/usr/share/nwchem/libraries/cc-pvqz-pp is in nwchem-data 6.6+r27746-2.
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2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 | # cc-pVQZ-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).
#
basis "Cu_cc-pVQZ-PP" SPHERICAL
Cu S
15508.7000000 0.0000140 -0.0000030 -0.0000060 -0.0000140 -0.0000240
2328.9200000 0.0001050 -0.0000240 -0.0000600 -0.0001300 -0.0000950
523.7770000 0.0004380 -0.0001040 -0.0001490 -0.0003770 -0.0009700
100.3680000 0.0046370 -0.0009690 -0.0039860 -0.0075170 0.0053420
61.7406000 -0.0254660 0.0053730 0.0178140 0.0341870 -0.0093410
38.4248000 0.0774730 -0.0170510 -0.0440620 -0.0923840 -0.0536190
12.0349000 -0.3020460 0.0735620 0.1967660 0.4943910 0.6275860
7.5188400 -0.1685450 0.0348590 0.0029010 -0.0362500 0.0008670
3.0273500 0.4480250 -0.1174500 -0.2193950 -1.1478060 -3.4505650
1.5382000 0.5945980 -0.1997820 -0.7208070 -0.9084610 3.9899740
0.7436790 0.2251610 -0.1628140 0.3835870 2.4228960 -0.6545310
0.1966230 0.0093160 0.2648850 1.3093360 -0.6174020 -2.8582570
0.0848270 -0.0010320 0.5869380 -0.2385300 -1.3148600 4.0794890
Cu S
0.0361620 1.0000000
Cu P
345.4490000 0.0002510 -0.0000540 -0.0001200 -0.0002850 -0.0003700
56.9930000 0.0052130 -0.0010760 -0.0022140 -0.0048990 -0.0089010
20.3995000 -0.0530160 0.0115530 0.0253640 0.0672310 0.1565960
12.7510000 -0.0447570 0.0086110 0.0174120 0.0257120 -0.0539670
5.0347400 0.2464200 -0.0585540 -0.1413040 -0.4458290 -1.0899790
2.5662000 0.4318110 -0.0986280 -0.2114720 -0.4587550 0.0518200
1.2775200 0.3443720 -0.1000970 -0.1640210 0.2173590 1.7570770
0.6143370 0.1187810 0.0295210 0.2460890 1.0616080 -0.9875940
0.2311970 0.0092340 0.3346900 0.6390340 -0.2860870 -0.7893940
0.0911140 -0.0002880 0.5307450 0.2883200 -0.6112140 0.9725210
Cu P
0.0356900 1.0000000
Cu D
405.8810000 0.0002490 -0.0003040 0.0003630 -0.0005760
123.0710000 0.0026180 -0.0032540 0.0039380 -0.0056110
49.2179000 0.0170010 -0.0210730 0.0255270 -0.0398950
22.6142000 0.0554800 -0.0701670 0.0868280 -0.1306290
10.8078000 0.1345330 -0.1757260 0.2313590 -0.4204660
5.3256000 0.2313120 -0.2895470 0.3382510 -0.2755370
2.6210100 0.2915400 -0.2357140 -0.0486580 0.8754220
1.2629000 0.2863330 0.0741710 -0.5918370 0.3094680
0.5881370 0.2204760 0.3732830 -0.2888500 -0.9987810
0.2602140 0.1185730 0.3984690 0.4871680 0.0721810
Cu D
0.1053380 1.0000000
Cu F
7.8928000 1.0000000
Cu F
2.4235000 1.0000000
Cu F
0.7442000 1.0000000
Cu G
6.0888000 1.0000000
Cu G
1.7871000 1.0000000
Cu H
3.7676000 1.0000000
end
basis "Zn_cc-pVQZ-PP" SPHERICAL
Zn S
17464.2000000 0.0000130 -0.0000030 0.0000080 0.0000160 -0.0000270
2622.6800000 0.0000920 -0.0000210 0.0000870 0.0001060 -0.0001430
589.6620000 0.0003820 -0.0000900 0.0001720 0.0005050 -0.0009780
113.7680000 0.0038900 -0.0008520 0.0060140 0.0029170 0.0008450
68.8689000 -0.0229110 0.0050100 -0.0272060 -0.0187760 0.0086220
42.8903000 0.0713640 -0.0160700 0.0661050 0.0750030 -0.0979110
12.7798000 -0.3143430 0.0784840 -0.3492550 -0.5583330 1.2825580
7.9929100 -0.1552930 0.0304670 0.0564170 0.0366900 -0.9139650
3.2917900 0.4513350 -0.1171530 0.4365590 1.8147690 -4.3085060
1.6680800 0.6018560 -0.2131310 1.0757110 -0.1713440 7.4803930
0.8030500 0.2188520 -0.1590390 -1.1079040 -2.2758900 -4.4940910
0.2094640 0.0066730 0.3127660 -1.2826000 2.3039210 0.5511480
0.0897890 -0.0021100 0.5929400 1.0615260 -0.7279820 1.2844830
Zn S
0.0379800 1.0000000
Zn P
398.9490000 0.0002080 -0.0000410 0.0000780 -0.0001770 0.0000190
63.7385000 0.0054020 -0.0011260 0.0021580 -0.0066510 0.0165720
29.5429000 -0.0210140 0.0046380 -0.0093740 0.0342130 -0.0994770
16.6626000 -0.0713900 0.0138780 -0.0255010 0.0550710 -0.0077500
5.2522400 0.2685640 -0.0618020 0.1284190 -0.4829160 1.1198990
2.6639700 0.4380750 -0.0961050 0.1798850 -0.4147730 -0.1615330
1.3228300 0.3294410 -0.0939660 0.1488770 0.2333400 -1.6735270
0.6335320 0.1006310 0.0385890 -0.1938270 1.0532400 0.9920100
0.2384830 0.0064050 0.3379910 -0.6513930 -0.2793310 0.7738290
0.0935750 0.0000370 0.5263300 -0.3142910 -0.5819880 -0.9846080
Zn P
0.0365220 1.0000000
Zn D
503.6810000 0.0002000 0.0002750 0.0003080 -0.0004440
152.7880000 0.0020970 0.0029310 0.0033290 -0.0040810
60.7411000 0.0140450 0.0196780 0.0223800 -0.0313100
28.2215000 0.0481610 0.0684660 0.0792960 -0.1021230
13.5558000 0.1194910 0.1773160 0.2228230 -0.3553010
6.7366100 0.2158360 0.3130830 0.3649620 -0.3428580
3.3630400 0.2856100 0.2740060 -0.0771980 0.7548930
1.6508800 0.2921570 -0.0823040 -0.6258610 0.4861180
0.7868990 0.2327360 -0.4072950 -0.2423250 -1.0333540
0.3583250 0.1283070 -0.3689800 0.5207460 -0.0694380
Zn D
0.1501310 1.0000000
Zn F
8.9039000 1.0000000
Zn F
2.7656000 1.0000000
Zn F
0.8590000 1.0000000
Zn G
6.9963000 1.0000000
Zn G
2.0818000 1.0000000
Zn H
4.3846000 1.0000000
end
basis "Ga_cc-pVQZ-PP" SPHERICAL
Ga S
22928.0000000 0.0000290 -0.0000080
3443.3700000 0.0002140 -0.0000600
780.7140000 0.0009570 -0.0002700
210.6310000 0.0025910 -0.0007150
49.6280000 -0.0265900 0.0064990
31.0033000 0.2112800 -0.0556790
19.3680000 -0.2964610 0.0826360
10.6012000 -0.2759270 0.0738260
3.3973400 0.4620430 -0.1460110
1.7788200 0.5722390 -0.2490670
Ga S
0.8931830 1.0000000
Ga S
0.2766800 1.0000000
Ga S
0.1219910 1.0000000
Ga S
0.0517400 1.0000000
Ga P
449.1840000 0.0001980 -0.0000340
73.5402000 0.0045280 -0.0008270
32.7231000 -0.0178910 0.0034710
17.9879000 -0.0757400 0.0129630
5.7194700 0.2700640 -0.0542150
2.9023000 0.4455350 -0.0831230
1.4382500 0.3306580 -0.0863750
0.6851650 0.0901940 0.0282190
Ga P
0.2434650 1.0000000
Ga P
0.0926680 1.0000000
Ga P
0.0353810 1.0000000
Ga D
638.2790000 0.0001590
193.5630000 0.0016860
76.7492000 0.0117310
35.9784000 0.0416380
17.2655000 0.1068170
8.6083500 0.2028410
4.3220800 0.2834890
2.1438300 0.3024140
1.0383000 0.2434980
Ga D
0.4824520 1.0000000
Ga D
0.2042480 1.0000000
Ga D
0.0800000 1.0000000
Ga F
0.4817000 1.0000000
Ga F
0.1886000 1.0000000
Ga G
0.4139000 1.0000000
end
basis "Ge_cc-pVQZ-PP" SPHERICAL
Ge S
25151.7000000 0.0000420 -0.0000130
3785.3800000 0.0003150 -0.0000990
860.4780000 0.0014180 -0.0004520
235.9820000 0.0038190 -0.0012000
51.6460000 -0.0176720 0.0042570
32.2696000 0.2014420 -0.0581880
20.1619000 -0.3258430 0.1002670
10.8084000 -0.2425770 0.0725920
3.8365500 0.4151180 -0.1458830
2.0392400 0.5931230 -0.2881030
Ge S
1.0316300 1.0000000
Ge S
0.3470900 1.0000000
Ge S
0.1554010 1.0000000
Ge S
0.0664650 1.0000000
Ge P
466.3180000 0.0002470 -0.0000520
79.4790000 0.0044640 -0.0010010
31.7888000 -0.0209550 0.0051450
19.4127000 -0.0712630 0.0143770
6.1333000 0.2827600 -0.0687950
3.0814100 0.4597000 -0.1082560
1.5165300 0.3195370 -0.1011480
0.7159120 0.0716560 0.0549850
Ge P
0.2911430 1.0000000
Ge P
0.1190150 1.0000000
Ge P
0.0476750 1.0000000
Ge D
745.7170000 0.0001400
226.1110000 0.0014730
89.1353000 0.0102010
41.7727000 0.0391790
20.0914000 0.1019350
10.0889000 0.1993250
5.1086700 0.2831690
2.5627600 0.3068580
1.2608200 0.2452700
Ge D
0.5958460 1.0000000
Ge D
0.2538350 1.0000000
Ge D
0.1021000 1.0000000
Ge F
0.5517000 1.0000000
Ge F
0.2214000 1.0000000
Ge G
0.4789000 1.0000000
end
basis "As_cc-pVQZ-PP" SPHERICAL
As S
82731.9000000 0.0000160 -0.0000060
12384.7000000 0.0001260 -0.0000430
2814.4100000 0.0006280 -0.0002270
792.0460000 0.0023020 -0.0007790
246.5820000 0.0056700 -0.0021070
32.6788000 0.1779680 -0.0585840
20.4343000 -0.3662610 0.1259760
10.7120000 -0.1810840 0.0560640
4.0641400 0.4402710 -0.1680180
2.1269600 0.5914510 -0.3403450
As S
1.0876800 1.0000000
As S
0.4113150 1.0000000
As S
0.1849860 1.0000000
As S
0.0803590 1.0000000
As P
457.7400000 0.0003210 -0.0000760
78.0589000 0.0056960 -0.0014860
35.2655000 -0.0136450 0.0043200
22.0400000 -0.0803730 0.0182230
6.5643000 0.2936290 -0.0811290
3.2975400 0.4674820 -0.1284090
1.6266000 0.3099600 -0.1108180
0.7577020 0.0602750 0.0889020
As P
0.3325900 1.0000000
As P
0.1426260 1.0000000
As P
0.0592550 1.0000000
As D
876.2550000 0.0001230
265.8320000 0.0012900
104.5470000 0.0088170
48.7351000 0.0376420
23.6907000 0.0959790
11.9123000 0.1917370
6.0602700 0.2816010
3.0596100 0.3126130
1.5190700 0.2503590
As D
0.7247700 1.0000000
As D
0.3090870 1.0000000
As D
0.1263000 1.0000000
As F
0.6440000 1.0000000
As F
0.2650000 1.0000000
As G
0.5585000 1.0000000
end
basis "Se_cc-pVQZ-PP" SPHERICAL
Se S
73612.1000000 0.0000310 -0.0000120
11056.7000000 0.0002410 -0.0000920
2517.5200000 0.0011940 -0.0004720
711.7830000 0.0042060 -0.0015950
