 6.534031E-06 -7.758502E-06
1.46664E+06 0.000149043 -7.120841E-05 1.736941E-05 -3.871248E-06 -7.874209E-06 -1.21987E-05 1.549527E-05 -1.839184E-05
454421.0000000 0.000334252 -0.0001597824 3.898542E-05 -8.688905E-06 -1.77214E-05 -2.747141E-05 3.451419E-05 -4.099951E-05
158216.0000000 0.0007110598 -0.000340203 8.306111E-05 -1.851283E-05 -3.756312E-05 -5.816137E-05 7.462236E-05 -8.851677E-05
60404.3000000 0.001490706 -0.0007142262 0.0001744949 -3.889181E-05 -7.964774E-05 -0.0001235878 0.0001527131 -0.0001816369
24793.6000000 0.003125433 -0.001500807 0.0003673057 -8.18682E-05 -0.000165119 -0.0002553343 0.0003356054 -0.0003975353
10772.3000000 0.00665555 -0.003208026 0.0007865417 -0.0001753253 -0.0003618268 -0.0005624479 0.0006735275 -0.0008030675
4895.5400000 0.01438106 -0.006976942 0.001718715 -0.000383106 -0.0007660144 -0.001182468 0.001608663 -0.001902448
2306.5600000 0.03106181 -0.01525116 0.00378089 -0.0008430459 -0.00175539 -0.002734688 0.003158595 -0.003779167
1119.5600000 0.06485971 -0.0325723 0.008193983 -0.001827049 -0.003620866 -0.005582357 0.007873457 -0.009307704
557.3810000 0.1250063 -0.06555716 0.01688439 -0.003768381 -0.007932822 -0.01239937 0.01373173 -0.0165406
283.7780000 0.2083100 -0.1186999 0.03203007 -0.0071523 -0.01397326 -0.0215283 0.03227593 -0.03821704
147.4360000 0.2695263 -0.1799524 0.05227776 -0.01170913 -0.02536594 -0.04003117 0.03976109 -0.04887395
78.0227000 0.2254809 -0.1951121 0.06329496 -0.01421051 -0.02583964 -0.03951846 0.07706429 -0.09128293
41.9679000 0.09819842 -0.08217273 0.02730142 -0.006206358 -0.01989071 -0.03357302 -0.01214183 0.008491437
22.8778000 0.04363582 0.1808616 -0.08717741 0.02000513 0.05587662 0.09316877 -0.005722879 0.02611301
12.5845000 0.0696258 0.4586460 -0.2875772 0.06799373 0.1164236 0.1936863 -0.5354706 0.7079390
6.9417000 0.05919984 0.3972272 -0.3628884 0.09008027 0.2517457 0.4576255 -0.2928017 0.6498609
3.8062900 0.01745965 0.1168848 -0.04215027 0.006726841 -0.08002852 -0.2269693 0.09232953 -1.5963690
2.0503100 0.001273075 0.007958495 0.4388709 -0.1266192 -0.2433200 -0.8205798 2.8929030 -3.2731990
1.0683800 -8.199702E-05 -0.002092204 0.5771293 -0.2141210 -0.8158726 -1.1703670 -2.5729720 8.6437670
0.5366060 -8.846319E-05 -0.001135142 0.2387704 -0.1856184 0.3234709 2.4796750 -1.3308900 -7.1910560
0.1832600 -6.838112E-07 -7.879372E-05 0.01570217 0.0909400 1.5214530 0.5071965 5.1351630 2.6285060
0.1052970 9.2988E-06 0.0001025231 -0.004203808 0.4118037 -0.1148130 -2.4559780 -3.8523080 1.9458760
0.0514640 1.077915E-05 5.410158E-05 0.003045068 0.5094118 -0.6387061 0.4637332 -0.9550986 -4.4344500
Mn S
0.0246780 1.0000000
Mn P
79296.8000000 0.0000200 -0.0000070 -0.0000020 0.0000020 0.0000050 0.0000060 0.0000080
19317.1000000 0.0000630 -0.0000220 -0.0000050 0.0000070 0.0000140 0.0000200 0.0000250
6114.1000000 0.0002480 -0.0000860 -0.0000200 0.0000270 0.0000580 0.0000710 0.0001060
2316.2600000 0.0008630 -0.0003000 -0.0000690 0.0000940 0.0001920 0.0002850 0.0003420
989.6900000 0.0029100 -0.0010160 -0.0002350 0.0003190 0.0006960 0.0008150 0.0012720
457.9420000 0.0090030 -0.0031590 -0.0007240 0.0009840 0.0020080 0.0030400 0.0035810
223.6420000 0.0254540 -0.0090310 -0.0020910 0.0028430 0.0062130 0.0071830 0.0114470
113.5940000 0.0639330 -0.0231260 -0.0053130 0.0072090 0.0146760 0.0225240 0.0264520
59.5621000 0.1361980 -0.0507790 -0.0118180 0.0160560 0.0353990 0.0396270 0.0662750
32.1072000 0.2315300 -0.0893990 -0.0205920 0.0279420 0.0558380 0.0922750 0.1011730
17.7103000 0.3023300 -0.1228770 -0.0290740 0.0396110 0.0928570 0.0881760 0.1824440
9.9062100 0.2689820 -0.1065140 -0.0242130 0.0329680 0.0627380 0.1941840 0.2264760
5.5224300 0.1295470 0.0357560 0.0103870 -0.0131210 -0.0076120 -0.1735320 -0.4191550
3.0083200 0.0233200 0.2669420 0.0758020 -0.1026490 -0.3326500 -0.6083310 -1.7434020
1.5987300 -0.0015660 0.4036250 0.1132510 -0.1544890 -0.4106540 -0.7382110 2.2743340
0.8308680 -0.0023560 0.3225890 0.1107600 -0.1600600 -0.1060750 2.0243030 0.6841410
0.4135380 -0.0009350 0.1156130 -0.0458160 0.0784490 1.2223080 -0.3298290 -2.8576890
0.1712140 -0.0000620 0.0099950 -0.3666060 0.6163740 0.0490250 -1.4935320 2.5150700
0.0721220 -0.0000060 0.0001640 -0.5209940 0.4207930 -0.7934070 1.1177440 -1.0349870
Mn P
0.0301100 1.0000000
Mn D
449.7850000 0.0001690 -0.0001730 -0.0002730 -0.0003450 0.0004430
132.7510000 0.0015380 -0.0015710 -0.0024890 -0.0031230 0.0041250
50.9528000 0.0083670 -0.0085770 -0.0137240 -0.0174550 0.0227360
22.1594000 0.0303140 -0.0312520 -0.0506030 -0.0644950 0.0894400
10.2612000 0.0828020 -0.0873880 -0.1473270 -0.2022090 0.3004590
4.9780300 0.1723770 -0.1828420 -0.2974210 -0.4044630 0.4539710
2.4573000 0.2608660 -0.2505620 -0.2738540 -0.0249760 -0.8298630
1.2010100 0.3011350 -0.1725500 0.1901550 0.9272090 -0.5280360
0.5725160 0.2713710 0.1183370 0.6286420 -0.0725570 1.6092210
0.2625960 0.1780740 0.4199520 0.1058660 -0.9877520 -0.9535770
0.1141400 0.0677740 0.4092760 -0.5751650 0.4393010 -0.3842430
Mn D
0.0456420 1.0000000
Mn F
6.5165000 1.0000000
Mn F
2.2307000 1.0000000
Mn F
0.7636000 1.0000000
Mn F
0.2614000 1.0000000
Mn G
4.8899000 1.0000000
Mn G
1.6140000 1.0000000
Mn G
0.5327000 1.0000000
Mn H
3.5472000 1.0000000
Mn H
1.0636000 1.0000000
Mn I
2.5736000 1.0000000
end
basis "Fe_cc-pV5Z-DK" SPHERICAL
Fe S
1.49769E+08 9.531119E-06 -4.913763E-06 1.145921E-06 -2.499184E-07 -5.057064E-07 -8.093468E-07 1.009555E-06 -1.171395E-06
2.67225E+07 2.30051E-05 -1.186149E-05 2.766402E-06 -6.033367E-07 -1.220404E-06 -1.95295E-06 2.438973E-06 -2.82805E-06
5.95900E+06 6.533733E-05 -3.36939E-05 7.85911E-06 -1.714026E-06 -3.469376E-06 -5.553066E-06 6.919803E-06 -8.033704E-06
1.59361E+06 0.0001539246 -7.940325E-05 1.852562E-05 -4.040379E-06 -8.167834E-06 -1.306815E-05 1.635306E-05 -1.894135E-05
493464.0000000 0.0003441447 -0.000177626 4.145544E-05 -9.041239E-06 -1.832321E-05 -2.934013E-05 3.641348E-05 -4.237323E-05
171790.0000000 0.0007285032 -0.0003763323 8.789446E-05 -1.916995E-05 -3.866489E-05 -6.181847E-05 7.794704E-05 -8.991028E-05
