/usr/share/nwchem/libraries/cc-pvdz is in nwchem-data 6.6+r27746-2.
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1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 | # cc-pVDZ EMSL Basis Set Exchange Library 3/15/13 10:19 AM
# 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).
# Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
# Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005),
# N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 125, 074110 (2006)
# Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
#
basis "H_cc-pVDZ" SPHERICAL
H S
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
H S
0.1220000 1.0000000
H P
0.7270000 1.0000000
end
basis "He_cc-pVDZ" SPHERICAL
He S
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
He S
0.2976000 1.0000000
He P
1.2750000 1.0000000
end
basis "Li_cc-pVDZ" SPHERICAL
Li S
1469.0000000 0.0007660 -0.0001200
220.5000000 0.0058920 -0.0009230
50.2600000 0.0296710 -0.0046890
14.2400000 0.1091800 -0.0176820
4.5810000 0.2827890 -0.0489020
1.5800000 0.4531230 -0.0960090
0.5640000 0.2747740 -0.1363800
0.0734500 0.0097510 0.5751020
Li S
0.0280500 1.0000000
Li P
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
Li P
0.0240300 1.0000000
Li D
0.1239000 1.0000000
end
basis "Be_cc-pVDZ" SPHERICAL
Be S
2940.0000000 0.0006800 -0.0001230
441.2000000 0.0052360 -0.0009660
100.5000000 0.0266060 -0.0048310
28.4300000 0.0999930 -0.0193140
9.1690000 0.2697020 -0.0532800
3.1960000 0.4514690 -0.1207230
1.1590000 0.2950740 -0.1334350
0.1811000 0.0125870 0.5307670
Be S
0.0589000 1.0000000
Be P
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
Be P
0.0601800 1.0000000
Be D
0.2380000 1.0000000
end
basis "B_cc-pVDZ" SPHERICAL
B S
4570.0000000 0.0006960 -0.0001390
685.9000000 0.0053530 -0.0010970
156.5000000 0.0271340 -0.0054440
44.4700000 0.1013800 -0.0219160
14.4800000 0.2720550 -0.0597510
5.1310000 0.4484030 -0.1387320
1.8980000 0.2901230 -0.1314820
0.3329000 0.0143220 0.5395260
B S
0.1043000 1.0000000
B P
6.0010000 0.0354810
1.2410000 0.1980720
0.3364000 0.5052300
B P
0.0953800 1.0000000
B D
0.3430000 1.0000000
end
basis "C_cc-pVDZ" SPHERICAL
C S
6665.0000000 0.0006920 -0.0001460
1000.0000000 0.0053290 -0.0011540
228.0000000 0.0270770 -0.0057250
64.7100000 0.1017180 -0.0233120
21.0600000 0.2747400 -0.0639550
7.4950000 0.4485640 -0.1499810
2.7970000 0.2850740 -0.1272620
0.5215000 0.0152040 0.5445290
C S
0.1596000 1.0000000
C P
9.4390000 0.0381090
2.0020000 0.2094800
0.5456000 0.5085570
C P
0.1517000 1.0000000
C D
0.5500000 1.0000000
end
basis "N_cc-pVDZ" SPHERICAL
N S
9046.0000000 0.0007000 -0.0001530
1357.0000000 0.0053890 -0.0012080
309.3000000 0.0274060 -0.0059920
87.7300000 0.1032070 -0.0245440
28.5600000 0.2787230 -0.0674590
10.2100000 0.4485400 -0.1580780
3.8380000 0.2782380 -0.1218310
0.7466000 0.0154400 0.5490030
N S
0.2248000 1.0000000
N P
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
N P
0.2185000 1.0000000
N D
0.8170000 1.0000000
end
basis "O_cc-pVDZ" SPHERICAL
O S
11720.0000000 0.0007100 -0.0001600
1759.0000000 0.0054700 -0.0012630
400.8000000 0.0278370 -0.0062670
113.7000000 0.1048000 -0.0257160
37.0300000 0.2830620 -0.0709240
13.2700000 0.4487190 -0.1654110
5.0250000 0.2709520 -0.1169550