226.6280000 0.0092780 -0.0037860
36.4131000 0.1596950 -0.0574930
22.7601000 -0.2846340 0.1086680
13.3062000 -0.2125740 0.0699680
4.0545000 0.4951060 -0.2139460
2.1449800 0.5549030 -0.3756850
Se S
1.1214700 1.0000000
Se S
0.4694240 1.0000000
Se S
0.2126970 1.0000000
Se S
0.0930270 1.0000000
Se P
474.0070000 0.0003940 -0.0001010
83.4691000 0.0058600 -0.0017120
39.0045000 -0.0069760 0.0031420
24.3856000 -0.0858220 0.0211090
7.0513300 0.2994180 -0.0907930
3.5538000 0.4725250 -0.1449380
1.7637600 0.3022520 -0.1162720
0.8205560 0.0540210 0.1305990
Se P
0.3681060 1.0000000
Se P
0.1583980 1.0000000
Se P
0.0656420 1.0000000
Se D
1001.0700000 0.0001120
303.6460000 0.0011740
119.3050000 0.0079210
55.1135000 0.0360420
27.0558000 0.0929110
13.6264000 0.1882660
6.9625000 0.2813260
3.5385100 0.3159950
1.7732100 0.2520300
Se D
0.8534730 1.0000000
Se D
0.3636500 1.0000000
Se D
0.1506000 1.0000000
Se F
0.7109000 1.0000000
Se F
0.2847000 1.0000000
Se G
0.5817000 1.0000000
end
basis "Br_cc-pVQZ-PP" SPHERICAL
Br S
78967.5000000 0.0000280 -0.0000110
11809.7000000 0.0002140 -0.0000860
2687.1400000 0.0010560 -0.0004350
760.0360000 0.0036880 -0.0014570
241.8110000 0.0079340 -0.0033810
38.4914000 0.1528680 -0.0576580
24.0586000 -0.2786020 0.1123250
14.3587000 -0.2188500 0.0756730
4.3773700 0.4960050 -0.2249200
2.3518200 0.5523410 -0.4067380
Br S
1.2510500 1.0000000
Br S
0.5294680 1.0000000
Br S
0.2418960 1.0000000
Br S
0.1064860 1.0000000
Br P
503.6320000 0.0004640 -0.0001290
93.0023000 0.0054560 -0.0017470
42.5100000 -0.0013070 0.0018620
26.5778000 -0.0887240 0.0234510
7.5809700 0.3001460 -0.0989990
3.8588700 0.4722000 -0.1577990
1.9430900 0.2982910 -0.1232600
0.9242090 0.0537770 0.1538350
Br P
0.4177330 1.0000000
Br P
0.1808530 1.0000000
Br P
0.0751540 1.0000000
Br D
1097.7200000 0.0001110
332.9290000 0.0011530
130.8000000 0.0076900
60.1271000 0.0357150
29.7430000 0.0930320
15.0381000 0.1885660
7.7313200 0.2835430
3.9619300 0.3179110
2.0044900 0.2481490
Br D
0.9732760 1.0000000
Br D
0.4146780 1.0000000
Br D
0.1747000 1.0000000
Br F
0.8255000 1.0000000
Br F
0.3409000 1.0000000
Br G
0.6582000 1.0000000
end
basis "Kr_cc-pVQZ-PP" SPHERICAL
Kr S
76661.6000000 0.0000470 -0.0000210
11509.1000000 0.0003580 -0.0001560
2619.7900000 0.0017640 -0.0007870
740.0440000 0.0060970 -0.0026470
235.3410000 0.0126810 -0.0058210
42.3839000 0.1378460 -0.0565500
26.5014000 -0.1928550 0.0888470
16.5732000 -0.2783680 0.0988730
4.5911400 0.5190560 -0.2533780
2.4936800 0.5345950 -0.4308890
Kr S
1.3510500 1.0000000
Kr S
0.5872400 1.0000000
Kr S
0.2708180 1.0000000
Kr S
0.1203850 1.0000000
Kr P
546.9030000 0.0005220 -0.0001530
106.9980000 0.0047140 -0.0016280
46.5133000 0.0065750 -0.0003650
29.0722000 -0.0943870 0.0264490
8.1471300 0.3012610 -0.1062780
4.1953500 0.4704050 -0.1674120
2.1482200 0.2947310 -0.1298020
1.0521500 0.0550150 0.1675570
Kr P
0.4777450 1.0000000
Kr P
0.2081680 1.0000000
Kr P
0.0868240 1.0000000
Kr D
1171.0600000 0.0001150
355.3510000 0.0011940
139.6840000 0.0078820
64.0219000 0.0367930
31.8343000 0.0962870
16.1423000 0.1925500
8.3345400 0.2869610
4.2994000 0.3181250
2.1954300 0.2409670
Kr D
1.0750800 1.0000000
Kr D
0.4575000 1.0000000
Kr D
0.1965000 1.0000000
Kr F
0.9596000 1.0000000
Kr F
0.4170000 1.0000000
Kr G
0.7504000 1.0000000
end
basis "Y_cc-pVQZ-PP" SPHERICAL
Y S
5177.1300000 0.0000060 -0.0000020 -0.0000030 -0.0000040 -0.0000120
803.7880000 0.0000420 -0.0000130 -0.0000340 -0.0000520 0.0000460
176.8550000 0.0001850 -0.0000630 -0.0000560 -0.0000830 -0.0006750
24.7094000 0.0068560 -0.0020340 -0.0065930 -0.0098760 0.0212080
15.4311000 -0.0514100 0.0156890 0.0389400 0.0577990 -0.0598710
9.6370600 0.1537220 -0.0487030 -0.1029080 -0.1538970 0.0151140
3.6556900 -0.3427500 0.1209540 0.2703540 0.4217130 -0.0377770
2.1887900 -0.2814160 0.0857950 0.0618350 0.1309820 1.1622360
0.9669010 0.4317850 -0.1647410 -0.1353620 -0.5555320 -3.2770720
0.5203350 0.6443500 -0.3133730 -1.2866270 -2.5771630 1.2701190
0.2687380 0.2560410 -0.2505130 0.5668990 4.1711070 3.1537770
0.0934310 0.0142160 0.3309260 2.0738270 -1.4383750 -6.7129510
0.0442780 -0.0008570 0.6689400 -1.1966140 -1.6047110 7.3005270
Y S
0.0205860 1.0000000
Y P
107.4110000 0.0000910 -0.0000300 -0.0000650 -0.0000790 -0.0001660
7.8253700 0.0412730 -0.0128200 -0.0284960 -0.0378270 -0.0512630
4.8896400 -0.1207510 0.0389180 0.0852470 0.1192150 0.1531410
2.6346700 -0.0913090 0.0262170 0.0687010 0.0674820 0.2656770
1.2906400 0.2467110 -0.0850530 -0.1845780 -0.2648700 -1.1525810
0.6865630 0.4542820 -0.1644870 -0.6131370 -1.1887760 -1.1729520
0.3642540 0.3496890 -0.1767940 -0.2279870 1.3402300 4.9116730
0.1880790 0.1146010 0.0390610 1.3845570 1.1973990 -5.0069800
0.0906470 0.0109550 0.4379790 0.1841280 -2.3967800 1.9625810
0.0433930 0.0016130 0.5157770 -0.8904790 0.7039560 0.7231000
Y P
0.0203400 1.0000000
Y D
44.4707000 0.0001300 -0.0001640 0.0001980 -0.0003660
12.2260000 0.0012450 -0.0014080 0.0019390 -0.0021570
5.0145900 -0.0064180 0.0073280 -0.0100050 0.0129660
1.6657600 0.0515240 -0.0672140 0.0955710 -0.1214120
0.8894000 0.1608100 -0.1989690 0.2915650 -0.6795100
0.4492320 0.2592560 -0.3268610 0.4281810 0.0093200
0.2178540 0.3131190 -0.2274790 -0.3428950 1.4118300
0.1023240 0.2970510 0.2344810 -0.8129610 -0.9492730
0.0468400 0.1865630 0.5414920 0.3614820 -0.5277300
Y D
0.0205940 1.0000000
Y F
0.9135000 1.0000000
Y F
0.2836000 1.0000000
Y F
0.0880000 1.0000000
Y G
0.5819000 1.0000000
Y G
0.1735000 1.0000000
Y H
0.3395000 1.0000000
end
basis "Zr_cc-pVQZ-PP" SPHERICAL
Zr S
5675.2400000 0.0000060 -0.0000020 -0.0000030 -0.0000060 -0.0000160
863.1340000 0.0000460 -0.0000150 -0.0000400 -0.0000510 0.0000580
190.3400000 0.0001980 -0.0000680 -0.0000710 -0.0001690 -0.0008910
26.9090000 0.0070570 -0.0021350 -0.0072040 -0.0077740 0.0273980
16.8039000 -0.0530490 0.0164650 0.0429900 0.0527550 -0.0769940
10.4957000 0.1577920 -0.0508100 -0.1141280 -0.1563380 0.0179110
3.9316800 -0.3577070 0.1293950 0.3101060 0.4515910 -0.0205690
2.4065300 -0.2830480 0.0858250 0.0689160 0.2384230 1.4847690
1.0562800 0.4624190 -0.1802650 -0.2137110 -1.1251000 -5.2993640
0.5710270 0.6391000 -0.3258040 -1.4303860 -2.0104270 5.0797270
0.2958580 0.2418360 -0.2273070 0.8787700 4.3180980 -0.0139520
0.1043250 0.0136140 0.3456950 1.8905350 -2.3194350 -4.7172460
0.0485630 -0.0007280 0.6582420 -1.2450350 -0.6481260 6.0430530
Zr S
0.0223560 1.0000000
Zr P
122.6140000 0.0000890 -0.0000290 -0.0000420 -0.0000720 -0.0001010
8.6017600 0.0431890 -0.0132920 -0.0186700 -0.0353270 -0.0557630
5.3756700 -0.1256900 0.0402610 0.0562710 0.1073430 0.1714680
2.8732600 -0.0984530 0.0278420 0.0412580 0.0781030 0.1546890
1.4314800 0.2616530 -0.0900280 -0.1303570 -0.2483300 -0.7228250
0.7585420 0.4684370 -0.1740550 -0.2424890 -0.7742400 -1.2765790
0.3983330 0.3431180 -0.1576400 -0.2520430 0.1204770 2.9768200
0.2005520 0.1015390 0.0813280 0.2222450 1.5143590 -1.0541120
0.0942630 0.0077750 0.4341340 0.6873330 -0.4188840 -1.4600030
0.0439730 0.0014680 0.4929950 0.2793880 -0.7176520 1.3306580
Zr P
0.0202460 1.0000000
Zr D
48.6431000 0.0001600 -0.0001990 0.0003110 -0.0004680
13.5835000 0.0015130 -0.0016270 0.0020970 -0.0028050
5.3945300 -0.0091330 0.0100510 -0.0135190 0.0199580
1.8630000 0.0638690 -0.0817780 0.1372450 -0.2202750
1.0079200 0.1893790 -0.2318160 0.3797260 -0.7531930
0.5198200 0.2877480 -0.3431630 0.3322720 0.4522480
0.2594550 0.3152610 -0.1316050 -0.5609850 1.1905720
0.1255900 0.2608760 0.3309010 -0.6443880 -1.2301770
0.0589320 0.1415580 0.5074600 0.4851650 -0.2159390
Zr D
0.0262290 1.0000000
Zr F
1.3601000 1.0000000
Zr F
0.4291000 1.0000000
Zr F
0.1354000 1.0000000
Zr G
0.8169000 1.0000000
Zr G
0.2490000 1.0000000
Zr H
0.5010000 1.0000000
end
basis "Nb_cc-pVQZ-PP" SPHERICAL
Nb S
5729.3600000 0.0000080 -0.0000030 -0.0000040 -0.0000080 -0.0000200
898.7570000 0.0000520 -0.0000170 -0.0000460 -0.0000580 0.0000500
203.1540000 0.0002160 -0.0000750 -0.0000850 -0.0002260 -0.0009920
29.0821000 0.0073960 -0.0022520 -0.0076920 -0.0074160 0.0264760
18.1596000 -0.0552510 0.0172420 0.0460280 0.0539120 -0.0672280
11.3420000 0.1632580 -0.0528630 -0.1222600 -0.1667540 -0.0180330
4.2245400 -0.3721490 0.1363550 0.3382530 0.5029010 0.1081030
2.6381700 -0.2827570 0.0845410 0.0701100 0.2662620 1.5653000
1.1509900 0.4840580 -0.1912600 -0.2716550 -1.5007590 -6.7398560
0.6250000 0.6333390 -0.3296300 -1.4798190 -1.5285370 7.9760920
0.3244810 0.2343950 -0.2097360 1.0436440 4.2085080 -2.5603720