65620.9000000 0.001517001 -0.0007847577 0.0001834278 -4.000594E-05 -8.138991E-05 -0.0001304882 0.000159914 -0.0001874489
26965.6000000 0.003152876 -0.001634599 0.0003827944 -8.349108E-05 -0.0001674412 -0.0002672449 0.0003433745 -0.0003920043
11735.3000000 0.006646998 -0.003458929 0.0008117003 -0.0001770532 -0.0003628889 -0.0005831799 0.0006974589 -0.0008294306
5343.4300000 0.01421791 -0.007445276 0.00175616 -0.0003830627 -0.0007617575 -0.001212784 0.001602278 -0.001802024
2522.5000000 0.03045407 -0.01613255 0.003832022 -0.0008361335 -0.001728858 -0.002786404 0.003239062 -0.003921863
1226.4300000 0.06326536 -0.03424328 0.008263218 -0.001803028 -0.003554612 -0.005647232 0.007683257 -0.008517307
611.2690000 0.1217368 -0.06867767 0.01700162 -0.003713337 -0.007758713 -0.01255431 0.01414236 -0.0175269
311.3080000 0.2031899 -0.1241129 0.03230925 -0.00706054 -0.01373763 -0.02178032 0.03109497 -0.03380397
161.6240000 0.2639911 -0.1879234 0.05300739 -0.01161964 -0.0249316 -0.04077901 0.04257946 -0.05606095
85.3767000 0.2217772 -0.2035676 0.06470433 -0.01421996 -0.02593594 -0.04054708 0.07133516 -0.07105126
45.7911000 0.09737963 -0.08676264 0.02828077 -0.006293242 -0.01941813 -0.03465794 0.002183397 -0.03324306
24.8677000 0.04984019 0.1846239 -0.09137907 0.02055029 0.05554122 0.09685341 -0.03611419 0.1098520
13.6202000 0.08424513 0.4648402 -0.2999505 0.06959376 0.1214082 0.2002373 -0.4667594 0.4989928
7.4810600 0.06965248 0.3903679 -0.3644776 0.0886939 0.2442000 0.4769334 -0.4745196 1.1808670
4.0881700 0.01953405 0.1090655 -0.01915949 0.0004909512 -0.09045983 -0.2581863 0.3405478 -2.6823140
2.1990500 0.001411159 0.00738261 0.4570656 -0.1299238 -0.2628125 -0.9230158 2.9650550 -1.9954220
1.1481500 -3.351105E-05 -0.001537976 0.5657498 -0.2097213 -0.7631501 -0.9809175 -3.1242630 8.0242930
0.5772650 -6.461351E-05 -0.0007905751 0.2232925 -0.1737261 0.3326928 2.3972200 -0.7678803 -7.3886900
0.1976350 -5.426027E-07 -6.577098E-05 0.01356199 0.1060750 1.4046210 0.3264145 4.5495040 3.6568100
0.1089860 9.196538E-06 8.549943E-05 -0.002894495 0.4180125 -0.04692165 -2.1933160 -3.5555160 0.5149325
0.0532160 8.53982E-06 3.097134E-05 0.002889479 0.4927516 -0.5871979 0.3872588 -0.7601738 -3.5546670
Fe S
0.0255710 1.0000000
Fe P
86947.3000000 0.0000210 -0.0000070 0.0000010 0.0000020 0.0000050 0.0000070 0.0000090
21254.0000000 0.0000650 -0.0000230 0.0000050 0.0000080 0.0000160 0.0000220 0.0000290
6741.1400000 0.0002530 -0.0000890 0.0000180 0.0000300 0.0000640 0.0000750 0.0001090
2557.1600000 0.0008630 -0.0003050 0.0000620 0.0001010 0.0002050 0.0002990 0.0003970
1093.5100000 0.0028800 -0.0010210 0.0002060 0.0003450 0.0007420 0.0008360 0.0012300
506.1610000 0.0088710 -0.0031600 0.0006410 0.0010440 0.0021120 0.0031500 0.0041710
247.1390000 0.0251020 -0.0090400 0.0018230 0.0030620 0.0066080 0.0073470 0.0109530
125.4150000 0.0633210 -0.0232530 0.0047240 0.0076850 0.0155250 0.0234770 0.0312980
65.6512000 0.1358630 -0.0514370 0.0104000 0.0175320 0.0381290 0.0410870 0.0629250
35.3079000 0.2327030 -0.0913390 0.0186700 0.0301610 0.0598830 0.0975520 0.1287670
19.4260000 0.3046360 -0.1258840 0.0255820 0.0442270 0.1016430 0.0908420 0.1531790
10.8438000 0.2687880 -0.1069500 0.0222310 0.0339460 0.0656380 0.2145040 0.3717700
6.0435900 0.1273450 0.0410190 -0.0118400 -0.0135250 -0.0086190 -0.2163130 -0.8112890
3.3024500 0.0228330 0.2708820 -0.0639610 -0.1194880 -0.3943080 -0.6998590 -1.5543880
1.7638900 -0.0011410 0.4012450 -0.1027460 -0.1621650 -0.4130690 -0.5724700 2.8444910
0.9213860 -0.0020290 0.3176300 -0.0875210 -0.1665290 0.0083830 2.1283030 -0.3331810
0.4603730 -0.0008150 0.1157220 0.0197040 0.1323570 1.1954800 -0.6883840 -2.0704940
0.1837720 -0.0000540 0.0101650 0.3183820 0.6424150 -0.0857100 -1.2354660 2.1970260
0.0758330 -0.0000020 -0.0001700 0.5417010 0.3670330 -0.7319400 1.0979600 -1.0477470
Fe P
0.0310990 1.0000000
Fe D
518.4160000 0.0001600 -0.0001770 -0.0002540 -0.0003410 -0.0004710
152.8190000 0.0014550 -0.0016100 -0.0023390 -0.0032470 -0.0040070
58.5869000 0.0080310 -0.0089160 -0.0129930 -0.0176830 -0.0241170
25.4564000 0.0297140 -0.0331710 -0.0491090 -0.0690100 -0.0892860
11.7868000 0.0822320 -0.0940020 -0.1441260 -0.2130540 -0.3436340
5.7186100 0.1721170 -0.1993290 -0.3047430 -0.4729490 -0.5125270
2.8241700 0.2605020 -0.2718150 -0.2717250 0.0841780 1.2463330
1.3798500 0.2998410 -0.1664290 0.2521590 1.0193100 -0.0283050
0.6561600 0.2711060 0.1583620 0.6338040 -0.3538990 -1.4832450
0.2996090 0.1810280 0.4350360 0.0132280 -0.8589280 1.3909220
0.1293610 0.0710430 0.3719440 -0.6003050 0.5806560 -0.1698910
Fe D
0.0511550 1.0000000
Fe F
7.4969000 1.0000000
Fe F
2.6038000 1.0000000
Fe F
0.9043000 1.0000000
Fe F
0.3141000 1.0000000
Fe G
5.7826000 1.0000000
Fe G
1.9482000 1.0000000
Fe G
0.6564000 1.0000000
Fe H
4.2120000 1.0000000
Fe H
1.2964000 1.0000000
Fe I
3.1180000 1.0000000
end
basis "Co_cc-pV5Z-DK" SPHERICAL
Co S
1.61030E+08 1.005831E-05 -5.289415E-06 1.229605E-06 -2.623766E-07 -5.219106E-07 -8.836608E-07 1.083962E-06 1.244828E-06
2.87558E+07 2.418419E-05 -1.271923E-05 2.957032E-06 -6.309811E-07 -1.254702E-06 -2.124067E-06 2.608069E-06 2.992113E-06
6.42324E+06 6.846343E-05 -3.601347E-05 8.373552E-06 -1.786773E-06 -3.555186E-06 -6.020144E-06 7.378921E-06 8.480955E-06
1.72120E+06 0.000160551 -8.448201E-05 1.964835E-05 -4.192681E-06 -8.332619E-06 -1.410295E-05 1.734385E-05 1.986664E-05
533994.0000000 0.0003573516 -0.0001881435 4.377266E-05 -9.340377E-06 -1.860578E-05 -3.152172E-05 3.851368E-05 4.44134E-05
186194.0000000 0.0007524535 -0.0003965136 9.232007E-05 -1.970036E-05 -3.90719E-05 -6.60715E-05 8.174321E-05 9.306556E-05
71201.7000000 0.001557729 -0.0008220461 0.000191559 -4.087664E-05 -8.171241E-05 -0.0001386482 0.0001677276 0.0001954644
29276.2000000 0.003215932 -0.00170092 0.0003971299 -8.474813E-05 -0.0001672056 -0.0002821319 0.0003543362 0.0003972354
12742.3000000 0.006731782 -0.003573935 0.0008362892 -0.000178474 -0.0003592347 -0.0006113458 0.0007253799 0.0008630873