1.0130000 0.0154580 0.5573680
O S
0.3023000 1.0000000
O P
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
O P
0.2753000 1.0000000
O D
1.1850000 1.0000000
end
basis "F_cc-pVDZ" SPHERICAL
F S
14710.0000000 0.0007210 -0.0001650
2207.0000000 0.0055530 -0.0013080
502.8000000 0.0282670 -0.0064950
142.6000000 0.1064440 -0.0266910
46.4700000 0.2868140 -0.0736900
16.7000000 0.4486410 -0.1707760
6.3560000 0.2647610 -0.1123270
1.3160000 0.0153330 0.5628140
F S
0.3897000 1.0000000
F P
22.6700000 0.0448780
4.9770000 0.2357180
1.3470000 0.5085210
F P
0.3471000 1.0000000
F D
1.6400000 1.0000000
end
basis "Ne_cc-pVDZ" SPHERICAL
Ne S
17880.0000000 0.0007380 -0.0001720
2683.0000000 0.0056770 -0.0013570
611.5000000 0.0288830 -0.0067370
173.5000000 0.1085400 -0.0276630
56.6400000 0.2909070 -0.0762080
20.4200000 0.4483240 -0.1752270
7.8100000 0.2580260 -0.1070380
1.6530000 0.0150630 0.5670500
Ne S
0.4869000 1.0000000
Ne P
28.3900000 0.0460870
6.2700000 0.2401810
1.6950000 0.5087440
Ne P
0.4317000 1.0000000
Ne D
2.2020000 1.0000000
end
basis "Na_cc-pVDZ" SPHERICAL
Na S
31700.0000000 0.458878D-03 -0.112162D-03 0.170160D-04
4755.0000000 0.355070D-02 -0.868512D-03 0.130693D-03
1082.0000000 0.182618D-01 -0.451330D-02 0.687784D-03
306.4000000 0.716650D-01 -0.181436D-01 0.272359D-02
99.5300000 0.212346D+00 -0.580799D-01 0.895529D-02
35.4200000 0.416203D+00 -0.137653D+00 0.207832D-01
13.3000000 0.373020D+00 -0.193908D+00 0.319380D-01
4.3920000 0.625054D-01 0.858009D-01 -0.191368D-01
1.6760000 -0.624532D-02 0.604419D+00 -0.102595D+00
0.5889000 0.243374D-02 0.441719D+00 -0.198945D+00
0.0564000 -0.442381D-03 0.130547D-01 0.655952D+00
Na S
0.0230700 1.0000000
Na P
138.1000000 0.579641D-02 -0.581531D-03
32.2400000 0.415756D-01 -0.407306D-02
9.9850000 0.162873D+00 -0.167937D-01
3.4840000 0.359401D+00 -0.353268D-01
1.2310000 0.449988D+00 -0.521971D-01
0.4177000 0.227507D+00 -0.168359D-01
0.0651300 0.808247D-02 0.434613D+00
Na P
0.0205300 1.0000000
Na D
0.0973000 1.0000000
end
basis "Mg_cc-pVDZ" SPHERICAL
Mg S
47390.0000000 0.346023D-03 -0.877839D-04 0.169628D-04
7108.0000000 0.268077D-02 -0.674725D-03 0.129865D-03
1618.0000000 0.138367D-01 -0.355603D-02 0.688831D-03
458.4000000 0.551767D-01 -0.142154D-01 0.273533D-02
149.3000000 0.169660D+00 -0.476748D-01 0.931224D-02
53.5900000 0.364703D+00 -0.114892D+00 0.223265D-01
20.7000000 0.406856D+00 -0.200676D+00 0.411195D-01
8.3840000 0.135089D+00 -0.341224D-01 0.545642D-02
2.5420000 0.490884D-02 0.570454D+00 -0.134012D+00
0.8787000 0.286460D-03 0.542309D+00 -0.256176D+00
0.1077000 0.264590D-04 0.218128D-01 0.605856D+00
Mg S
0.0399900 1.0000000
Mg P
179.9000000 0.538161D-02 -0.865948D-03
42.1400000 0.392418D-01 -0.615978D-02
13.1300000 0.157445D+00 -0.261519D-01
4.6280000 0.358535D+00 -0.570647D-01
1.6700000 0.457226D+00 -0.873906D-01
0.5857000 0.215918D+00 -0.122990D-01
0.1311000 0.664948D-02 0.502085D+00
Mg P
0.0411200 1.0000000
Mg D
0.1870000 1.0000000
end
basis "Al_cc-pVDZ" SPHERICAL
Al S
64150.0000000 0.290250D-03 -0.758048D-04 0.175078D-04
9617.0000000 0.225064D-02 -0.581791D-03 0.134208D-03
2189.0000000 0.116459D-01 -0.308113D-02 0.712442D-03
620.5000000 0.467377D-01 -0.123112D-01 0.284330D-02
202.7000000 0.146299D+00 -0.419781D-01 0.976842D-02