0.1141370 0.0132460 0.3537950 1.7512880 -2.6574950 -2.9311650
0.0524230 -0.0007750 0.6495660 -1.2255670 -0.1836000 4.7735390
Nb S
0.0239040 1.0000000
Nb P
138.4600000 0.0000870 -0.0000290 -0.0000430 -0.0000730 -0.0001020
9.3123800 0.0460850 -0.0143860 -0.0210770 -0.0390570 -0.0630370
5.8201500 -0.1347720 0.0438130 0.0638960 0.1198810 0.1953600
3.0589600 -0.1053350 0.0302870 0.0466950 0.0864220 0.1871900
1.5902700 0.2747760 -0.0963090 -0.1449560 -0.2891420 -0.9029120
0.8361380 0.4792360 -0.1837030 -0.2742540 -0.8052000 -1.0655850
0.4360320 0.3375730 -0.1496950 -0.2375990 0.2953950 3.0265000
0.2167160 0.0941580 0.1031560 0.2952600 1.4185360 -1.4246220
0.1018830 0.0062330 0.4396420 0.6708660 -0.5209570 -1.1257930
0.0473870 0.0014690 0.4785870 0.2356770 -0.6615440 1.2566670
Nb P
0.0217480 1.0000000
Nb D
55.5243000 0.0001800 -0.0002210 0.0003560 -0.0005480
15.8430000 0.0015650 -0.0016600 0.0023390 -0.0030070
5.7920600 -0.0100360 0.0108870 -0.0159450 0.0229940
2.1776800 0.0585180 -0.0759490 0.1419710 -0.2487660
1.2209000 0.1897930 -0.2327040 0.4109560 -0.7513270
0.6445770 0.2945090 -0.3415990 0.3210380 0.5055700
0.3278110 0.3174790 -0.1222670 -0.5989470 1.1509160
0.1609180 0.2524380 0.3328420 -0.6084580 -1.1909780
0.0761310 0.1316200 0.5027080 0.4610850 -0.2850970
Nb D
0.0339110 1.0000000
Nb F
1.8010000 1.0000000
Nb F
0.5748000 1.0000000
Nb F
0.1835000 1.0000000
Nb G
1.0578000 1.0000000
Nb G
0.3318000 1.0000000
Nb H
0.6732000 1.0000000
end
basis "Mo_cc-pVQZ-PP" SPHERICAL
Mo S
6711.2300000 0.0000080 -0.0000030 -0.0000050 -0.0000090 -0.0000180
988.2620000 0.0000590 -0.0000190 -0.0000490 -0.0000660 -0.0000170
216.2910000 0.0002440 -0.0000840 -0.0001130 -0.0002910 -0.0008440
31.1617000 0.0077510 -0.0023280 -0.0076210 -0.0072570 0.0129570
19.4654000 -0.0577500 0.0178340 0.0466430 0.0559090 -0.0099490
12.1603000 0.1702780 -0.0546970 -0.1260310 -0.1790880 -0.1236980
4.5171000 -0.3983930 0.1452280 0.3550690 0.5626060 0.4468930
2.8203200 -0.2761780 0.0805810 0.0788460 0.2990240 1.4039530
1.2602800 0.5039470 -0.1986470 -0.3292100 -1.8724510 -7.7842940
0.6800130 0.6368170 -0.3318030 -1.4622420 -0.9933480 10.2859540
0.3514060 0.2246810 -0.1945790 1.1047470 3.9567310 -4.7884940
0.1247460 0.0120130 0.3483100 1.6428490 -2.7368330 -1.2294860
0.0566870 -0.0007040 0.6441110 -1.1446510 -0.0070370 3.4559250
Mo S
0.0255690 1.0000000
Mo P
152.9580000 0.0000890 -0.0000300 -0.0000460 -0.0000820 -0.0001570
10.0454000 0.0486580 -0.0151180 -0.0234060 -0.0425660 -0.0617300
6.2786900 -0.1429160 0.0462370 0.0713700 0.1316610 0.1912730
3.2529000 -0.1119240 0.0321610 0.0523310 0.1041920 0.3034920
1.7561900 0.2872550 -0.1003680 -0.1606860 -0.3540870 -1.2601600
0.9164400 0.4882670 -0.1878280 -0.3056960 -0.8231200 -0.6601690
0.4752100 0.3325040 -0.1412290 -0.2096950 0.4691120 2.9941100
0.2340410 0.0879450 0.1129270 0.3498440 1.3060670 -1.8628630
0.1099870 0.0051370 0.4365490 0.6427110 -0.6005210 -0.6548950
0.0509000 0.0014690 0.4735680 0.2113020 -0.6033790 1.0766410
Mo P
0.0231980 1.0000000
Mo D
64.0194000 0.0001670 -0.0001970 0.0003680 -0.0003500
17.5538000 0.0016530 -0.0017110 0.0022850 -0.0041070
6.5001600 -0.0132930 0.0142690 -0.0210710 0.0359670
2.4048200 0.0670070 -0.0826730 0.1657440 -0.2938650
1.3421000 0.2091290 -0.2573070 0.4848470 -0.8126500
0.7078230 0.3096950 -0.3434210 0.2113940 0.8503400
0.3603360 0.3139960 -0.0548000 -0.7066180 0.8690250
0.1770770 0.2323510 0.3765310 -0.4649570 -1.3237980
0.0836650 0.1119340 0.4797980 0.5321680 0.0049480
Mo D
0.0370260 1.0000000
Mo F
2.1810000 1.0000000
Mo F
0.7026000 1.0000000
Mo F
0.2263000 1.0000000
Mo G
1.2568000 1.0000000
Mo G
0.4007000 1.0000000
Mo H
0.8384000 1.0000000
end
basis "Tc_cc-pVQZ-PP" SPHERICAL
Tc S
7011.0800000 0.0000090 -0.0000030 -0.0000060 -0.0000110 -0.0000160
1046.1000000 0.0000670 -0.0000220 -0.0000540 -0.0000760 -0.0001130
230.4930000 0.0002740 -0.0000930 -0.0001390 -0.0003310 -0.0005110
33.3218000 0.0082370 -0.0024160 -0.0077180 -0.0077450 -0.0109830
20.8105000 -0.0606330 0.0183200 0.0477700 0.0590240 0.0864930
12.9975000 0.1778160 -0.0560010 -0.1303120 -0.1882670 -0.2861790
4.8305100 -0.4220620 0.1511880 0.3691480 0.5902840 1.0012380
3.0155200 -0.2693360 0.0755970 0.0873940 0.3330380 0.7225520
1.3706200 0.5218430 -0.2027390 -0.3819580 -2.0874360 -7.6503270
0.7358360 0.6380050 -0.3248550 -1.4316690 -0.6503990 10.7993970
0.3788160 0.2160910 -0.1823170 1.1436500 3.7087420 -5.5917980
0.1335490 0.0112120 0.3372970 1.5516400 -2.6700620 -0.4226910
0.0601560 -0.0003020 0.6378330 -1.0701580 0.0200220 2.7545010
Tc S
0.0269230 1.0000000
Tc P
165.0311000 0.0000940 -0.0000310 -0.0000510 -0.0000970 -0.0002000
10.7957000 0.0509640 -0.0155010 -0.0254430 -0.0448590 -0.0617730
6.7484100 -0.1500490 0.0475240 0.0778710 0.1386420 0.1884450
3.4824900 -0.1153530 0.0326450 0.0573030 0.1301660 0.4209310
1.9185300 0.2970100 -0.1022890 -0.1772360 -0.4343680 -1.6231020
1.0018800 0.4901870 -0.1840740 -0.3257380 -0.7982230 -0.2356560
0.5221550 0.3265400 -0.1346980 -0.1883490 0.5413080 2.8630840
0.2608820 0.0873840 0.1036920 0.3694040 1.2254840 -2.0324030
0.1212740 0.0060650 0.4224280 0.6276010 -0.5919300 -0.4381220
0.0554020 0.0011260 0.4828080 0.2078840 -0.5926290 0.9624810
Tc P
0.0248480 1.0000000
Tc D
71.1813000 0.0001750 -0.0001940 0.0003950 -0.0002340
19.5319000 0.0017220 -0.0017430 0.0025090 -0.0055190
7.2374300 -0.0138320 0.0144030 -0.0230280 0.0446410
2.6113400 0.0740660 -0.0844590 0.1928110 -0.3882320
1.4773400 0.2185740 -0.2669030 0.5425200 -0.8042540
0.7880050 0.3134600 -0.3360340 0.1303490 1.1596620
0.4049350 0.3079090 -0.0315050 -0.7811880 0.5374260
0.2003640 0.2213540 0.3870680 -0.3613460 -1.3024870
0.0949110 0.1051100 0.4744620 0.5512450 0.1537280
Tc D
0.0419450 1.0000000
Tc F
2.5389000 1.0000000
Tc F
0.8280000 1.0000000
Tc F
0.2700000 1.0000000
Tc G
1.4683000 1.0000000
Tc G
0.4823000 1.0000000
Tc H
0.9932000 1.0000000
end
basis "Ru_cc-pVQZ-PP" SPHERICAL
Ru S
7269.8900000 0.0000110 -0.0000040 -0.0000070 -0.0000120 -0.0000160
1087.8400000 0.0000780 -0.0000250 -0.0000650 -0.0000840 -0.0001810
241.7870000 0.0003110 -0.0001060 -0.0001740 -0.0003620 -0.0003320
35.4525000 0.0087340 -0.0024970 -0.0083680 -0.0076580 -0.0254290
22.1415000 -0.0636040 0.0188420 0.0517850 0.0584390 0.1443970
13.8292000 0.1857150 -0.0575810 -0.1417710 -0.1862370 -0.3836440
5.1321300 -0.4544900 0.1604580 0.4144270 0.5749660 1.3902860
3.1705900 -0.2563420 0.0691260 0.0784730 0.4015520 0.1271540
1.4948700 0.5330450 -0.2039790 -0.4446880 -2.1997860 -6.8551520
0.8005300 0.6399720 -0.3204980 -1.4550350 -0.4355220 9.6961050
0.4116380 0.2152730 -0.1746560 1.2722320 3.4276070 -4.7399940
0.1424170 0.0112610 0.3326960 1.4072450 -2.4454790 -0.9214660
0.0635630 -0.0000950 0.6303210 -0.9996440 -0.1499430 3.0543570
Ru S
0.0282960 1.0000000
Ru P
174.3070000 0.0001030 -0.0000330 -0.0000610 0.0001120 -0.0002500
11.5040000 0.0539940 -0.0157130 -0.0287850 0.0492620 -0.0629920
7.1917600 -0.1610120 0.0487720 0.0893050 -0.1538200 0.1916210
3.5749800 -0.1290380 0.0351930 0.0707170 -0.1731520 0.6528290
2.1307800 0.3147630 -0.1032230 -0.2047470 0.5309750 -2.1533740
1.0892200 0.5041410 -0.1811150 -0.3715110 0.8176260 0.4094420
0.5586370 0.3252710 -0.1243880 -0.1436350 -0.7867320 2.4570950
0.2704770 0.0787020 0.1120280 0.4622210 -1.0474860 -2.2868480
0.1238960 0.0037630 0.4225110 0.5855810 0.7549080 0.0777690
0.0558230 0.0012860 0.4772310 0.1507490 0.4632510 0.7656040
Ru P
0.0248420 1.0000000
Ru D
75.3751000 0.0001800 -0.0002030 -0.0003550 -0.0001820
19.8901000 0.0020840 -0.0020860 -0.0031930 -0.0072830
7.8792400 -0.0186710 0.0194280 0.0319560 0.0616630
2.9083400 0.0780540 -0.0871060 -0.1855990 -0.4441680
1.6388300 0.2263280 -0.2864130 -0.5831850 -0.7998390
0.8757300 0.3171000 -0.3319080 -0.0727660 1.3061620
0.4504830 0.3050360 -0.0021210 0.7987070 0.3470880
0.2227700 0.2151500 0.4023550 0.3016360 -1.2223020
0.1053420 0.0997580 0.4543320 -0.5409680 0.1744000
Ru D
0.0464550 1.0000000
Ru F
2.8980000 1.0000000
Ru F
0.9588000 1.0000000
Ru F
0.3172000 1.0000000
Ru G
1.7100000 1.0000000
Ru G
0.5778000 1.0000000
Ru H
1.1646000 1.0000000
end
basis "Rh_cc-pVQZ-PP" SPHERICAL
Rh S
7374.2200000 0.0000130 -0.0000040 -0.0000090 -0.0000140 -0.0000200
1114.7200000 0.0000920 -0.0000290 -0.0000760 -0.0000950 -0.0002080
249.9380000 0.0003570 -0.0001190 -0.0002050 -0.0003820 -0.0003950
37.5315000 0.0091740 -0.0025760 -0.0086430 -0.0080940 -0.0264950