5800.5100000 0.01430107 -0.007640675 0.001797242 -0.0003835678 -0.0007508135 -0.001262795 0.001622418 0.001777112
2736.9600000 0.03046694 -0.01646716 0.003901641 -0.0008329223 -0.001690506 -0.002887387 0.003348887 0.004087733
1329.9900000 0.06307436 -0.03483002 0.008385303 -0.001790232 -0.003475677 -0.005828135 0.007673761 0.008208135
662.6110000 0.1211301 -0.06970371 0.01722495 -0.003680833 -0.007545748 -0.01295023 0.01464827 0.01845557
337.4150000 0.2019129 -0.1257417 0.03269722 -0.006991583 -0.01340552 -0.02239885 0.03072353 0.0317399
175.2340000 0.2621166 -0.1900435 0.05361657 -0.0114996 -0.02418218 -0.04203284 0.0447970 0.06108727
92.6434000 0.2203891 -0.2055906 0.06544278 -0.01407429 -0.0253850 -0.04150388 0.06813346 0.05970255
49.7576000 0.09741493 -0.08810301 0.02877317 -0.006263082 -0.01864738 -0.03625394 0.01080639 0.05810058
27.0728000 0.05139403 0.1847425 -0.09285749 0.02044358 0.0535809 0.1006906 -0.05323183 -0.1582299
14.8610000 0.08720267 0.4644587 -0.3037701 0.06899805 0.1194320 0.2013184 -0.4188921 -0.3738525
8.1812100 0.07201628 0.3893510 -0.3649679 0.08679416 0.2332153 0.4996169 -0.6190722 -1.5325190
4.4794100 0.02033519 0.1095439 -0.01614853 -0.0002481641 -0.08449372 -0.2741211 0.5395570 3.3585990
2.4119100 0.001482286 0.00749383 0.4594886 -0.1278762 -0.2635046 -0.9585018 2.8852480 1.1755130
1.2584400 -3.935072E-05 -0.001499069 0.5645161 -0.2042779 -0.7020055 -0.9159533 -3.2281870 -7.4023150
0.6312340 -7.063343E-05 -0.0007921508 0.2219477 -0.1679982 0.2829039 2.3009600 -0.5981499 7.1300430
0.2152970 -3.872963E-07 -6.025659E-05 0.01341422 0.09731253 1.2814760 0.4067037 4.2621970 -3.6484700
0.1185100 5.656943E-06 6.137086E-05 -0.002819425 0.4059191 0.08269332 -2.0722390 -3.1973340 -0.3800983
0.0572090 5.765335E-06 1.596147E-05 0.002850658 0.4984338 -0.5151596 0.2039038 -0.9026527 3.3503540
Co S
0.0271660 1.0000000
Co P
97512.6000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000060 0.0000070 0.0000100
23815.1000000 0.0000660 -0.0000230 0.0000050 0.0000080 0.0000170 0.0000220 0.0000310
7540.4300000 0.0002520 -0.0000900 0.0000200 0.0000320 0.0000670 0.0000780 0.0001100
2854.0800000 0.0008480 -0.0003030 0.0000660 0.0001050 0.0002110 0.0002990 0.0004180
1217.6900000 0.0028130 -0.0010070 0.0002230 0.0003580 0.0007580 0.0008450 0.0011970
562.5150000 0.0086460 -0.0031120 0.0006820 0.0010780 0.0021560 0.0031230 0.0043860
274.2740000 0.0244890 -0.0089090 0.0019780 0.0031740 0.0067440 0.0074230 0.0105980
139.1140000 0.0618950 -0.0229590 0.0050420 0.0079580 0.0158960 0.0233610 0.0331430
72.8598000 0.1332890 -0.0509740 0.0113810 0.0182850 0.0391480 0.0418220 0.0606140
39.2448000 0.2296000 -0.0910870 0.0200420 0.0315250 0.0618960 0.0975620 0.1404950
21.6430000 0.3028860 -0.1264160 0.0287430 0.0468610 0.1055240 0.0946120 0.1393730
12.1149000 0.2711760 -0.1093480 0.0236180 0.0364210 0.0714280 0.2204310 0.4499180
6.7691200 0.1320160 0.0360560 -0.0094800 -0.0118170 -0.0044130 -0.2118190 -0.9931010
3.7052800 0.0248220 0.2668180 -0.0734850 -0.1276830 -0.4223150 -0.7588750 -1.4130860
1.9790100 -0.0009360 0.4018200 -0.1067580 -0.1731630 -0.4262330 -0.4724910 2.9290650
1.0312700 -0.0020170 0.3216300 -0.1068070 -0.1635510 0.0815560 2.0963660 -0.6058880
0.5136090 -0.0008300 0.1188690 0.0419610 0.1536860 1.1466020 -0.7589120 -1.8335560
0.2044820 -0.0000530 0.0106110 0.3566630 0.6349130 -0.1112240 -1.1642940 2.0771050
0.0838700 -0.0000020 -0.0002040 0.5236540 0.3577730 -0.7105390 1.0676890 -0.9947610
Co P
0.0341020 1.0000000
Co D
545.1100000 0.0001810 -0.0002090 0.0002770 -0.0003850 -0.0005830
160.5580000 0.0016350 -0.0019030 0.0025550 -0.0036800 -0.0042550
61.6223000 0.0089410 -0.0104410 0.0139620 -0.0196840 -0.0289000
26.8224000 0.0327080 -0.0384790 0.0525040 -0.0765810 -0.0939660
12.4583000 0.0893220 -0.1079020 0.1517350 -0.2355780 -0.4172350
6.0606600 0.1819660 -0.2222780 0.3163190 -0.5047020 -0.4197820
2.9951700 0.2666540 -0.2817040 0.2342970 0.2497730 1.4598530
1.4647770 0.2974140 -0.1294980 -0.3302410 0.9813720 -0.5170060
0.6982420 0.2620050 0.2102160 -0.5981010 -0.5418260 -1.1613150
0.3200570 0.1719960 0.4320100 0.0737630 -0.7166120 1.4364000
0.1388040 0.0667780 0.3313770 0.5953900 0.6007770 -0.3666040
Co D
0.0550170 1.0000000
Co F
8.5503000 1.0000000
Co F
2.9980000 1.0000000
Co F
1.0512000 1.0000000
Co F
0.3686000 1.0000000
Co G
6.7153000 1.0000000
Co G
2.2928000 1.0000000
Co G
0.7828000 1.0000000
Co H
4.8975000 1.0000000
Co H
1.5288000 1.0000000
Co I
3.6607000 1.0000000
end
basis "Ni_cc-pV5Z-DK" SPHERICAL
Ni S
1.68793E+08 1.11455E-05 -5.043764E-06 1.330912E-06 -2.819239E-07 -5.758226E-07 -9.674943E-07 1.219283E-06 1.322514E-06
3.01369E+07 2.674566E-05 -1.210492E-05 3.194398E-06 -6.766625E-07 -1.38159E-06 -2.321048E-06 2.927075E-06 3.170046E-06
6.73075E+06 7.560786E-05 -3.422672E-05 9.033045E-06 -1.913452E-06 -3.909269E-06 -6.56906E-06 8.274214E-06 8.985543E-06
1.80337E+06 0.0001769323 -8.012597E-05 2.115166E-05 -4.480559E-06 -9.14339E-06 -1.535772E-05 1.938851E-05 2.094946E-05
559438.0000000 0.0003929173 -0.000178053 4.70163E-05 -9.959456E-06 -2.037045E-05 -3.424501E-05 4.304164E-05 4.697022E-05
195064.0000000 0.0008248052 -0.0003741491 9.886182E-05 -2.094236E-05 -4.264871E-05 -7.158093E-05 9.073844E-05 9.71579E-05
74600.7000000 0.001701009 -0.0007729059 0.0002043699 -4.329337E-05 -8.886206E-05 -0.0001495874 0.0001867539 0.0002069702
30681.7000000 0.003494599 -0.001591974 0.0004216639 -8.932529E-05 -0.0001809535 -0.0003031282 0.000388259 0.0004060092
13360.3000000 0.007272797 -0.003327596 0.0008829815 -0.0001870752 -0.0003866838 -0.0006526477 0.0008041199 0.0009187785
6086.1600000 0.01535118 -0.007074535 0.001885769 -0.0003995025 -0.0008027343 -0.00134082 0.001745217 0.001758203
2874.6200000 0.03249089 -0.01517166 0.004068372 -0.000862274 -0.00179786 -0.003044579 0.003693127 0.00438095
1398.7200000 0.06684987 -0.03197645 0.00869209 -0.001842008 -0.003669051 -0.006111454 0.008099889 0.00782895
697.9810000 0.1276102 -0.06391677 0.01775274 -0.003766607 -0.007937377 -0.01350153 0.01610158 0.0199857
356.1100000 0.2114163 -0.1155230 0.0334876 -0.0071071 -0.01396658 -0.02318684 0.03171001 0.02869828
185.3460000 0.2728573 -0.1756848 0.05445887 -0.01159882 -0.02511315 -0.04322462 0.04955722 0.0684648
98.2221000 0.2286785 -0.1910176 0.06548033 -0.01397056 -0.02566644 -0.04171037 0.06568098 0.04130795
52.8834000 0.09942012 -0.07648369 0.02662443 -0.005773919 -0.01852144 -0.03556996 0.02018518 0.09157975
28.8424000 0.04031309 0.1982116 -0.09916549 0.02171281 0.05817027 0.1066222 -0.08281828 -0.2333703
15.8664000 0.05927035 0.4740300 -0.3121481 0.07030194 0.1236915 0.2047607 -0.3786365 -0.2092151
8.7493300 0.04712619 0.3847731 -0.3590690 0.08462533 0.2398630 0.5238749 -0.8691045 -2.0472240
4.7948200 0.01288533 0.1045997 0.002604259 -0.005047669 -0.09725587 -0.3124284 1.0440740 4.7032490
2.5812400 0.0008317535 0.006103306 0.4711867 -0.1296901 -0.2959249 -1.0563740 2.7351460 -0.8023461
1.3445000 -7.554855E-05 -0.002299311 0.5527499 -0.2012956 -0.6959261 -0.7333535 -3.8497350 -5.9141560
0.6723740 -6.85942E-05 -0.001081425 0.2135531 -0.1582789 0.3665478 2.2736060 0.2236010 6.7956740
0.2246400 1.366875E-07 -7.510386E-05 0.01362464 0.1163200 1.2213420 0.1293375 3.6624860 -4.5843590
0.1201920 -7.552748E-08 4.010015E-05 -0.003080643 0.4124561 0.04730264 -1.8379900 -3.1322300 1.1645270
0.0581540 9.323819E-07 -1.281769E-05 0.002927857 0.4807054 -0.4820361 0.2467702 -0.5312799 2.3855290
Ni S
0.0277230 1.0000000
Ni P
104158.0000000 0.0000240 -0.0000080 0.0000020 0.0000040 0.0000060 0.0000080 0.0000110
25289.1000000 0.0000710 -0.0000250 0.0000050 0.0000110 0.0000190 0.0000250 0.0000360
7974.0600000 0.0002700 -0.0000960 0.0000200 0.0000410 0.0000740 0.0000880 0.0001210
3013.0100000 0.0009000 -0.0003220 0.0000650 0.0001340 0.0002340 0.0003320 0.0004810
1286.4100000 0.0029550 -0.0010610 0.0002170 0.0004580 0.0008290 0.0009370 0.0012740
595.8550000 0.0089790 -0.0032420 0.0006530 0.0013370 0.0023390 0.0034100 0.0049790
291.6560000 0.0251730 -0.0091870 0.0018820 0.0039890 0.0072320 0.0080480 0.0109720
148.5440000 0.0630870 -0.0234940 0.0047430 0.0096870 0.0169390 0.0251120 0.0371840
78.0737000 0.1350930 -0.0518810 0.0106900 0.0227420 0.0414520 0.0448180 0.0613990
42.1478000 0.2320840 -0.0925700 0.0187080 0.0378790 0.0655390 0.1038800 0.1591110
23.2599000 0.3048650 -0.1279250 0.0268930 0.0588910 0.1111980 0.1028040 0.1374730
13.0121000 0.2689810 -0.1071910 0.0209700 0.0404660 0.0751090 0.2396150 0.5368010
7.2639900 0.1273410 0.0450880 -0.0104270 -0.0143880 -0.0190020 -0.2936930 -1.4484750
3.9735700 0.0226490 0.2753100 -0.0696820 -0.1788770 -0.4847590 -0.8582750 -0.9215800
2.1215600 -0.0014960 0.4006790 -0.0955950 -0.2026780 -0.4090310 -0.1754300 3.2225130
1.1051500 -0.0023130 0.3121110 -0.0977650 -0.1551100 0.2615810 2.1212470 -1.6253210
0.5499500 -0.0009250 0.1165030 0.0389470 0.2878760 1.0593320 -1.1875640 -0.9546340
0.2109760 -0.0000590 0.0109500 0.3452550 0.6314600 -0.3141640 -0.8018700 1.7502800
0.0846800 0.0000020 -0.0004560 0.5265360 0.2620860 -0.6289690 1.0006810 -1.0325020
Ni P
0.0338250 1.0000000
Ni D
606.3219000 0.0001750 -0.0001800 0.0002520 -0.0003460 0.0004490
178.0133000 0.0015890 -0.0016390 0.0023260 -0.0033530 0.0038930
68.1978800 0.0087470 -0.0090510 0.0128210 -0.0179140 0.0229740
29.6844500 0.0322300 -0.0335490 0.0482080 -0.0703320 0.0841790
13.8110200 0.0881300 -0.0938500 0.1383100 -0.2107640 0.3161640
6.7329400 0.1786790 -0.1922910 0.2885600 -0.4608870 0.4971100
3.3339400 0.2602620 -0.2488300 0.2632470 0.0843710 -1.0251380
1.6332300 0.2887410 -0.1470970 -0.1857870 0.8568230 -0.2645880
0.7793770 0.2577120 0.1116550 -0.5540290 -0.0668550 1.3547650
0.3572790 0.1830620 0.3505420 -0.1971970 -0.7883020 -0.6768780
0.1546890 0.0924910 0.4117870 0.4546310 0.0988680 -0.5849220
Ni D
0.0610440 1.0000000
Ni F
9.6877000 1.0000000
Ni F
3.4196000 1.0000000
Ni F
1.2071000 1.0000000
Ni F
0.4261000 1.0000000
Ni G
7.7671000 1.0000000
Ni G
2.6799000 1.0000000
Ni G
0.9247000 1.0000000
Ni H
5.6035000 1.0000000
Ni H
1.7637000 1.0000000
Ni I
4.2210000 1.0000000
end
basis "Cu_cc-pV5Z-DK" SPHERICAL
Cu S
1.93188E+08 1.077111E-05 -6.055029E-06 1.365622E-06 -2.789768E-07 5.256631E-07 -1.018537E-06 1.20746E-06 1.406211E-06
3.39452E+07 2.625955E-05 -1.476355E-05 3.330013E-06 -6.802742E-07 1.281398E-06 -2.482537E-06 2.94561E-06 3.425372E-06
7.51046E+06 7.413449E-05 -4.168743E-05 9.404136E-06 -1.921131E-06 3.620811E-06 -7.016568E-06 8.312365E-06 9.691645E-06
2.00199E+06 0.0001734629 -9.757587E-05 2.201838E-05 -4.498099E-06 8.468753E-06 -1.640376E-05 1.949021E-05 2.261509E-05
619378.0000000 0.0003840298 -0.0002161504 4.879563E-05 -9.968316E-06 1.880668E-05 -3.646087E-05 4.307576E-05 5.045662E-05
215606.0000000 0.0008032141 -0.0004525034 0.0001022349 -2.088599E-05 3.924933E-05 -7.596561E-05 9.073116E-05 0.0001043775
82327.1000000 0.001649225 -0.0009305228 0.0002104518 -4.299405E-05 8.137567E-05 -0.0001579847 0.0001850359 0.0002199608
33788.4000000 0.003372931 -0.00190745 0.0004322946 -8.831869E-05 0.000165174 -0.0003190542 0.0003861571 0.0004344424
14670.0000000 0.006989594 -0.003968234 0.0009017209 -0.0001842403 0.000350962 -0.0006832399 0.0007865736 0.0009629595
6657.4400000 0.01470704 -0.008403249 0.001920162 -0.0003923213 0.0007282674 -0.001402533 0.001732797 0.001882724
3130.2600000 0.03109209 -0.0179753 0.004141411 -0.0008464902 0.001625411 -0.003175317 0.00358064 0.004546442
1515.6100000 0.06402318 -0.03781603 0.008862935 -0.001811466 0.003335832 -0.006406116 0.008097814 0.008470707
752.5880000 0.1223119 -0.07530726 0.01816551 -0.003717044 0.007208186 -0.01414823 0.01558648 0.02070016
382.2490000 0.2021016 -0.1347303 0.03433784 -0.007029216 0.01278165 -0.02446125 0.03216552 0.03167919
198.2370000 0.2578689 -0.2004800 0.05584286 -0.01147243 0.02283162 -0.04539208 0.04720413 0.07012152
104.8100000 0.2105213 -0.2103662 0.06656064 -0.01370233 0.02334065 -0.04364678 0.06880884 0.04923578
56.3885000 0.09118179 -0.08099849 0.02553591 -0.005346494 0.01595276 -0.03593717 0.008728479 0.08273867