23.4385000 -0.0666920 0.0194110 0.0537070 0.0598120 0.1507880
14.6379000 0.1956740 -0.0596780 -0.1483390 -0.1876680 -0.4024970
5.5542100 -0.4574820 0.1589680 0.4122880 0.5255080 1.3689580
3.4224200 -0.2746970 0.0738260 0.1007430 0.4667230 0.2373890
1.6492800 0.5224540 -0.1968910 -0.4427320 -2.0232050 -6.6015610
0.8832260 0.6524920 -0.3141660 -1.4323570 -0.6914780 8.6166140
0.4519700 0.2257080 -0.1768790 1.2199820 3.3320100 -3.5310110
0.1530060 0.0117950 0.3157110 1.3428560 -1.9922090 -1.7537080
0.0678490 -0.0001350 0.6247220 -0.8361540 -0.6067250 3.5259850
Rh S
0.0299320 1.0000000
Rh P
186.8620000 0.0001090 -0.0000350 -0.0000680 0.0001220 0.0002540
12.3059000 0.0560310 -0.0167420 -0.0314700 0.0521280 0.0713490
7.6935800 -0.1675940 0.0520850 0.0979240 -0.1624920 -0.2177380
3.7795600 -0.1363730 0.0385720 0.0812320 -0.2125080 -0.7639570
2.3232600 0.3251810 -0.1095340 -0.2287880 0.6239090 2.4866360
1.1847300 0.5055390 -0.1882860 -0.4007930 0.7831600 -0.8314040
0.6092370 0.3232040 -0.1245600 -0.1097740 -0.8575390 -2.1695430
0.2968270 0.0788210 0.1171100 0.4791740 -0.9666410 2.2490950
0.1372710 0.0040650 0.4230670 0.5581190 0.7421150 -0.1275420
0.0621260 0.0012500 0.4736850 0.1517420 0.4634940 -0.7284670
Rh P
0.0276060 1.0000000
Rh D
80.6204000 0.0002370 -0.0002760 -0.0004280 -0.0002410
22.1259000 0.0022370 -0.0023470 -0.0036360 -0.0084470
7.9583400 -0.0176500 0.0190780 0.0308490 0.0698380
3.1956900 0.0788370 -0.0936260 -0.1829010 -0.5173290
1.8113700 0.2317500 -0.3085340 -0.6144640 -0.7709280
0.9713830 0.3192230 -0.3262390 -0.0158290 1.4511960
0.5017970 0.3020620 0.0310980 0.8110440 0.1698730
0.2490680 0.2104350 0.4099490 0.2541130 -1.1898870
0.1179700 0.0966100 0.4368930 -0.5519210 0.2468430
Rh D
0.0519500 1.0000000
Rh F
3.3131000 1.0000000
Rh F
1.1058000 1.0000000
Rh F
0.3691000 1.0000000
Rh G
1.9565000 1.0000000
Rh G
0.6740000 1.0000000
Rh H
1.3436000 1.0000000
end
basis "Pd_cc-pVQZ-PP" SPHERICAL
Pd S
7844.8900000 0.0000150 -0.0000050 -0.0000100 0.0000020 -0.0000150
1169.5300000 0.0001070 -0.0000330 -0.0000840 0.0000150 -0.0001090
259.6440000 0.0004120 -0.0001350 -0.0002300 0.0000580 -0.0004080
39.2211000 0.0098640 -0.0027160 -0.0090740 0.0012900 -0.0090780
24.4934000 -0.0719220 0.0205170 0.0563390 -0.0092020 0.0648030
15.2969000 0.2128330 -0.0636890 -0.1563130 0.0283700 -0.1999130
6.0389600 -0.4542200 0.1551180 0.3943670 -0.0690030 0.4866890
3.7622800 -0.2996210 0.0800520 0.1184910 -0.0717590 0.5061480
1.8071000 0.5046120 -0.1865700 -0.3911140 0.2549580 -1.8058520
0.9743050 0.6622770 -0.3054990 -1.3967980 0.1451930 -1.0058890
0.4972030 0.2406810 -0.1813090 1.1011240 -0.4647570 3.2670160
0.1620200 0.0126460 0.3039740 1.3128540 0.2244370 -1.5764190
0.0714600 -0.0004720 0.6177640 -0.6576300 0.1291750 -0.9382990
Pd S
0.0313100 1.0000000
Pd P
98.8243000 0.0003180 -0.0000510 -0.0001660 0.0004190 0.0000090
27.9859000 -0.0046710 0.0006780 0.0022660 -0.0058840 -0.0013240
17.4873000 0.0292410 -0.0066790 -0.0161180 0.0317000 0.0372040
6.7863800 -0.1992820 0.0544150 0.1219530 -0.2240400 -0.3882460
1.9878800 0.4101390 -0.1382020 -0.3403790 0.8656960 2.6384130
1.0657300 0.4471440 -0.1410000 -0.3281810 0.3452800 -2.7457290
0.5838290 0.2362210 -0.1010710 -0.0330520 -0.9931720 -0.6384020
0.3146360 0.0624690 0.1265930 0.5487950 -0.6775520 1.9045610
0.1357370 0.0060750 0.4211200 0.5332220 0.7731840 -0.1954810
0.0602770 -0.0000850 0.4722370 0.0994340 0.3765310 -0.6798620
Pd P
0.0265400 1.0000000
Pd D
78.3406000 0.0003190 -0.0003900 -0.0005710 -0.0004130
21.0235000 0.0031690 -0.0033600 -0.0049650 -0.0116470
7.5187300 -0.0301280 0.0334560 0.0523140 0.1255530
3.6893300 0.0820580 -0.0998880 -0.1757260 -0.5684920
2.0193400 0.2405330 -0.3344540 -0.6558300 -0.7972550
1.0717600 0.3254140 -0.3267360 0.0297190 1.5702270
0.5516620 0.3009480 0.0663700 0.8321610 0.0164980
0.2739330 0.2050090 0.4205140 0.1960240 -1.1631360
0.1301110 0.0921770 0.4170070 -0.5651970 0.3227120
Pd D
0.0574730 1.0000000
Pd F
3.7196000 1.0000000
Pd F
1.2537000 1.0000000
Pd F
0.4226000 1.0000000
Pd G
2.2230000 1.0000000
Pd G
0.7801000 1.0000000
Pd H
1.5307000 1.0000000
end
basis "Ag_cc-pVQZ-PP" SPHERICAL
Ag S
8123.1400000 0.0000150 -0.0000050 -0.0000090 -0.0000160 -0.0000260
1213.3500000 0.0001100 -0.0000320 -0.0000750 -0.0001110 -0.0001440
268.3390000 0.0004200 -0.0001350 -0.0002150 -0.0004430 -0.0008240
37.7949000 0.0131810 -0.0033140 -0.0098780 -0.0111380 -0.0083010
23.5569000 -0.1045750 0.0279050 0.0689300 0.0911750 0.1039930
14.6887000 0.3282440 -0.0929070 -0.2095320 -0.3069920 -0.4235890
6.8550100 -0.5360540 0.1697180 0.4003210 0.5628120 0.8799960
4.1501000 -0.3312650 0.0874880 0.1121400 0.5281440 1.1771790
1.9670800 0.5220930 -0.1802730 -0.3203310 -1.6646220 -6.5454940
1.0555800 0.6769540 -0.2987180 -1.2009440 -1.2981790 6.9751850
0.5356910 0.2298530 -0.1766820 0.7920340 3.2811190 -1.6693400
0.1714340 0.0099980 0.2949860 1.3257180 -1.1821200 -2.9472570
0.0751230 0.0000040 0.6098960 -0.3968510 -1.2688480 4.1809470
Ag S
0.0327140 1.0000000
Ag P
99.5339000 0.0002930 -0.0000460 -0.0001390 -0.0003560 -0.0000650
24.3926000 -0.0086430 0.0014650 0.0039750 0.0094120 -0.0044780
15.2691000 0.0626310 -0.0143630 -0.0321780 -0.0644850 0.0834410
7.3895000 -0.2546790 0.0661260 0.1419020 0.2789050 -0.4753380
2.1891400 0.4153370 -0.1305340 -0.3013970 -0.8354180 2.5592720
1.1641300 0.4712950 -0.1506930 -0.3496070 -0.4395730 -2.4904940
0.6136600 0.2399810 -0.0888000 0.0078870 1.1479170 -0.6965260
0.3066080 0.0459130 0.1440160 0.5448030 0.5663380 1.9699180
0.1363460 0.0026410 0.4270630 0.5057240 -0.8183880 -0.4364670
0.0609370 0.0004260 0.4565880 0.0982270 -0.3034240 -0.5794010
Ag P
0.0269680 1.0000000
Ag D
94.2866000 0.0002750 -0.0003860 -0.0004640 -0.0002070
26.0504000 0.0024600 -0.0030490 -0.0043970 -0.0112610
8.5332100 -0.0240320 0.0312650 0.0475130 0.1297190
4.1393000 0.0638430 -0.0929530 -0.1523550 -0.6288980
2.3676000 0.2247680 -0.3825950 -0.7265610 -0.8758070
1.2934300 0.3195440 -0.3670700 0.0858510 1.8842660
0.6854690 0.3060530 0.1100820 0.9312950 -0.2016960
0.3511500 0.2131570 0.4598890 0.0992390 -1.2470160
0.1722770 0.0957390 0.3715490 -0.6326340 0.5101280
Ag D
0.0788950 1.0000000
Ag F
4.1942000 1.0000000
Ag F
1.4253000 1.0000000
Ag F
0.4844000 1.0000000
Ag G
2.5305000 1.0000000
Ag G
0.9067000 1.0000000
Ag H
1.7423000 1.0000000
end
basis "Cd_cc-pVQZ-PP" SPHERICAL
Cd S
8793.0000000 0.0000180 -0.0000060 0.0000140 0.0000220 -0.0000250
1304.3500000 0.0001320 -0.0000390 0.0001180 0.0001240 -0.0005180
286.9300000 0.0005050 -0.0001620 0.0003700 0.0007350 0.0001440
40.9458000 0.0135020 -0.0035000 0.0129780 0.0049080 -0.1004100
25.4342000 -0.1022910 0.0277310 -0.0880930 -0.0671910 0.5137630
15.8264000 0.3144790 -0.0900690 0.2653300 0.2753480 -1.2429870
7.0915300 -0.5633230 0.1821160 -0.5610540 -0.5469830 3.4112760
4.4135500 -0.2766280 0.0677900 -0.1382420 -0.7971070 -2.1883730
1.9778500 0.5888700 -0.2051570 0.7673490 3.3339810 -6.1974000
1.0595900 0.6409640 -0.3064560 1.3726410 -1.1322300 11.4249990
0.5428770 0.1862320 -0.1475430 -1.6006730 -2.6764780 -7.5722620
0.1790010 0.0058780 0.3470450 -1.0887970 3.0276260 2.0448040
0.0775800 -0.0011090 0.6136400 1.0119630 -0.9754520 0.4634670
Cd S
0.0336320 1.0000000
Cd P
120.1895000 0.0002880 -0.0000460 -0.0001300 -0.0003210 -0.0003640
27.9530000 -0.0060500 0.0008440 0.0025440 0.0066800 0.0052480
17.5012000 0.0453130 -0.0098170 -0.0212710 -0.0465340 0.0417290
7.8216000 -0.2309620 0.0582890 0.1174690 0.2512720 -0.4067060
2.3231500 0.4229230 -0.1301770 -0.2756440 -0.8207010 2.4451880
1.2310900 0.4720020 -0.1415740 -0.3062620 -0.4365830 -2.3362140
0.6486230 0.2302990 -0.0857170 -0.0323190 1.0883990 -0.8066910
0.3251940 0.0414230 0.1398650 0.5011630 0.6322200 1.9782120
0.1425240 0.0024440 0.4210830 0.5490480 -0.8039930 -0.3944950
0.0630880 0.0003630 0.4603340 0.1145660 -0.3005600 -0.5958600
Cd P
0.0276800 1.0000000
Cd D
105.3300000 0.0002970 -0.0004580 -0.0004410 0.0001290
29.3090000 0.0025980 -0.0035730 -0.0049140 0.0120660
9.5323900 -0.0221920 0.0319050 0.0469010 -0.1289060
4.7796100 0.0592660 -0.0955770 -0.1432230 0.5781290
2.6613300 0.2292930 -0.4517700 -0.7734170 0.9086400
1.4457400 0.3280280 -0.3712080 0.2242430 -1.9362210
0.7683300 0.3078190 0.2107970 0.9456240 0.2848470
0.3985390 0.2047850 0.4842170 -0.0343390 1.3005940
0.1999000 0.0855270 0.3019970 -0.6751870 -0.6077290
Cd D
0.0942680 1.0000000
Cd F
4.7663000 1.0000000
Cd F
1.6224000 1.0000000
Cd F
0.5523000 1.0000000