30.7830000 0.05811314 0.2019008 -0.1053112 0.02228982 -0.05434073 0.1158014 -0.06368039 -0.2216691
16.9770000 0.09982583 0.4684795 -0.3198780 0.06967914 -0.1136366 0.2189176 -0.4284988 -0.3170282
9.3972500 0.07825785 0.3716495 -0.3556905 0.0810406 -0.2099786 0.5339716 -0.7491074 -1.9510380
5.1723800 0.02124379 0.1005149 0.01130417 -0.007157706 0.09414343 -0.3667391 0.9663569 4.7655350
2.7953500 0.001490741 0.006557564 0.4740647 -0.1263160 0.2422684 -0.9950360 2.5473610 -0.8952648
1.4589000 -8.034167E-05 -0.001464478 0.5533553 -0.1946258 0.6087557 -0.7916657 -3.3894080 -5.7607260
0.7287110 -8.694162E-05 -0.0007554723 0.2082356 -0.1527500 -0.2343794 2.2174050 -0.1558572 6.4636960
0.2376420 -4.981296E-07 -4.298019E-05 0.0116683 0.1154243 -1.1416750 0.2946674 3.8360120 -4.0960100
0.1278210 -2.831761E-07 2.008032E-05 -0.002622343 0.3991441 -0.1782541 -1.7996860 -3.0972150 0.7479657
0.0618150 -3.684816E-07 -1.28462E-05 0.002690526 0.4799799 0.4035479 0.1028281 -0.6882707 2.4905270
Cu S
0.0293030 1.0000000
Cu P
110294.0000000 0.0000260 -0.0000090 0.0000020 0.0000040 0.0000070 0.0000090 0.0000120
26939.1000000 0.0000750 -0.0000270 0.0000050 0.0000100 0.0000200 0.0000260 0.0000370
8550.7100000 0.0002810 -0.0001020 0.0000200 0.0000400 0.0000790 0.0000900 0.0001290
3246.1900000 0.0009180 -0.0003340 0.0000650 0.0001260 0.0002440 0.0003330 0.0004600
1388.4600000 0.0029920 -0.0010910 0.0002140 0.0004320 0.0008600 0.0009350 0.0013520
642.4740000 0.0090870 -0.0033330 0.0006440 0.0012550 0.0024180 0.0033830 0.0046720
313.5700000 0.0255820 -0.0094840 0.0018640 0.0037740 0.0075320 0.0080790 0.0117990
159.1610000 0.0643480 -0.0243520 0.0047140 0.0091680 0.0176530 0.0250980 0.0349680
83.4414000 0.1376450 -0.0537450 0.0106300 0.0216050 0.0433520 0.0451110 0.0673370
45.0196000 0.2349520 -0.0953630 0.0184760 0.0355600 0.0676910 0.1032270 0.1440250
24.8894000 0.3047840 -0.1301120 0.0262980 0.0552330 0.1152020 0.1026140 0.1712510
13.9731000 0.2648080 -0.1056390 0.0196530 0.0354750 0.0737700 0.2345540 0.4656640
7.8257100 0.1241960 0.0508120 -0.0111480 -0.0139680 -0.0230050 -0.3024320 -1.3932960
4.2863200 0.0222350 0.2812260 -0.0686400 -0.1677020 -0.5121360 -0.8409990 -0.8568460
2.2903400 -0.0009000 0.4021990 -0.0915680 -0.1792800 -0.3816750 -0.1611940 3.0067100
1.1934200 -0.0017820 0.3078070 -0.0936840 -0.1598730 0.2588690 2.0920550 -1.3521260
0.5937650 -0.0006950 0.1096300 0.0390660 0.2578420 1.0576180 -1.1789640 -1.1255820
0.2244380 -0.0000370 0.0091710 0.3402200 0.6467550 -0.3088970 -0.7973400 1.8070530
0.0890540 -0.0000010 -0.0004380 0.5267450 0.2746030 -0.6050570 1.0105300 -1.0605300
Cu P
0.0351590 1.0000000
Cu D
772.5680000 0.0001330 -0.0001650 0.0001970 -0.0002760 0.0003980
226.9250000 0.0012050 -0.0014980 0.0018220 -0.0027780 0.0033780
87.1443000 0.0067640 -0.0084440 0.0102100 -0.0146190 0.0206020
38.2132000 0.0258160 -0.0324170 0.0398450 -0.0611040 0.0767260
17.9612000 0.0729480 -0.0938520 0.1178100 -0.1818600 0.3059720
8.8561500 0.1564260 -0.2065660 0.2756010 -0.4875970 0.6264760
4.4634420 0.2437200 -0.2911760 0.2897810 -0.0267970 -1.1729970
2.2373760 0.2867800 -0.1807960 -0.1939950 0.9955180 -0.3053710
1.0986540 0.2689430 0.1358870 -0.5830370 -0.0675450 1.6280130
0.5225900 0.1994720 0.3842560 -0.1696990 -0.9273900 -0.9952610
0.2368530 0.1028820 0.3645460 0.5171400 0.2357130 -0.4062770
Cu D
0.0988750 1.0000000
Cu F
10.8703000 1.0000000
Cu F
3.8812000 1.0000000
Cu F
1.3858000 1.0000000
Cu F
0.4948000 1.0000000
Cu G
8.7831000 1.0000000
Cu G
3.0907000 1.0000000
Cu G
1.0876000 1.0000000
Cu H
6.4748000 1.0000000
Cu H
2.0678000 1.0000000
Cu I
4.8998000 1.0000000
end
basis "Zn_cc-pV5Z-DK" SPHERICAL
Zn S
1.87413E+08 1.32955E-05 -4.189355E-06 1.587541E-06 -3.216638E-07 8.970167E-07 -1.240683E-06 1.626315E-06 1.677404E-06
3.35127E+07 3.167949E-05 -9.983841E-06 3.783451E-06 -7.665877E-07 2.136911E-06 -2.956355E-06 3.878098E-06 3.984774E-06
7.50475E+06 8.906429E-05 -2.807705E-05 1.064027E-05 -2.155931E-06 6.014076E-06 -8.316677E-06 1.089554E-05 1.126999E-05
2.01787E+06 0.0002066572 -6.51837E-05 2.470467E-05 -5.00558E-06 1.394519E-05 -1.930012E-05 2.534641E-05 2.590042E-05
628578.0000000 0.0004548837 -0.0001436122 5.443301E-05 -1.102973E-05 3.080642E-05 -4.256985E-05 5.564508E-05 5.822197E-05
220163.0000000 0.0009443108 -0.0002985641 0.0001131937 -2.293461E-05 6.374807E-05 -8.835662E-05 0.0001165369 0.0001165111
84595.2000000 0.00192281 -0.0006093739 0.0002310621 -4.682742E-05 0.0001313128 -0.000181025 0.0002349487 0.0002549601
34955.5000000 0.003891104 -0.001237597 0.0004696011 -9.514057E-05 0.0002628654 -0.0003657439 0.0004877277 0.0004596676
15290.3000000 0.007964529 -0.002548436 0.0009673158 -0.0001961162 0.0005544613 -0.0007606877 0.0009730738 0.001135424
6994.9300000 0.01652745 -0.00534001 0.002030553 -0.0004113547 0.001125645 -0.001576167 0.002138865 0.001824378
3316.5900000 0.03446738 -0.01133271 0.004315288 -0.000875603 0.002501648 -0.003412004 0.004287427 0.005462728
1619.2400000 0.07020339 -0.02381435 0.009112518 -0.001846674 0.005000885 -0.00705628 0.009764826 0.007396035
810.3430000 0.1334825 -0.04800837 0.01848399 -0.003757805 0.01087524 -0.01474439 0.01818025 0.02556833
414.3930000 0.2218817 -0.0888337 0.03473297 -0.007052919 0.01880912 -0.02690687 0.03845584 0.0238386
216.0580000 0.2905487 -0.1410912 0.05649734 -0.01155813 0.03452653 -0.04624064 0.05456963 0.09502993
114.6350000 0.2514154 -0.1625539 0.06818806 -0.01392747 0.03443579 -0.05234725 0.08531694 0.006923243
61.7623000 0.1104322 -0.06570208 0.02848286 -0.006029029 0.02738852 -0.02986905 0.00837324 0.1880996
33.6924000 0.01654259 0.2026356 -0.1040963 0.02223314 -0.08427969 0.09875184 -0.06089183 -0.4031428
18.5315000 0.001175604 0.4792005 -0.3255060 0.0707465 -0.1705452 0.2937935 -0.5785153 -0.2440123
10.2144000 4.394482E-06 0.3835192 -0.3639222 0.08410092 -0.3495087 0.5744894 -1.1032020 -2.6311870
5.5942800 5.086233E-05 0.1036154 0.0148837 -0.009538366 0.2018431 -0.4751036 2.2840940 8.5665470