Cd G
2.8616000 1.0000000
Cd G
1.0371000 1.0000000
Cd H
1.9783000 1.0000000
end
basis "In_cc-pVQZ-PP" SPHERICAL
In S
8931.8400000 0.0000190 -0.0000070
1352.2200000 0.0001310 -0.0000440
303.3930000 0.0004780 -0.0001780
45.1229000 0.0117080 -0.0032870
28.1822000 -0.0873300 0.0262960
17.6048000 0.2595770 -0.0836470
6.9405800 -0.6284710 0.2330430
4.3337700 -0.1587180 0.0306310
1.9868400 0.6744040 -0.2707260
1.0430600 0.6065590 -0.3673450
In S
0.5292520 1.0000000
In S
0.2190990 1.0000000
In S
0.0980430 1.0000000
In S
0.0431440 1.0000000
In P
129.2330000 0.0002790 -0.0000360
29.6284000 -0.0061710 0.0006980
18.5211000 0.0469120 -0.0088060
8.2853600 -0.2399040 0.0529800
2.4993900 0.4298110 -0.1153050
1.3221600 0.4861010 -0.1233450
0.6887070 0.2220370 -0.0806820
In P
0.3340160 1.0000000
In P
0.1425610 1.0000000
In P
0.0614610 1.0000000
In P
0.0264010 1.0000000
In D
295.4920000 0.0000410
89.4368000 0.0003470
31.9940000 0.0022300
12.3422000 -0.0147000
5.5903300 0.0257070
3.4772900 0.1634450
2.0284500 0.2873660
1.1472200 0.3176730
0.6305350 0.2485850
In D
0.3346090 1.0000000
In D
0.1684080 1.0000000
In D
0.0692000 1.0000000
In F
0.3921000 1.0000000
In F
0.1560000 1.0000000
In G
0.3419000 1.0000000
end
basis "Sn_cc-pVQZ-PP" SPHERICAL
Sn S
11606.9000000 0.0000290 -0.0000110
1754.8000000 0.0002060 -0.0000800
397.1780000 0.0008070 -0.0003300
90.2990000 0.0024710 -0.0008620
31.4890000 -0.0400250 0.0135950
19.6685000 0.1631520 -0.0591970
7.0675900 -0.5569830 0.2389570
4.4149000 -0.1699320 0.0283770
2.1635600 0.6510280 -0.2901640
1.1428000 0.6316850 -0.4238590
Sn S
0.5795400 1.0000000
Sn S
0.2607870 1.0000000
Sn S
0.1188950 1.0000000
Sn S
0.0531420 1.0000000
Sn P
195.4950000 0.0002580 -0.0000730
18.2563000 0.0443410 -0.0126360
11.4094000 -0.1091420 0.0337390
6.9056700 -0.1386060 0.0332420
2.9820600 0.3437430 -0.1107500
1.6084300 0.5182710 -0.1631790
0.8317670 0.2787060 -0.1074610
Sn P
0.3937310 1.0000000
Sn P
0.1818010 1.0000000
Sn P
0.0818500 1.0000000
Sn P
0.0359930 1.0000000
Sn D
308.5020000 0.0000530
93.6846000 0.0004410
34.2925000 0.0025780
13.7172000 -0.0126510
6.4494700 0.0267690
3.8827200 0.1591330
2.2913500 0.2867000
1.3112700 0.3230030
0.7302100 0.2475480
Sn D
0.3944110 1.0000000
Sn D
0.2031800 1.0000000
Sn D
0.0866000 1.0000000
Sn F
0.4315000 1.0000000
Sn F
0.1772000 1.0000000
Sn G
0.3774000 1.0000000
end
basis "Sb_cc-pVQZ-PP" SPHERICAL
Sb S
12338.8000000 0.0000380 -0.0000160
1854.7000000 0.0002780 -0.0001160
418.4430000 0.0010970 -0.0004800
99.3430000 0.0028230 -0.0010850
28.5958000 -0.0606100 0.0218040
17.8648000 0.2803340 -0.1080070
8.4571400 -0.5477250 0.2436460
5.2841200 -0.3029640 0.0936930
2.3201200 0.6807890 -0.3259720
1.2105100 0.6523790 -0.4822490
Sb S
0.5704940 1.0000000
Sb S
0.3039500 1.0000000
Sb S
0.1393180 1.0000000
Sb S
0.0631980 1.0000000
Sb P
162.8930000 0.0003750 -0.0000930
30.3996000 -0.0047980 0.0004970
19.0004000 0.0547310 -0.0137080
9.3225600 -0.2552840 0.0753300
3.0166800 0.3453770 -0.1337400
1.8621900 0.4048330 -0.1182270
1.1033100 0.3259220 -0.1708200
Sb P
0.5872790 1.0000000
Sb P
0.2512180 1.0000000
Sb P
0.1118480 1.0000000
Sb P
0.0485120 1.0000000
Sb D
316.7670000 0.0000660
95.5893000 0.0005560
35.1117000 0.0030840
12.7381000 -0.0166890
7.9547500 0.0189370
4.4214700 0.1483900
2.6028200 0.2920600
1.4822400 0.3384820
0.8218580 0.2514990
Sb D
0.4420520 1.0000000
Sb D
0.2273480 1.0000000
Sb D
0.1008000 1.0000000
Sb F
0.4849000 1.0000000
Sb F
0.2049000 1.0000000
Sb G
0.4234000 1.0000000
end
basis "Te_cc-pVQZ-PP" SPHERICAL
Te S
15746.3000000 0.0000540 0.0000250
2369.2500000 0.0003980 0.0001860
535.8600000 0.0016620 0.0007850
141.8850000 0.0036360 0.0016870
27.8197000 -0.0584270 -0.0231880
17.3879000 0.3665200 0.1576380
10.8656000 -0.3975890 -0.1992000
6.5688500 -0.5191750 -0.1972300
2.4013900 0.6876520 0.3695570
1.2805500 0.6369910 0.5045090
Te S
0.5900670 1.0000000
Te S
0.3524580 1.0000000
Te S
0.1618080 1.0000000
Te S
0.0731870 1.0000000
Te P
750.2220000 0.0000520 -0.0000160
163.9610000 0.0004100 -0.0001520
16.9227000 0.0833870 -0.0272310
10.5755000 -0.2682120 0.0930200
5.7046200 -0.0229320 -0.0069840
2.9802200 0.4955480 -0.1766730
1.5197000 0.5145220 -0.2338780
Te P
0.7560490 1.0000000
Te P
0.3279680 1.0000000
Te P
0.1405850 1.0000000
Te P
0.0580960 1.0000000
Te D
325.8080000 0.0000820
98.4206000 0.0006950
36.4648000 0.0036810
12.6406000 -0.0179040
7.8939800 0.0335260
4.3658100 0.1871400
2.5251400 0.3230120
1.4321000 0.3336830
0.7941060 0.2130980
Te D
0.4286680 1.0000000
Te D
0.2355650 1.0000000
Te D
0.1156000 1.0000000
Te F
0.5184000 1.0000000
Te F
0.2135000 1.0000000
Te G
0.4294000 1.0000000
end
basis "I_cc-pVQZ-PP" SPHERICAL
I S
1.690000E+04 4.000000E-05 1.900000E-05
2.541390E+03 2.940000E-04 1.420000E-04
5.744130E+02 1.214000E-03 5.920000E-04
1.509450E+02 2.596000E-03 1.243000E-03
2.916310E+01 -5.362300E-02 -2.272100E-02
1.821960E+01 3.439170E-01 1.577080E-01
1.133650E+01 -3.674270E-01 -2.000920E-01
6.924080E+00 -5.389040E-01 -2.161520E-01
2.509810E+00 7.095670E-01 4.134390E-01
1.351130E+00 6.280610E-01 5.345850E-01
I S
6.163790E-01 1.0000000
I S
3.834550E-01 1.0000000
I S
1.800560E-01 1.0000000
I S
8.232700E-02 1.0000000
I P
6.491590E+02 9.500000E-05 -3.200000E-05
1.480870E+02 6.290000E-04 -2.530000E-04
2.010180E+01 4.532400E-02 -1.609800E-02
1.044660E+01 -2.302310E-01 8.991000E-02
6.358830E+00 -4.960000E-03 -1.565500E-02
3.048460E+00 5.139270E-01 -2.077830E-01
1.559500E+00 5.060930E-01 -2.480810E-01
I P
7.689110E-01 1.0000000
I P
3.548140E-01 1.0000000
I P
1.547660E-01 1.0000000
I P
6.469900E-02 1.0000000
I D
5.854450E+02 2.500000E-05
1.774680E+02 2.310000E-04
6.921930E+01 1.173000E-03
2.863920E+01 5.584000E-03
1.271530E+01 -2.383000E-02
5.479270E+00 1.168140E-01
3.354930E+00 2.727310E-01
1.984230E+00 3.401740E-01
1.152540E+00 2.686990E-01
I D
6.510170E-01 1.0000000
I D
3.474450E-01 1.0000000
I D
1.547000E-01 1.0000000
I F
5.865000E-01 1.0000000
I F
2.494000E-01 1.0000000
I G
4.730000E-01 1.0000000
end
basis "Xe_cc-pVQZ-PP" SPHERICAL
Xe S
18774.3000000 0.0000680 0.0000360
2824.8100000 0.0005010 0.0002620
640.0880000 0.0020970 0.0011090
172.6160000 0.0044930 0.0023480
29.5169000 -0.0471510 -0.0187980
18.4448000 0.3740330 0.1713890
11.5238000 -0.5128260 -0.2682230
6.6189000 -0.4786240 -0.1960550
2.9955200 0.5964710 0.3356460
1.6493700 0.7153980 0.5968280
Xe S
0.8606790 1.0000000
Xe S
0.4422460 1.0000000
Xe S
0.2081820 1.0000000
Xe S
0.0948280 1.0000000
Xe P
613.3310000 0.0001380 -0.0000490
141.7100000 0.0008530 -0.0003610
20.3106000 0.0550240 -0.0203090
11.0331000 -0.2529880 0.1029380
6.8951300 0.0097460 -0.0230910
3.2416600 0.5267970 -0.2231260
1.6653500 0.5018320 -0.2618480
Xe P
0.8197860 1.0000000
Xe P
0.3873040 1.0000000
Xe P
0.1715660 1.0000000
Xe P
0.0726410 1.0000000
Xe D
627.6840000 0.0000320
190.6130000 0.0002980
74.3150000 0.0015410
31.4406000 0.0064870
14.5656000 -0.0148640
6.1354600 0.1259400
3.6167000 0.2988020
2.0846500 0.3522620
1.1951800 0.2484710
Xe D
0.6818480 1.0000000
Xe D
0.3807270 1.0000000
Xe D
0.1676000 1.0000000
Xe F
0.6619000 1.0000000
Xe F
0.2979000 1.0000000
Xe G
0.5278000 1.0000000
end
basis "Hf_cc-pVQZ-PP" SPHERICAL
Hf S
72.4389000 0.0011630 -0.0002440 0.0012180 0.0016570 -0.0189520
45.2162000 -0.0114520 0.0027980 -0.0046350 -0.0059790 0.1126140
28.2220000 0.0739620 -0.0202250 -0.0055870 -0.0118030 -0.3791580
17.6385000 -0.3243560 0.0943500 0.0992940 0.1606530 0.9695960
11.0226000 0.7373860 -0.2219970 -0.2810020 -0.4541850 -1.8053410
6.8849000 -0.4920420 0.1514670 0.1448310 0.2557780 1.7993640
3.5401300 -0.5503310 0.1831980 0.4847140 0.7460350 -1.2136050
1.9114300 0.0068040 -0.0037340 -0.2888910 -0.2399350 4.3487530
1.1108400 0.5487620 -0.2019920 0.0737130 -0.8580200 -10.5038250
0.6210720 0.5890330 -0.3343960 -1.6459660 -2.5354000 9.8551680
0.3317360 0.2060050 -0.1997340 0.9783500 4.9533640 -2.5265540
0.1185800 0.0088010 0.3916460 1.9238700 -2.7189210 -3.6117060
0.0548520 -0.0030800 0.6450710 -1.2965760 -0.3507780 5.3189020
Hf S
0.0251920 1.0000000
Hf P
27.5515000 0.0043130 -0.0010340 -0.0014480 -0.0032460 0.0093880
17.2296000 -0.0366020 0.0094990 0.0136000 0.0272840 -0.0585180
10.7808000 0.1160700 -0.0314490 -0.0454180 -0.0875310 0.1606140
4.8379500 -0.2926280 0.0827700 0.1200980 0.2316860 -0.4095390
1.1914000 0.4420380 -0.1400300 -0.2032580 -0.4719300 1.5183920
0.6007080 0.4780660 -0.1925740 -0.2941450 -0.8206520 -0.4586730