3.0096800 -8.735267E-05 0.00913744 0.4842177 -0.1293246 0.4776662 -1.5175250 2.2290710 -8.5502990
1.5668400 1.185909E-05 0.001425789 0.5547911 -0.2048438 0.8519198 0.09945024 -6.1223910 1.5561710
0.7814370 -1.239493E-05 0.0003278608 0.1974334 -0.1509100 -0.8356815 2.4779920 3.5202910 3.8758550
0.2581180 4.864255E-06 7.459593E-06 0.008659206 0.1434650 -1.4250480 -1.6658000 1.7479200 -7.7835480
0.1385560 -3.929613E-06 8.4389E-06 -0.002571016 0.4156941 0.5713802 -0.7478743 -3.8325180 7.9747250
0.0661710 1.707123E-06 -4.561934E-06 0.0007635916 0.4761157 0.5322771 0.9641101 1.7443180 -2.8277670
Zn S
0.0309860 1.0000000
Zn P
110349.0000000 0.0000290 -0.0000110 0.0000020 0.0000040 -0.0000080 0.0000100 0.0000140
26971.3000000 0.0000860 -0.0000320 0.0000060 0.0000100 -0.0000230 0.0000290 0.0000380
8560.0700000 0.0003190 -0.0001200 0.0000220 0.0000400 -0.0000890 0.0001020 0.0001520
3248.8000000 0.0010420 -0.0003920 0.0000720 0.0001270 -0.0002780 0.0003700 0.0004590
1389.4100000 0.0033820 -0.0012760 0.0002370 0.0004290 -0.0009650 0.0010620 0.0016600
643.0430000 0.0102180 -0.0038800 0.0007110 0.0012540 -0.0027350 0.0037250 0.0045180
314.0050000 0.0285420 -0.0109680 0.0020410 0.0037040 -0.0083440 0.0090710 0.0145030
159.4890000 0.0709800 -0.0278670 0.0051170 0.0090070 -0.0196410 0.0271760 0.0328420
83.6662000 0.1489460 -0.0604080 0.0113250 0.0206180 -0.0466850 0.0492880 0.0828600
45.1574000 0.2476940 -0.1045170 0.0192410 0.0335950 -0.0724680 0.1068350 0.1181970
24.9630000 0.3081340 -0.1367160 0.0262580 0.0492430 -0.1171690 0.1107210 0.2543090
14.0043000 0.2485630 -0.0949910 0.0163940 0.0268980 -0.0661700 0.2171670 0.2760680
7.8326700 0.1053980 0.0828040 -0.0177270 -0.0259740 0.0672210 -0.3921410 -1.4206840
4.2841000 0.0180980 0.3099380 -0.0728180 -0.1537760 0.5455140 -0.8336390 -0.5341910
2.2890100 0.0018050 0.4014410 -0.0887520 -0.1514190 0.2986520 0.0643050 2.8985470
1.1943600 0.0005080 0.2798230 -0.0839300 -0.1407890 -0.3006940 1.9844580 -1.5851120
0.5942580 0.0001340 0.0844380 0.0543040 0.2265360 -1.0330560 -1.3037680 -0.9388230
0.2272730 0.0000180 0.0057710 0.3485410 0.6573710 0.3363690 -0.6698580 1.8070550
0.0901660 -0.0000020 -0.0000180 0.5191090 0.2855030 0.5663970 0.9791770 -1.1246340
Zn P
0.0356510 1.0000000
Zn D
926.9627000 0.0001140 0.0001590 0.0001770 -0.0002180 0.0003280
270.1065000 0.0010450 0.0014620 0.0016750 -0.0022710 0.0028660
102.9159000 0.0060400 0.0084850 0.0096030 -0.0120740 0.0177090
44.8868000 0.0238440 0.0337380 0.0389100 -0.0531800 0.0688210
21.0709200 0.0688060 0.0998900 0.1173870 -0.1581770 0.2715290
10.4233800 0.1498840 0.2254390 0.2969250 -0.4540890 0.6502930
5.3068920 0.2374320 0.3226860 0.2963580 -0.0494540 -1.0108450
2.7032700 0.2844710 0.1867430 -0.3097160 0.9554020 -0.5947150
1.3536570 0.2718060 -0.1836600 -0.5814690 -0.0124550 1.7472200
0.6588680 0.2029220 -0.4166810 -0.0557460 -1.0231310 -0.8204530
0.3075040 0.1027770 -0.3112890 0.5580510 0.2646770 -0.6823180
Zn D
0.1332210 1.0000000
Zn F
12.0835000 1.0000000
Zn F
4.3590000 1.0000000
Zn F
1.5725000 1.0000000
Zn F
0.5673000 1.0000000
Zn G
9.8966000 1.0000000
Zn G
3.5206000 1.0000000
Zn G
1.2524000 1.0000000
Zn H
7.4053000 1.0000000
Zn H
2.3903000 1.0000000
Zn I
5.6334000 1.0000000
end
basis "Ga_cc-pV5Z-DK" SPHERICAL
Ga S
108615220.0000000 0.0000231 -0.0000073 0.0000028 -0.0000007
16264540.0000000 0.0000631 -0.0000200 0.0000077 -0.0000018
3700111.6000000 0.0001592 -0.0000505 0.0000193 -0.0000045
1047169.1000000 0.0003599 -0.0001142 0.0000437 -0.0000103
341067.5700000 0.0007795 -0.0002476 0.0000948 -0.0000222
122771.5400000 0.0016426 -0.0005228 0.0002002 -0.0000470
47659.5780000 0.0034530 -0.0011030 0.0004226 -0.0000991
19633.3540000 0.0073299 -0.0023539 0.0009023 -0.0002117
8488.7347000 0.0158131 -0.0051295 0.0019695 -0.0004621
3823.1381000 0.0342941 -0.0113108 0.0043497 -0.0010211
1784.4755000 0.0724411 -0.0246913 0.0095414 -0.0022402
860.0530500 0.1413935 -0.0511711 0.0199084 -0.0046815
426.6986700 0.2367685 -0.0962825 0.0380768 -0.0089661
217.2616100 0.3029742 -0.1512923 0.0614467 -0.0145371
112.9698700 0.2442918 -0.1655564 0.0706763 -0.0167995
59.4494410 0.0913705 -0.0276421 0.0115616 -0.0028045
30.7822560 0.0092063 0.3133547 -0.1733549 0.0428522
16.4232120 0.0005648 0.5221317 -0.4049064 0.1046813
8.7578890 -0.0000608 0.2850891 -0.2726300 0.0722907
4.4096290 0.0000162 0.0411434 0.2962399 -0.0937847
2.2494490 -0.0000646 0.0013215 0.6352027 -0.2286139
1.1261150 0.0000178 0.0010720 0.3506013 -0.2477888
Ga S
0.5154860 1.0000000
Ga S
0.2425780 1.0000000
Ga S
0.1070860 1.0000000
Ga S
0.0469880 1.0000000
Ga P
32152.1900000 0.0001233 -0.0000469 0.0000076
7609.3842000 0.0004846 -0.0001846 0.0000302
2471.4744000 0.0020454 -0.0007822 0.0001271
946.0636300 0.0077043 -0.0029589 0.0004855
401.9471100 0.0259149 -0.0100789 0.0016386
183.6468800 0.0740372 -0.0294130 0.0048479
88.5332640 0.1709395 -0.0705454 0.0115168
44.2703550 0.2972016 -0.1282704 0.0214231
22.7230830 0.3463638 -0.1571144 0.0256065
11.8231410 0.2136652 -0.0374443 0.0057161
6.0421350 0.0507027 0.2490420 -0.0510704
3.0317540 0.0033117 0.4464620 -0.0842142
1.4933660 0.0009711 0.3482770 -0.0893453
Ga P
0.7097270 1.0000000
Ga P
0.2485930 1.0000000
Ga P
0.0943950 1.0000000
Ga P
0.0358870 1.0000000
Ga D
1040.5046000 0.0001094
314.5971400 0.0009234
122.7876000 0.0051460
54.7603690 0.0200758
26.2989440 0.0581733
13.2634450 0.1310141
6.8850650 0.2206651
3.5795250 0.2813957
1.8315640 0.2831056
Ga D
0.9129090 1.0000000
Ga D
0.4353400 1.0000000
Ga D
0.1885180 1.0000000
Ga D
0.0758000 1.0000000
Ga F
0.1340000 1.0000000
Ga F
0.2826000 1.0000000
Ga F
0.5960000 1.0000000
Ga G
0.2750000 1.0000000
Ga G
0.6146000 1.0000000
Ga H
0.4986000 1.0000000
end
basis "Ge_cc-pV5Z-DK" SPHERICAL
Ge S
122001190.0000000 0.0000234 -0.0000075 0.0000029 -0.0000007
18257470.0000000 0.0000637 -0.0000203 0.0000078 -0.0000020
4150821.5000000 0.0001604 -0.0000511 0.0000198 -0.0000051
1174101.8000000 0.0003614 -0.0001152 0.0000446 -0.0000115
382309.1500000 0.0007793 -0.0002488 0.0000962 -0.0000248
137607.9600000 0.0016324 -0.0005221 0.0002020 -0.0000521