0.3074110 0.2122140 -0.0865620 -0.1276190 1.1440980 -2.6576990
0.1562270 0.0327530 0.2069060 0.5058440 0.9145160 3.0602870
0.0760330 0.0048070 0.4684290 0.5783360 -0.9777530 -0.6219400
0.0373420 -0.0002130 0.3988560 0.1178420 -0.3066250 -0.6289150
Hf P
0.0181300 1.0000000
Hf D
47.2322000 0.0000170 0.0000070 -0.0000330 0.0006970
13.1047000 -0.0008770 0.0005750 -0.0003780 -0.0110350
7.5050100 0.0155100 -0.0165460 0.0220450 0.0668960
4.5180600 -0.0573800 0.0660740 -0.0947120 -0.1839770
1.2669600 0.1453560 -0.1879000 0.3497240 0.8013200
0.6271160 0.2843090 -0.3975450 0.6024320 0.2430220
0.3015600 0.3476220 -0.2773590 -0.5248690 -1.8839990
0.1411600 0.3054930 0.3362230 -0.7984990 1.6425780
0.0642070 0.1632340 0.5471920 0.6042640 -0.0995440
Hf D
0.0277910 1.0000000
Hf F
0.8141000 1.0000000
Hf F
0.2964000 1.0000000
Hf F
0.1079000 1.0000000
Hf G
0.7047000 1.0000000
Hf G
0.2226000 1.0000000
Hf H
0.4282000 1.0000000
end
basis "Ta_cc-pVQZ-PP" SPHERICAL
Ta S
73.7813000 0.0010840 -0.0002130 0.0009880 0.0009140 -0.0137090
46.0585000 -0.0106880 0.0025590 -0.0033780 -0.0018790 0.0819450
28.7729000 0.0702380 -0.0193980 -0.0096380 -0.0242770 -0.2819230
17.9697000 -0.3188000 0.0949430 0.1133850 0.1948080 0.7594780
11.2263000 0.7504170 -0.2327050 -0.3230420 -0.5400090 -1.4786470
7.0033200 -0.5237200 0.1669980 0.1973730 0.3650020 1.4265190
3.6334100 -0.5605690 0.1927810 0.4721130 0.7127130 -0.5641730
1.9104700 0.0417880 -0.0150810 -0.2411030 -0.1537290 3.4165950
1.1325100 0.5891840 -0.2349860 -0.1267900 -1.5167170 -10.1513490
0.6371150 0.5664000 -0.3487000 -1.5906280 -1.5267620 10.4775230
0.3430120 0.1788110 -0.1647020 1.1589900 4.5523910 -3.1726800
0.1304260 0.0069420 0.4033670 1.7377590 -2.7308240 -3.3629210
0.0597240 -0.0034680 0.6386680 -1.1917780 -0.4295940 5.1320540
Ta S
0.0272230 1.0000000
Ta P
27.9136000 0.0040610 -0.0009880 -0.0014500 -0.0034200 0.0077180
17.4530000 -0.0358630 0.0096120 0.0143690 0.0290570 -0.0556400
10.9180000 0.1199340 -0.0338360 -0.0509460 -0.0975450 0.1747500
5.0300800 -0.3036450 0.0898790 0.1359460 0.2603850 -0.4767370
1.2717500 0.4445670 -0.1496740 -0.2282980 -0.5643600 1.9284790
0.6519410 0.4750100 -0.2007630 -0.3233980 -0.7742520 -1.1687440
0.3393560 0.2119180 -0.0819650 -0.1091860 1.2323600 -2.2422620
0.1775360 0.0361900 0.2001060 0.5313070 0.7955210 3.0810600
0.0863880 0.0054550 0.4661240 0.5690130 -0.9257990 -0.7866630
0.0416460 -0.0001940 0.4100630 0.1056730 -0.3360500 -0.5436600
Ta P
0.0197310 1.0000000
Ta D
47.2399000 0.0000260 0.0000050 -0.0000610 0.0006040
13.1212000 -0.0014810 0.0010590 -0.0004510 -0.0113380
7.9410300 0.0178090 -0.0188100 0.0240590 0.0659210
4.5789100 -0.0690840 0.0800010 -0.1166800 -0.2133010
1.3728600 0.1596480 -0.2138050 0.4375110 1.0202930
0.7006000 0.2981540 -0.4252560 0.5807630 -0.1151460
0.3472210 0.3480990 -0.2277030 -0.6903200 -1.7382210
0.1669860 0.2867490 0.3960240 -0.6825310 1.7498200
0.0775680 0.1438900 0.5188780 0.6453860 -0.2073400
Ta D
0.0340580 1.0000000
Ta F
0.9634000 1.0000000
Ta F
0.3651000 1.0000000
Ta F
0.1384000 1.0000000
Ta G
0.8970000 1.0000000
Ta G
0.2862000 1.0000000
Ta H
0.5532000 1.0000000
end
basis "W_cc-pVQZ-PP" SPHERICAL
W S
77.1195000 0.0009710 -0.0001850 -0.0006030 -0.0000710 -0.0090760
48.1958000 -0.0094870 0.0022560 0.0013840 0.0034200 0.0545770
30.1187000 0.0630910 -0.0176440 0.0144160 -0.0385710 -0.1942180
18.7768000 -0.2947690 0.0896450 -0.1211050 0.2232260 0.5635980
11.7358000 0.7008950 -0.2227610 0.3338390 -0.5873970 -1.1452700
7.2788700 -0.4703580 0.1544930 -0.2077230 0.4160230 1.0220890
3.8670800 -0.5853380 0.2057680 -0.4467040 0.6715970 0.0759150
1.9127300 0.0318840 -0.0119820 0.1281090 -0.0045440 2.4385620
1.1804400 0.6455090 -0.2742450 0.4202140 -2.1351460 -9.0879040
0.6475100 0.5593650 -0.3627550 1.3598420 -0.4472160 10.2451000
0.3432030 0.1432700 -0.1249040 -1.2237640 4.0371680 -3.7254950
0.1412450 0.0040440 0.4138630 -1.5559960 -2.7972560 -2.9267180
0.0640210 -0.0035460 0.6326800 1.0824180 -0.4402180 4.8592420
W S
0.0289530 1.0000000
W P
29.7849000 0.0042390 -0.0010730 -0.0016220 -0.0039160 0.0053940
18.6260000 -0.0368190 0.0101370 0.0157240 0.0317850 -0.0480700
11.6544000 0.1206080 -0.0347900 -0.0545450 -0.1032130 0.1663880
5.3065700 -0.3068540 0.0928310 0.1466050 0.2769090 -0.4878230
1.3322000 0.4655600 -0.1624000 -0.2607220 -0.6727660 2.1901880
0.6793550 0.4774170 -0.2088740 -0.3620910 -0.6716600 -1.9515560
0.3475220 0.1982390 -0.0538850 -0.0073890 1.4911520 -1.2594270
0.1736150 0.0280040 0.2474960 0.6264040 0.4168600 2.8022120
0.0847170 0.0038430 0.4681480 0.4630080 -0.9480850 -1.1616660
0.0414500 -0.0002560 0.3682370 0.0634300 -0.2160280 -0.3249580
W P
0.0200010 1.0000000
W D
47.6003000 0.0000330 0.0000080 0.0000000 0.0005810
14.5420000 -0.0025530 0.0022640 -0.0032460 -0.0123990
9.0813200 0.0218860 -0.0243420 0.0353940 0.0712450
5.0997400 -0.0784400 0.0948420 -0.1435400 -0.2416100
1.4962900 0.1687640 -0.2450010 0.5278820 1.2819070
0.7689810 0.3145610 -0.4648380 0.5600390 -0.6743030
0.3842550 0.3535110 -0.1570150 -0.9431490 -1.3615990
0.1856380 0.2727040 0.4777850 -0.4525680 1.9042820
0.0862530 0.1226270 0.4723200 0.7364580 -0.5902650
W D
0.0375810 1.0000000
W F
1.1089000 1.0000000
W F
0.4332000 1.0000000
W F
0.1692000 1.0000000
W G
1.0815000 1.0000000
W G
0.3533000 1.0000000
W H
0.6834000 1.0000000
end
basis "Re_cc-pVQZ-PP" SPHERICAL
Re S
82.3602000 0.0006360 -0.0001250 -0.0004390 -0.0009080 -0.0021520
51.4686000 -0.0064370 0.0016030 0.0009780 0.0074070 0.0143330
32.1603000 0.0462420 -0.0136440 0.0120630 -0.0459360 -0.0679810
20.0660000 -0.2274960 0.0728800 -0.1013780 0.2203600 0.2773630
12.4622000 0.5498740 -0.1841680 0.2812560 -0.5556240 -0.6550320
7.5180000 -0.3203770 0.1126340 -0.1516170 0.3751760 0.3786980
4.1506800 -0.6378710 0.2319940 -0.4639690 0.7129580 1.0665680
1.9643400 0.0269990 -0.0147960 0.0623710 0.1590340 0.6140170
1.2270000 0.6930860 -0.3107090 0.6503050 -2.9451850 -7.8614560
0.6571530 0.5435260 -0.3716290 1.1453480 0.8920090 11.7297390
0.3387020 0.1155350 -0.0795990 -1.3314350 3.3695610 -6.9458570
0.1441200 0.0046460 0.4391580 -1.3425100 -3.1755850 0.0308980
0.0649710 0.0007070 0.6122060 1.0609040 0.1060080 3.0805360
Re S
0.0295140 1.0000000
Re P
32.4690000 0.0029450 -0.0006380 -0.0010490 -0.0030230 0.0013180
20.2970000 -0.0256880 0.0067070 0.0110530 0.0239340 -0.0252900
12.6941000 0.0857520 -0.0244150 -0.0402980 -0.0783600 0.1097100
5.2869700 -0.2824710 0.0864310 0.1433430 0.2752990 -0.4629510
1.4202400 0.4641420 -0.1669190 -0.2853640 -0.7659500 2.3397460
0.7343010 0.4730530 -0.2014050 -0.3650760 -0.5943630 -2.2266480
0.3810460 0.2020920 -0.0604410 -0.0032000 1.4982640 -1.1081910
0.1971460 0.0319370 0.2224410 0.6099320 0.3730740 2.6957210
0.0952250 0.0048080 0.4576740 0.4790080 -0.8983170 -0.9828420
0.0459080 -0.0002900 0.3927610 0.0693610 -0.2479210 -0.4244410
Re P
0.0217670 1.0000000
Re D
47.7382000 0.0000420 -0.0000470 -0.0000670 0.0009540
15.0360000 -0.0012520 0.0013030 0.0003250 -0.0145770
9.3875900 0.0144400 -0.0157960 0.0181980 0.0668650
5.1609800 -0.0676120 0.0766030 -0.1178440 -0.2302910
1.6027500 0.1717950 -0.2203650 0.5306130 1.2509670
0.8343150 0.3138640 -0.4468310 0.5052540 -0.5515880
0.4207260 0.3428700 -0.1480700 -0.7784010 -1.4396770
0.2047550 0.2655630 0.4277470 -0.5695280 1.7125070
0.0957060 0.1355580 0.4973000 0.6333480 -0.2654990
Re D
0.0419030 1.0000000
Re F
1.2327000 1.0000000
Re F
0.4897000 1.0000000
Re F
0.1945000 1.0000000
Re G
1.2222000 1.0000000
Re G
0.4133000 1.0000000
Re H
0.8087000 1.0000000
end
basis "Os_cc-pVQZ-PP" SPHERICAL
Os S
88.2006000 0.0006090 -0.0001370 -0.0001790 0.0013940 0.0119650
55.1180000 -0.0057630 0.0015220 -0.0003850 -0.0098010 -0.0648350
34.4482000 0.0399770 -0.0121600 0.0154440 0.0506940 0.1667400
21.5217000 -0.1928220 0.0632540 -0.1044350 -0.2173830 -0.2028200
13.4044000 0.4375150 -0.1499420 0.2649760 0.4993420 0.0740870
7.0802200 -0.2402670 0.0892650 -0.1403670 -0.3676680 -0.9957190
4.3353500 -0.6446130 0.2391400 -0.5192940 -0.6773930 3.8484290
2.6646000 0.0080600 -0.0095340 0.0234310 -0.3262780 -2.7108190
1.3201000 0.7119800 -0.3288700 0.8927930 3.7857020 -5.9258730
0.7030860 0.5543000 -0.3731540 1.0766050 -2.2376600 12.4114900
0.3585070 0.1138550 -0.0749070 -1.5497940 -2.6737740 -9.7779040
0.1567570 0.0044490 0.4235470 -1.1321140 3.4798650 3.1563620
0.0704870 0.0013710 0.6120600 1.0563670 -0.6550940 0.9797310
Os S
0.0318370 1.0000000
Os P
34.4538000 0.0026020 -0.0004860 -0.0009960 -0.0034350 -0.0014480
21.5352000 -0.0226770 0.0055470 0.0105380 0.0245630 -0.0135590
13.4667000 0.0765000 -0.0210020 -0.0390140 -0.0772030 0.0892570
5.4212400 -0.2805070 0.0840370 0.1558430 0.2984360 -0.4749820
1.5072000 0.4691690 -0.1672940 -0.3274530 -0.9059580 2.6052390
0.7852120 0.4726960 -0.1910410 -0.3897860 -0.4693980 -2.8769040
0.4101120 0.1998810 -0.0601410 0.0552590 1.6277740 -0.4307110
0.2131350 0.0328220 0.2088230 0.6453450 0.1275790 2.4141580
0.1007730 0.0045210 0.4505520 0.4392330 -0.8670940 -1.0494770
0.0475860 -0.0002090 0.4058320 0.0458690 -0.1952430 -0.3535840
Os P
0.0221800 1.0000000
Os D
46.1455000 0.0000690 -0.0001310 0.0002460 0.0009660
17.4458000 -0.0010520 0.0016440 -0.0027010 -0.0105910
10.8908000 0.0100340 -0.0126990 0.0198360 0.0462480
5.4010400 -0.0624020 0.0767760 -0.1263280 -0.2268280
1.7049400 0.1801220 -0.2526490 0.6377010 1.6025830
0.8973250 0.3211200 -0.4906830 0.4486600 -1.3450410
0.4561300 0.3405410 -0.0789280 -1.0127690 -0.7878900
0.2232570 0.2566720 0.4814540 -0.3275190 1.6682930
0.1048330 0.1277410 0.4524130 0.6835000 -0.5570430
Os D
0.0461230 1.0000000
Os F
1.3751000 1.0000000
Os F
0.5584000 1.0000000
Os F
0.2268000 1.0000000
Os G
1.3769000 1.0000000
Os G
0.4759000 1.0000000
Os H
0.9164000 1.0000000
end
basis "Ir_cc-pVQZ-PP" SPHERICAL
Ir S
99.3982000 0.0004580 -0.0001200 0.0002210 -0.0005110 -0.0132150
59.7348000 -0.0046060 0.0013160 -0.0001990 0.0015380 0.0783910
37.3064000 0.0316100 -0.0099630 -0.0113270 0.0130200 -0.2111880
23.3112000 -0.1428720 0.0478750 0.0794760 -0.1133550 0.2858610
13.4959000 0.3942810 -0.1385630 -0.2534940 0.3795890 -0.2379870
7.6049800 -0.2127580 0.0830830 0.1289840 -0.1479200 1.2800340
4.5313300 -0.6912870 0.2569740 0.5909610 -1.1631820 -4.3148610
2.3087100 0.0445860 -0.0292970 -0.0593750 0.1491150 5.6632220
1.3601100 0.7267130 -0.3396010 -1.0626430 4.0963770 1.5419410
0.7322980 0.5268050 -0.3604030 -0.9731780 -3.3812610 -10.3480140
0.3813520 0.1082530 -0.0562520 1.7188600 -1.6774500 9.5660340
0.1640300 0.0055800 0.4218680 0.9367500 3.1755010 -3.5876350
0.0737290 0.0013060 0.6036200 -1.0082480 -0.7454630 -0.5221100
Ir S
0.0331980 1.0000000
Ir P
36.4097000 0.0023870 -0.0004360 -0.0010530 -0.0039200 0.0080660
22.7558000 -0.0206380 0.0051630 0.0108300 0.0258350 -0.0114990
14.2284000 0.0702780 -0.0200500 -0.0403920 -0.0785180 -0.0537570
5.5960900 -0.2798050 0.0879310 0.1766660 0.3276760 0.4715090
1.5973000 0.4739250 -0.1789800 -0.3992470 -1.0985930 -2.8764400
0.8378880 0.4710650 -0.1980510 -0.4077810 -0.2325000 3.6250360
0.4411290 0.1978030 -0.0603120 0.1392320 1.6725640 -0.3925860
0.2344660 0.0338300 0.2143880 0.6411880 -0.0845670 -2.0037910
0.1115150 0.0051130 0.4546260 0.4014080 -0.8015440 0.9419720
0.0528360 -0.0002720 0.4018720 0.0408130 -0.1976930 0.3970350
Ir P
0.0246160 1.0000000
Ir D
52.9731000 0.0000690 -0.0001380 0.0004330 -0.0005010
19.0521000 -0.0008690 0.0015270 -0.0044960 0.0057870
11.8598000 0.0088410 -0.0111590 0.0215990 -0.0318090
5.7186000 -0.0614440 0.0729160 -0.1214710 0.1983400
1.8057500 0.1897440 -0.2570590 0.6027800 -1.5056470
0.9571620 0.3281660 -0.4663920 0.4503180 1.1365150
0.4901660 0.3375200 -0.0753040 -0.8956850 0.9103540
0.2416410 0.2474600 0.4160710 -0.4187670 -1.4285030
0.1142040 0.1199030 0.4628000 0.5525300 0.1201680
Ir D
0.0505400 1.0000000
Ir F
1.5196000 1.0000000
Ir F
0.6298000 1.0000000
Ir F
0.2610000 1.0000000
Ir G
1.5403000 1.0000000
Ir G
0.5442000 1.0000000
Ir H
1.0330000 1.0000000
end
basis "Pt_cc-pVQZ-PP" SPHERICAL
Pt S
103.6120000 0.0005410 -0.0001630 -0.0000140 -0.0005030 -0.0140470
64.6859000 -0.0042820 0.0013240 0.0009880 0.0014690 0.0725050
39.8400000 0.0279230 -0.0091150 -0.0135500 0.0108430 -0.1892580
24.9011000 -0.1215420 0.0414900 0.0756570 -0.0940950 0.2492270
14.0033000 0.3554330 -0.1272130 -0.2479560 0.3378940 -0.2112040
7.8909000 -0.1534930 0.0650280 0.1113150 -0.0650820 1.3748360
4.8456000 -0.7258970 0.2695050 0.6080690 -1.2245280 -4.3141010
2.3501200 0.0097520 -0.0189050 0.0444240 0.1173930 6.2274430
1.4671700 0.7419290 -0.3462670 -1.2579130 4.0554430 0.2464040
0.7806710 0.5463830 -0.3651790 -0.8214190 -3.3801850 -8.7140170
0.3946960 0.1046140 -0.0511390 1.7271730 -1.5351860 8.0961770
0.1753230 0.0041520 0.4075980 0.7946170 2.9459960 -2.6016490
0.0788420 0.0020360 0.5982990 -0.8962850 -0.4434390 -1.3052060
Pt S
0.0353890 1.0000000
Pt P
37.9380000 0.0022880 -0.0003110 -0.0011220 -0.0041670 0.0103860
23.7097000 -0.0197140 0.0043080 0.0110810 0.0265230 -0.0201920
14.8236000 0.0680900 -0.0177850 -0.0414980 -0.0799420 -0.0425740
5.7904600 -0.2834570 0.0831780 0.1899730 0.3477530 0.4853910
1.6955600 0.4743470 -0.1697580 -0.4366320 -1.1962950 -3.0474380
0.8984940 0.4685560 -0.1738130 -0.4092230 -0.1291690 3.9852690
0.4791880 0.1999420 -0.0704300 0.1550110 1.6717400 -0.7191050
0.2565920 0.0374850 0.1836310 0.6645690 -0.1548040 -1.8265930
0.1170930 0.0049230 0.4407300 0.3881160 -0.8066650 0.9270640
0.0536550 -0.0002350 0.4297890 0.0254450 -0.1591940 0.3635220
Pt P
0.0243160 1.0000000
Pt D
64.4513000 0.0000680 -0.0001260 0.0004210 0.0000130
19.3509000 -0.0005040 0.0011530 -0.0050290 -0.0007420
12.0833000 0.0083040 -0.0110570 0.0243060 -0.0189880
5.9549800 -0.0611390 0.0760890 -0.1285460 0.1919930
1.9173700 0.1964910 -0.2885010 0.6635180 -1.6656810
1.0249700 0.3325240 -0.4787580 0.3912420 1.4998920
0.5295130 0.3345920 -0.0290100 -0.9712290 0.6224520
0.2633060 0.2408270 0.4365010 -0.3239450 -1.3952750
0.1253540 0.1146710 0.4392350 0.5670810 0.2067550
Pt D
0.0558110 1.0000000
Pt F
1.6660000 1.0000000
Pt F
0.7019000 1.0000000
Pt F
0.2958000 1.0000000
Pt G
1.7070000 1.0000000
Pt G
0.6166000 1.0000000
Pt H
1.1498000 1.0000000
end
basis "Au_cc-pVQZ-PP" SPHERICAL
Au S
1403.8400000 0.0000090 -0.0000030 -0.0000060 -0.0000160 0.0000380
98.8655000 0.0007400 -0.0002870 -0.0006540 0.0014070 -0.0158500
61.6103000 -0.0059430 0.0021480 0.0045960 -0.0063250 0.0864280
38.4670000 0.0384440 -0.0132580 -0.0269110 -0.0005930 -0.2655710
24.0230000 -0.1847220 0.0639000 0.1284200 0.1074110 0.6411340
14.9251000 0.4326540 -0.1539000 -0.3115220 -0.3455100 -1.0951470
7.3979500 -0.3385500 0.1370550 0.2723770 0.2038070 1.1586130
4.6219200 -0.6038720 0.2150480 0.5006430 1.1112970 1.0457890
1.7196100 0.6213980 -0.2974980 -0.8481520 -3.1991300 -8.3301350
0.9556040 0.6413890 -0.3719440 -1.3047410 0.8134510 11.8469770
0.4955840 0.1742400 -0.1326630 1.4622140 3.1814680 -5.9776210
0.2037700 0.0084930 0.3601880 1.1438780 -2.4541020 -0.7003390
0.0883320 0.0015920 0.6234710 -0.7584210 -0.4960330 3.1033340
Au S
0.0383800 1.0000000
Au P
38.2384000 0.0025440 -0.0003580 -0.0013070 -0.0045570 0.0106050
23.8975000 -0.0212200 0.0046250 0.0119300 0.0286310 -0.0205480
14.9411000 0.0745370 -0.0194900 -0.0448560 -0.0879770 -0.0480130
6.0974600 -0.2904710 0.0854730 0.1909790 0.3577880 0.4932400
1.7764500 0.4859980 -0.1760270 -0.4386610 -1.2377500 -3.1135120
0.9433330 0.4668230 -0.1709450 -0.3960480 -0.0700640 4.1463100
0.5075860 0.1905620 -0.0705780 0.1302710 1.6256530 -0.8180840
0.2788190 0.0368290 0.1781830 0.6604720 -0.1061240 -1.7883020
0.1265610 0.0050260 0.4375940 0.4090810 -0.8142740 0.8552750
0.0576300 -0.0002420 0.4357120 0.0306010 -0.1729260 0.4014420
Au P
0.0258940 1.0000000
Au D
63.8112000 0.0000800 -0.0001870 0.0006710 0.0009760
20.7582000 -0.0007480 0.0018800 -0.0078160 -0.0111920
12.9143000 0.0095170 -0.0144830 0.0333940 -0.0000080
6.3557100 -0.0660540 0.0924210 -0.1592270 0.2043670
2.0708700 0.1946510 -0.3364040 0.8199200 -2.0945970
1.1376900 0.3284690 -0.5298960 0.2962380 2.4496430
0.6067780 0.3311780 0.0326050 -1.2094240 -0.1199040
0.3124420 0.2382780 0.4869650 -0.0975860 -1.3458080
0.1540440 0.1126730 0.3971970 0.6326270 0.4747170
Au D
0.0711190 1.0000000
Au F
1.8725000 1.0000000
Au F
0.7960000 1.0000000
Au F
0.3384000 1.0000000
Au G
1.9037000 1.0000000
Au G
0.7018000 1.0000000
Au H
1.2672000 1.0000000
end
basis "Hg_cc-pVQZ-PP" SPHERICAL
Hg S
8630.8100000 0.0000090 0.0000040 0.0000080 0.0000130 0.0000090
1283.2600000 0.0000660 0.0000250 0.0000550 0.0000650 -0.0005590
283.3070000 0.0002510 0.0000970 0.0002390 0.0004170 0.0017000
34.6635000 0.0149190 0.0051520 0.0101900 0.0070780 -0.2081090
21.5638000 -0.1362110 -0.0484270 -0.1020190 -0.1058240 1.1201160
13.4091000 0.4613660 0.1726080 0.3774670 0.4418890 -2.9639790
7.8202700 -0.3696460 -0.1646160 -0.3523890 -0.2909040 4.5463850
4.8853400 -0.6293820 -0.2168790 -0.5798870 -1.2906930 -1.7965670