53419.2420000 0.0034056 -0.0010932 0.0004233 -0.0001092
22005.7560000 0.0071640 -0.0023117 0.0008954 -0.0002310
9513.8479000 0.0153086 -0.0049894 0.0019357 -0.0004997
4284.1756000 0.0329397 -0.0109091 0.0042390 -0.0010942
1999.1664000 0.0693319 -0.0237051 0.0092544 -0.0023908
963.2471600 0.1356730 -0.0491168 0.0193014 -0.0049903
477.8050000 0.2295231 -0.0929158 0.0370939 -0.0096123
243.3158900 0.3002722 -0.1479085 0.0605816 -0.0157532
126.6399900 0.2524942 -0.1680712 0.0722704 -0.0189246
66.7835790 0.1021954 -0.0441044 0.0192727 -0.0050666
34.4160840 0.0118279 0.2897230 -0.1604252 0.0435229
18.3728140 0.0003764 0.5232854 -0.4014140 0.1144925
9.8054610 0.0000694 0.3068078 -0.2998394 0.0877122
4.9694030 -0.0000466 0.0485999 0.2613373 -0.0909144
2.5486230 -0.0000306 0.0014764 0.6433093 -0.2580909
1.2845940 -0.0000013 0.0011943 0.3750738 -0.2896853
Ge S
0.5833530 1.0000000
Ge S
0.2934390 1.0000000
Ge S
0.1326720 1.0000000
Ge S
0.0592390 1.0000000
Ge P
32314.9700000 0.0001389 -0.0000537 0.0000106
7648.2002000 0.0005443 -0.0002106 0.0000415
2484.2114000 0.0022889 -0.0008889 0.0001749
951.0030500 0.0085785 -0.0033480 0.0006614
404.0483300 0.0286732 -0.0113400 0.0022347
184.6035400 0.0810735 -0.0328105 0.0065097
88.9641280 0.1838612 -0.0774000 0.0153464
44.4477420 0.3105207 -0.1370873 0.0275238
22.7990750 0.3423626 -0.1568838 0.0312643
11.8359280 0.1923093 -0.0091376 -0.0004105
6.0112940 0.0397221 0.2917890 -0.0708824
2.9957840 0.0023223 0.4620756 -0.1119128
1.4695700 0.0007921 0.3114065 -0.0972006
Ge P
0.6906810 1.0000000
Ge P
0.2861600 1.0000000
Ge P
0.1177420 1.0000000
Ge P
0.0473850 1.0000000
Ge D
1226.7982000 0.0000964
371.2322300 0.0008048
144.8909900 0.0045239
64.6041300 0.0180858
31.0397370 0.0538646
15.6438700 0.1251553
8.1258220 0.2179962
4.2397620 0.2849109
2.1863860 0.2894973
Ge D
1.1038710 1.0000000
Ge D
0.5338110 1.0000000
Ge D
0.2313550 1.0000000
Ge D
0.0953000 1.0000000
Ge F
0.1630000 1.0000000
Ge F
0.3297000 1.0000000
Ge F
0.6709000 1.0000000
Ge G
0.3160000 1.0000000
Ge G
0.7034000 1.0000000
Ge H
0.5815000 1.0000000
end
basis "As_cc-pV5Z-DK" SPHERICAL
As S
137507530.0000000 0.0000236 -0.0000075 0.0000029 -0.0000008
20515052.0000000 0.0000643 -0.0000206 0.0000080 -0.0000022
4648716.4000000 0.0001618 -0.0000518 0.0000202 -0.0000056
1311264.6000000 0.0003640 -0.0001166 0.0000456 -0.0000126
426185.8600000 0.0007821 -0.0002508 0.0000981 -0.0000271
153237.0600000 0.0016297 -0.0005237 0.0002048 -0.0000567
59459.4040000 0.0033759 -0.0010889 0.0004260 -0.0001179
24492.8120000 0.0070400 -0.0022824 0.0008934 -0.0002473
10590.2530000 0.0149037 -0.0048800 0.0019131 -0.0005298
4769.7841000 0.0318006 -0.0105757 0.0041526 -0.0011498
2226.3698000 0.0666091 -0.0228478 0.0090119 -0.0024980
1073.0862000 0.1304519 -0.0472641 0.0187628 -0.0052024
532.5005900 0.2225512 -0.0897598 0.0361769 -0.0100609
271.2975500 0.2970252 -0.1445468 0.0597260 -0.0166507
141.3119500 0.2596859 -0.1698197 0.0735571 -0.0206848
74.5844330 0.1128373 -0.0587051 0.0262352 -0.0073700
38.2983380 0.0146552 0.2667681 -0.1481184 0.0430277
20.4691300 0.0002018 0.5219261 -0.3966213 0.1216427
10.9395780 0.0001997 0.3274541 -0.3252621 0.1023577
5.5903670 -0.0001078 0.0569057 0.2250877 -0.0838215
2.8828590 0.0000007 0.0018154 0.6479381 -0.2814191
1.4660860 -0.0000186 0.0012941 0.4000706 -0.3268441
As S
0.6748390 1.0000000
As S
0.3463990 1.0000000
As S
0.1592890 1.0000000
As S
0.0721090 1.0000000
As P
34166.1610000 0.0001474 -0.0000578 0.0000129
8086.5608000 0.0005688 -0.0002235 0.0000497
2626.5114000 0.0023679 -0.0009336 0.0002077
1005.3950000 0.0088078 -0.0034913 0.0007774
427.1273500 0.0293235 -0.0117793 0.0026258
195.1511300 0.0826490 -0.0339968 0.0076031
94.0543080 0.1867436 -0.0799302 0.0179495
46.9998800 0.3134860 -0.1409115 0.0318689
24.1174570 0.3410855 -0.1581998 0.0358809
12.5199820 0.1873634 -0.0012112 -0.0032986
6.3573250 0.0374942 0.3060448 -0.0836966
3.1680520 0.0021449 0.4703800 -0.1343469
1.5534810 0.0007139 0.2972255 -0.1019334
As P
0.7103250 1.0000000
As P
0.3209550 1.0000000
As P
0.1393570 1.0000000
As P
0.0584100 1.0000000
As D
1424.4506000 0.0000869
431.0667600 0.0007176
168.1286400 0.0040629
74.8667240 0.0165952
35.9458550 0.0506419
18.0984740 0.1206366
9.4057800 0.2157021
4.9239040 0.2875496
2.5564930 0.2945713
As D
1.3042330 1.0000000
As D
0.6371180 1.0000000
As D
0.2757950 1.0000000
As D
0.1153000 1.0000000
As F
0.1960000 1.0000000
As F
0.3859000 1.0000000
As F
0.7599000 1.0000000
As G
0.3700000 1.0000000
As G
0.8092000 1.0000000
As H
0.6773000 1.0000000
end
basis "Se_cc-pV5Z-DK" SPHERICAL
Se S
154432250.0000000 0.0000238 -0.0000076 0.0000030 -0.0000009
23129212.0000000 0.0000642 -0.0000206 0.0000082 -0.0000024
5261792.9000000 0.0001608 -0.0000517 0.0000204 -0.0000060
1488816.7000000 0.0003599 -0.0001158 0.0000457 -0.0000134
484656.5600000 0.0007700 -0.0002481 0.0000980 -0.0000288
174270.6300000 0.0015971 -0.0005156 0.0002037 -0.0000598
67529.0900000 0.0032915 -0.0010665 0.0004215 -0.0001237
27750.8370000 0.0068216 -0.0022214 0.0008785 -0.0002578
11964.2160000 0.0143466 -0.0047175 0.0018684 -0.0005487
5370.7148000 0.0304696 -0.0101710 0.0040348 -0.0011846
2497.3194000 0.0638123 -0.0219468 0.0087438 -0.0025704
1198.7679000 0.1256689 -0.0455514 0.0182634 -0.0053697
592.5802600 0.2168150 -0.0871307 0.0354466 -0.0104546
300.9770800 0.2948843 -0.1420300 0.0592058 -0.0175019
156.4602400 0.2662215 -0.1713880 0.0748021 -0.0223156
82.4760860 0.1221601 -0.0703809 0.0319244 -0.0095115
42.2708870 0.0172829 0.2472041 -0.1379462 0.0424737
22.6302200 0.0000882 0.5185516 -0.3918376 0.1276467
12.1223740 0.0003038 0.3447792 -0.3462000 0.1160296
6.2491700 -0.0001580 0.0652807 0.1911702 -0.0756569
3.2426780 0.0000276 0.0022432 0.6489613 -0.3007076
1.6663620 -0.0000363 0.0014071 0.4231169 -0.3624462
Se S
0.7872640 1.0000000
Se S
0.4029720 1.0000000
Se S
0.1870960 1.0000000
Se S
0.0847060 1.0000000
Se P
36511.3370000 0.0001541 -0.0000613 0.0000148
8640.5510000 0.0005846 -0.0002330 0.0000562