1.7671400 0.6764100 0.3333150 1.2286510 4.5311250 -7.5297170
0.9649210 0.6278350 0.3795260 1.1010790 -3.1426130 14.3323400
0.4918620 0.1403450 0.0969840 -1.8511230 -2.1864450 -11.4744850
0.2114770 0.0043010 -0.3986080 -0.8243020 3.5030800 4.7479960
0.0913810 0.0002370 -0.6167610 0.9526400 -0.9786360 -0.3556550
Hg S
0.0396610 1.0000000
Hg P
38.2938000 0.0026410 -0.0002970 -0.0011620 -0.0045930 -0.0075320
23.9271000 -0.0212850 0.0041670 0.0108590 0.0282990 0.0104010
14.9555000 0.0778820 -0.0192670 -0.0440970 -0.0904990 0.0657390
6.3153600 -0.2996290 0.0849230 0.1881240 0.3639660 -0.5283100
1.8977500 0.4796160 -0.1685650 -0.4085970 -1.1777460 3.1374050
1.0214900 0.4704650 -0.1618750 -0.3911550 -0.2063620 -3.9142240
0.5518790 0.1985100 -0.0744770 0.0907750 1.6160990 0.4368260
0.2926970 0.0370840 0.1721280 0.6711120 0.0022430 1.9816000
0.1304920 0.0038680 0.4338950 0.4206810 -0.8518630 -0.9444140
0.0586130 -0.0000090 0.4398990 0.0315370 -0.1487560 -0.3385740
Hg P
0.0260970 1.0000000
Hg D
70.1490000 0.0000870 -0.0002170 -0.0007190 -0.0023960
21.6955000 -0.0006170 0.0020040 0.0088660 0.0314370
13.4986000 0.0095880 -0.0161650 -0.0384430 -0.0451680
6.7047800 -0.0672710 0.1027230 0.1785180 -0.1681110
2.1920000 0.2029970 -0.4032390 -0.9959520 2.4674650
1.2171500 0.3331230 -0.5523160 -0.0997170 -3.5155560
0.6609710 0.3268120 0.1242760 1.3725970 1.2021150
0.3488820 0.2283160 0.5170710 -0.1544020 1.0535060
0.1770630 0.1044170 0.3493250 -0.6751060 -0.7529190
Hg D
0.0842580 1.0000000
Hg F
2.0585000 1.0000000
Hg F
0.8849000 1.0000000
Hg F
0.3804000 1.0000000
Hg G
2.1063000 1.0000000
Hg G
0.7880000 1.0000000
Hg H
1.3867000 1.0000000
end
basis "Tl_cc-pVQZ-PP" SPHERICAL
Tl S
9675.5500000 0.0000080 0.0000030
1471.4800000 0.0000570 0.0000230
323.6480000 0.0002270 0.0001000
33.8079000 0.0216660 0.0076940
21.1316000 -0.1958970 -0.0735260
13.2091000 0.6736200 0.2690760
8.2561100 -0.5716760 -0.2594630
5.1001400 -0.6123440 -0.2291050
1.8194300 0.7595440 0.4061680
0.9669850 0.6108060 0.4373730
Tl S
0.4663510 1.0000000
Tl S
0.2295180 1.0000000
Tl S
0.1040710 1.0000000
Tl S
0.0461250 1.0000000
Tl P
42.5240000 0.0016050 -0.0001300
21.3957000 -0.0231590 0.0038550
13.3737000 0.1117380 -0.0241430
6.6133700 -0.3464720 0.0857080
2.0421700 0.4750730 -0.1471330
1.1144900 0.4863350 -0.1420050
0.5980060 0.2051390 -0.0747340
Tl P
0.3003370 1.0000000
Tl P
0.1297770 1.0000000
Tl P
0.0564350 1.0000000
Tl P
0.0244930 1.0000000
Tl D
185.9190000 0.0000240
53.2156000 0.0002100
10.5972000 0.0197150
6.4569400 -0.0903940
2.3923400 0.1875640
1.4194500 0.3016200
0.8390930 0.3078830
0.4873300 0.2364080
Tl D
0.2763160 1.0000000
Tl D
0.1522660 1.0000000
Tl D
0.0677000 1.0000000
Tl F
0.4263000 1.0000000
Tl F
0.1690000 1.0000000
Tl G
0.3693000 1.0000000
end
basis "Pb_cc-pVQZ-PP" SPHERICAL
Pb S
9368.3300000 0.0000140 0.0000060
1366.9300000 0.0001030 0.0000440
299.6820000 0.0003790 0.0001800
34.8597000 0.0232740 0.0087420
21.7889000 -0.2034360 -0.0809920
13.6200000 0.6992140 0.2979620
8.5129500 -0.6068410 -0.2957430
5.3033200 -0.6113920 -0.2414090
1.9281600 0.7652270 0.4388870
1.0360100 0.6198080 0.4846770
Pb S
0.5012700 1.0000000
Pb S
0.2625190 1.0000000
Pb S
0.1221610 1.0000000
Pb S
0.0550880 1.0000000
Pb P
59.0901000 0.0007160 -0.0000890
20.9197000 -0.0210820 0.0043570
13.0777000 0.1270610 -0.0328070
6.8991000 -0.3722840 0.1082010
2.1962700 0.4356630 -0.1645190
1.3048600 0.4357350 -0.1344040
0.7795720 0.2609470 -0.1395560
Pb P
0.4244770 1.0000000
Pb P
0.1807330 1.0000000
Pb P
0.0797370 1.0000000
Pb P
0.0346490 1.0000000
Pb D
174.5020000 0.0000430
51.6379000 0.0003300
12.8135000 0.0107550
6.6654000 -0.0750940
2.5892700 0.1806780
1.5614100 0.3056960
0.9312330 0.3147490
0.5485470 0.2316090
Pb D
0.3182980 1.0000000
Pb D
0.1802510 1.0000000
Pb D
0.0832000 1.0000000
Pb F
0.4413000 1.0000000
Pb F
0.1782000 1.0000000
Pb G
0.3881000 1.0000000
end
basis "Bi_cc-pVQZ-PP" SPHERICAL
Bi S
8131.0900000 0.0000290 0.0000140
1225.7700000 0.0002000 0.0000950
274.6720000 0.0006840 0.0003450
37.6164000 0.0202180 0.0082520
23.4804000 -0.1593260 -0.0679190
14.1065000 0.6117260 0.2810650
8.8130500 -0.5446530 -0.2932820
5.5077800 -0.6368840 -0.2634510
2.0397700 0.7716980 0.4777720
1.0944000 0.6383670 0.5285660
Bi S
0.4915260 1.0000000
Bi S
0.2899030 1.0000000
Bi S
0.1381930 1.0000000
Bi S
0.0635850 1.0000000
Bi P
99.5914000 0.0003460 -0.0001090
19.8964000 -0.0199760 0.0060230
12.4376000 0.1754460 -0.0575250
7.7740000 -0.3795560 0.1354320
4.8399500 -0.0552620 0.0022100
2.2547800 0.5288840 -0.1991240
1.1804900 0.5213240 -0.2363190
Bi P
0.5942240 1.0000000
Bi P
0.2579700 1.0000000
Bi P
0.1128680 1.0000000
Bi P
0.0478850 1.0000000
Bi D
176.9370000 0.0000560
52.4668000 0.0004280
13.7831000 0.0100960
6.8512100 -0.0784360
4.1778700 0.0128150
2.6091900 0.2088140
1.5516600 0.3416310
0.8899020 0.3401010
Bi D
0.4852990 1.0000000
Bi D
0.2468940 1.0000000
Bi D
0.1044000 1.0000000
Bi F
0.4803000 1.0000000
Bi F
0.2006000 1.0000000
Bi G
0.4203000 1.0000000
end
basis "Po_cc-pVQZ-PP" SPHERICAL
Po S
8913.2900000 0.0000470 0.0000250
1338.9800000 0.0003310 0.0001710
299.5380000 0.0011610 0.0006350
51.1489000 0.0078990 0.0034610
23.0156000 -0.1493470 -0.0670340
14.3765000 0.6382420 0.3079570
8.9827900 -0.6170830 -0.3475240
5.6129200 -0.6051970 -0.2562510
2.1648400 0.7760860 0.5038280
1.1753800 0.6473360 0.5738940
Po S
0.5448700 1.0000000
Po S
0.3132160 1.0000000
Po S
0.1516620 1.0000000
Po S
0.0699970 1.0000000
Po P
113.5570000 0.0003870 -0.0001330
20.3639000 -0.0182550 0.0056800
12.7274000 0.1747760 -0.0611670
7.9498400 -0.3987030 0.1532440
4.9647700 -0.0318120 -0.0074000
2.3013000 0.5660470 -0.2348380
1.1954500 0.5102220 -0.2548390
Po P
0.5928970 1.0000000
Po P
0.2732770 1.0000000
Po P
0.1204340 1.0000000
Po P
0.0512190 1.0000000
Po D
183.4470000 0.0000720
54.1133000 0.0005560
14.9758000 0.0092080
6.9236000 -0.0828180
3.7985900 0.0647560
2.3040400 0.3002410
1.3055400 0.3884360
0.7270960 0.2808920
Po D
0.4032940 1.0000000
Po D
0.2306510 1.0000000
Po D
0.1093000 1.0000000
Po F
0.4894000 1.0000000
Po F
0.2002000 1.0000000
Po G
0.4074000 1.0000000
end
basis "At_cc-pVQZ-PP" SPHERICAL
At S
9090.2800000 0.0000350 0.0000190
1373.0700000 0.0002420 0.0001270
307.9500000 0.0008150 0.0004560
48.0176000 0.0084650 0.0036750
23.9099000 -0.1473330 -0.0682060
14.9334000 0.6324150 0.3173990
9.3317100 -0.6164060 -0.3637490
5.8320600 -0.6192580 -0.2725370
2.2878700 0.7851240 0.5344320
1.2498300 0.6561210 0.6128990
At S
0.5753680 1.0000000
At S
0.3314590 1.0000000
At S
0.1633670 1.0000000
At S
0.0762100 1.0000000
At P
124.6020000 0.0004680 -0.0001750
20.8899000 -0.0161240 0.0050450
13.0585000 0.1711960 -0.0633590
8.1606100 -0.4088750 0.1679510
5.0980800 -0.0164070 -0.0150700
2.3787600 0.5881720 -0.2661650
1.2375500 0.5009970 -0.2690180
At P
0.6083250 1.0000000
At P
0.2897820 1.0000000
At P
0.1300040 1.0000000
At P
0.0560960 1.0000000
At D
183.9130000 0.0000970
54.5133000 0.0007290
15.7516000 0.0094680
7.0243700 -0.0900910
4.3867400 0.0564460
2.5615800 0.2838740
1.5088200 0.3664450
0.8921510 0.2844520
At D
0.5181700 1.0000000
At D
0.2837320 1.0000000
At D
0.1270000 1.0000000
At F
0.5389000 1.0000000
At F
0.2287000 1.0000000
At G
0.4363000 1.0000000
end
basis "Rn_cc-pVQZ-PP" SPHERICAL
Rn S
12715.6000000 0.0000470 0.0000280
1913.3000000 0.0003380 0.0001950
429.9560000 0.0012800 0.0007690
100.9780000 0.0027820 0.0014970
24.4708000 -0.1004210 -0.0495930
15.2922000 0.5398240 0.2895580
9.5548300 -0.5738560 -0.3680370
5.9666100 -0.6100000 -0.2733570
2.3893900 0.7932530 0.5778810
1.3188000 0.6515970 0.6296850
Rn S
0.6257230 1.0000000
Rn S
0.3569110 1.0000000
Rn S
0.1775300 1.0000000
Rn S
0.0834340 1.0000000
Rn P
131.7080000 0.0005850 -0.0002340
21.4016000 -0.0144380 0.0043660
13.3826000 0.1700950 -0.0653500
8.3688000 -0.4225040 0.1823270
5.2294500 -0.0017190 -0.0236720
2.4768500 0.6011580 -0.2899450
1.3018000 0.4927800 -0.2800620
Rn P
0.6457100 1.0000000
Rn P
0.3128970 1.0000000
Rn P
0.1428530 1.0000000
Rn P
0.0625560 1.0000000
Rn D
183.7300000 0.0001290
54.6897000 0.0009490
16.4255000 0.0101000
7.3050000 -0.0873090
4.2747700 0.0714520
2.6114200 0.2953780
1.5667400 0.3587310
0.9609790 0.2561200
Rn D
0.5965350 1.0000000
Rn D
0.3420280 1.0000000
Rn D
0.1516000 1.0000000
Rn F
0.5940000 1.0000000
Rn F
0.2684000 1.0000000
Rn G
0.4763000 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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