2805.6911000 0.0024065 -0.0009626 0.0002326
1073.4961000 0.0088845 -0.0035739 0.0008628
455.7747500 0.0295069 -0.0120276 0.0029132
208.0943200 0.0831270 -0.0347149 0.0084177
100.2311100 0.1878316 -0.0816307 0.0199365
50.0735220 0.3148556 -0.1438772 0.0352749
25.7002620 0.3406231 -0.1599216 0.0395827
13.3467920 0.1852826 0.0027723 -0.0054278
6.7870510 0.0366303 0.3147682 -0.0935215
3.3916540 0.0020769 0.4758672 -0.1532837
1.6703270 0.0006532 0.2864374 -0.1015910
Se P
0.7525990 1.0000000
Se P
0.3468130 1.0000000
Se P
0.1518550 1.0000000
Se P
0.0638560 1.0000000
Se D
1635.0663000 0.0000796
494.6726600 0.0006497
192.8438800 0.0036941
85.7821950 0.0153556
41.1499660 0.0479392
20.6781700 0.1170641
10.7263860 0.2148333
5.6124540 0.2916919
2.9203760 0.2998362
Se D
1.4981840 1.0000000
Se D
0.7359990 1.0000000
Se D
0.3160040 1.0000000
Se D
0.1331000 1.0000000
Se F
0.2100000 1.0000000
Se F
0.4211000 1.0000000
Se F
0.8442000 1.0000000
Se G
0.3850000 1.0000000
Se G
0.8659000 1.0000000
Se H
0.7235000 1.0000000
end
basis "Br_cc-pV5Z-DK" SPHERICAL
Br S
165735150.0000000 0.0000247 -0.0000080 0.0000032 -0.0000010
24774379.0000000 0.0000668 -0.0000216 0.0000086 -0.0000026
5628202.0000000 0.0001670 -0.0000539 0.0000215 -0.0000066
1591899.7000000 0.0003727 -0.0001204 0.0000480 -0.0000148
518263.8000000 0.0007944 -0.0002571 0.0001026 -0.0000315
186490.9200000 0.0016396 -0.0005317 0.0002122 -0.0000652
72332.4930000 0.0033599 -0.0010937 0.0004366 -0.0001342
29761.1350000 0.0069111 -0.0022613 0.0009032 -0.0002777
12851.7120000 0.0144069 -0.0047601 0.0019041 -0.0005857
5780.9430000 0.0303065 -0.0101652 0.0040732 -0.0012526
2695.0098000 0.0629196 -0.0217372 0.0087471 -0.0026934
1297.6604000 0.1231821 -0.0448052 0.0181446 -0.0055878
643.6349300 0.2123778 -0.0854263 0.0350905 -0.0108421
327.9519400 0.2912635 -0.1396881 0.0587731 -0.0181982
170.9226200 0.2690465 -0.1714322 0.0754418 -0.0235817
90.2501410 0.1290585 -0.0786145 0.0360839 -0.0112714
46.2924670 0.0196537 0.2306522 -0.1296116 0.0418035
24.8486610 -0.0000129 0.5139143 -0.3872131 0.1323198
13.3471370 0.0004121 0.3591010 -0.3636578 0.1281288
6.9482580 -0.0002160 0.0733146 0.1602733 -0.0665227
3.6250750 0.0000601 0.0029998 0.6477622 -0.3160467
1.8821530 -0.0000554 0.0013622 0.4439931 -0.3937959
Br S
0.9108220 1.0000000
Br S
0.4639570 1.0000000
Br S
0.2169330 1.0000000
Br S
0.0984060 1.0000000
Br P
39391.5300000 0.0001591 -0.0000642 0.0000166
9325.2225000 0.0005911 -0.0002389 0.0000617
3028.9943000 0.0024006 -0.0009736 0.0002519
1159.5145000 0.0087704 -0.0035773 0.0009245
492.6813100 0.0289885 -0.0119793 0.0031083
225.1745100 0.0815684 -0.0345328 0.0089645
108.5932600 0.1848248 -0.0814145 0.0213111
54.3360790 0.3118612 -0.1444886 0.0379347
27.9366500 0.3415362 -0.1627963 0.0432681
14.5396260 0.1898864 -0.0030322 -0.0045302
7.4213070 0.0389235 0.3111830 -0.0996563
3.7303890 0.0021923 0.4794526 -0.1689510
1.8541270 0.0006657 0.2874048 -0.1066928
Br P
0.8453370 1.0000000
Br P
0.3921520 1.0000000
Br P
0.1727670 1.0000000
Br P
0.0729080 1.0000000
Br D
1850.6354000 0.0000747
557.0712500 0.0006089
216.4868700 0.0034812
96.1388500 0.0146354
46.1263800 0.0462801
23.2011640 0.1145047
12.0559260 0.2135065
6.3255450 0.2940595
3.3049220 0.3037880
Br D
1.7042530 1.0000000
Br D
0.8399400 1.0000000
Br D
0.3569530 1.0000000
Br D
0.1520000 1.0000000
Br F
0.2550000 1.0000000
Br F
0.4955000 1.0000000
Br F
0.9627000 1.0000000
Br G
0.4390000 1.0000000
Br G
0.9768000 1.0000000
Br H
0.8193000 1.0000000
end
basis "Kr_cc-pV5Z-DK" SPHERICAL
Kr S
182822090.0000000 0.0000252 -0.0000082 0.0000033 -0.0000010
27356156.0000000 0.0000677 -0.0000220 0.0000088 -0.0000028
6221170.4000000 0.0001687 -0.0000547 0.0000220 -0.0000070
1760277.9000000 0.0003754 -0.0001219 0.0000491 -0.0000157
573193.8200000 0.0007975 -0.0002592 0.0001044 -0.0000333
206258.4500000 0.0016380 -0.0005335 0.0002149 -0.0000686
80026.6690000 0.0033340 -0.0010900 0.0004393 -0.0001403
32939.0840000 0.0068065 -0.0022368 0.0009020 -0.0002880
14222.6330000 0.0140808 -0.0046722 0.0018867 -0.0006029
6393.0707000 0.0294281 -0.0099094 0.0040089 -0.0012804
2976.4538000 0.0608964 -0.0211047 0.0085725 -0.0027423
1430.5254000 0.1194553 -0.0435141 0.0177877 -0.0056891
707.9262100 0.2076125 -0.0833626 0.0345463 -0.0110896
359.8484700 0.2890318 -0.1376411 0.0584088 -0.0187804
187.1496500 0.2737704 -0.1723162 0.0763932 -0.0248179
98.6345230 0.1367309 -0.0870348 0.0403873 -0.0130940
50.5478690 0.0221238 0.2153929 -0.1219398 0.0408100
27.1670040 -0.0000568 0.5095850 -0.3832706 0.1363089
14.6150980 0.0004785 0.3720202 -0.3792969 0.1390934
7.6513520 -0.0002415 0.0808613 0.1364892 -0.0585166
3.9972630 0.0000689 0.0035632 0.6519009 -0.3342573
2.0858530 -0.0000604 0.0013638 0.4573065 -0.4204958
Kr S
1.0147970 1.0000000
Kr S
0.5197880 1.0000000
Kr S
0.2451030 1.0000000
Kr S
0.1118960 1.0000000
Kr P
42993.0560000 0.0001618 -0.0000662 0.0000180
10173.7230000 0.0005885 -0.0002411 0.0000654
3303.1057000 0.0023574 -0.0009690 0.0002634
1263.5400000 0.0085370 -0.0035297 0.0009581
536.3654600 0.0281775 -0.0117998 0.0032169
244.8761700 0.0795306 -0.0341158 0.0093032
117.9911700 0.1814324 -0.0809582 0.0222745
59.0212480 0.3090019 -0.1450767 0.0400313
30.3560670 0.3430349 -0.1659858 0.0464338
15.8199770 0.1949046 -0.0093909 -0.0031452
8.1045800 0.0413951 0.3069669 -0.1041977
4.0979640 0.0023413 0.4827320 -0.1819677
2.0560610 0.0006734 0.2893608 -0.1115503
Kr P
0.9521450 1.0000000
Kr P
0.4447740 1.0000000
Kr P
0.1974960 1.0000000
Kr P
0.0838230 1.0000000
Kr D
2067.4360000 0.0000710
625.6937100 0.0005649
243.9467900 0.0032148
108.4237300 0.0136606
52.0052160 0.0440230
26.1154050 0.1112517
13.5467480 0.2120554
7.1058100 0.2966348
3.7215540 0.3076005
Kr D
1.9291200 1.0000000
Kr D
0.9558260 1.0000000
Kr D
0.4051970 1.0000000
Kr D
0.1741000 1.0000000
Kr F
0.3150000 1.0000000
Kr F
0.5870000 1.0000000
Kr F
1.0940000 1.0000000
Kr G
0.5010000 1.0000000
Kr G
1.1040000 1.0000000
Kr H
0.9303000 1.0000000
end
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