73.1500000 0.330283D+00 -0.103371D+00 0.241850D-01
28.5500000 0.415861D+00 -0.196308D+00 0.474993D-01
11.7700000 0.189253D+00 -0.830002D-01 0.203621D-01
3.3000000 0.115889D-01 0.541040D+00 -0.158788D+00
1.1730000 -0.128385D-02 0.578796D+00 -0.311694D+00
0.1752000 0.425883D-03 0.288147D-01 0.620147D+00
Al S
0.0647300 1.0000000
Al P
258.8000000 0.406847D-02 -0.748053D-03
60.8900000 0.306815D-01 -0.545796D-02
19.1400000 0.129149D+00 -0.245371D-01
6.8810000 0.320831D+00 -0.582138D-01
2.5740000 0.453815D+00 -0.983756D-01
0.9572000 0.275066D+00 -0.260064D-01
0.2099000 0.190807D-01 0.464020D+00
Al P
0.0598600 1.0000000
Al D
0.1890000 1.0000000
end
basis "Si_cc-pVDZ" SPHERICAL
Si S
78860.0000000 0.270443D-03 -0.723177D-04 0.185113D-04
11820.0000000 0.209717D-02 -0.555116D-03 0.142236D-03
2692.0000000 0.108506D-01 -0.293805D-02 0.752185D-03
763.4000000 0.436754D-01 -0.117687D-01 0.302279D-02
249.6000000 0.137653D+00 -0.402907D-01 0.103677D-01
90.2800000 0.316644D+00 -0.100609D+00 0.262563D-01
35.2900000 0.418581D+00 -0.196528D+00 0.523989D-01
14.5100000 0.210212D+00 -0.102382D+00 0.290959D-01
4.0530000 0.144952D-01 0.527190D+00 -0.178003D+00
1.4820000 -0.203590D-02 0.593251D+00 -0.346874D+00
0.2517000 0.624186D-03 0.332652D-01 0.623020D+00
Si S
0.0924300 1.0000000
Si P
315.9000000 0.392656D-02 -0.858302D-03
74.4200000 0.298811D-01 -0.630328D-02
23.4800000 0.127212D+00 -0.288255D-01
8.4880000 0.320943D+00 -0.694560D-01
3.2170000 0.455429D+00 -0.119493D+00
1.2290000 0.268563D+00 -0.199581D-01
0.2964000 0.188336D-01 0.510268D+00
Si P
0.0876800 1.0000000
Si D
0.2750000 1.0000000
end
basis "P_cc-pVDZ" SPHERICAL
P S
94840.0000000 0.255509D-03 -0.696939D-04 0.191199D-04
14220.0000000 0.198193D-02 -0.535266D-03 0.147223D-03
3236.0000000 0.102760D-01 -0.283709D-02 0.777912D-03
917.1000000 0.414823D-01 -0.113983D-01 0.314546D-02
299.5000000 0.131984D+00 -0.392929D-01 0.108200D-01
108.1000000 0.308662D+00 -0.996364D-01 0.279957D-01
42.1800000 0.420647D+00 -0.197983D+00 0.563978D-01
17.2800000 0.222878D+00 -0.114860D+00 0.358190D-01
4.8580000 0.164035D-01 0.518595D+00 -0.193387D+00
1.8180000 -0.254255D-02 0.601847D+00 -0.372097D+00
0.3372000 0.748050D-03 0.368612D-01 0.624246D+00
P S
0.1232000 1.0000000
P P
370.5000000 0.395005D-02 -0.959832D-03
87.3300000 0.302492D-01 -0.711177D-02
27.5900000 0.129554D+00 -0.327122D-01
10.0000000 0.327594D+00 -0.795784D-01
3.8250000 0.456992D+00 -0.135016D+00
1.4940000 0.253086D+00 -0.910585D-02
0.3921000 0.168798D-01 0.537802D+00
P P
0.1186000 1.0000000
P D
0.3730000 1.0000000
end
basis "S_cc-pVDZ" SPHERICAL
S S
110800.0000000 0.247635D-03 -0.687039D-04 0.199077D-04
16610.0000000 0.192026D-02 -0.527681D-03 0.153483D-03
3781.0000000 0.996192D-02 -0.279671D-02 0.809503D-03
1071.0000000 0.402975D-01 -0.112651D-01 0.328974D-02
349.8000000 0.128604D+00 -0.388834D-01 0.112967D-01
126.3000000 0.303480D+00 -0.995025D-01 0.296385D-01
49.2600000 0.421432D+00 -0.199740D+00 0.599851D-01
20.1600000 0.230781D+00 -0.123360D+00 0.413248D-01
5.7200000 0.178971D-01 0.513194D+00 -0.207474D+00
2.1820000 -0.297516D-02 0.607120D+00 -0.392889D+00
0.4327000 0.849522D-03 0.396753D-01 0.632840D+00
S S
0.1570000 1.0000000
S P
399.7000000 0.447541D-02 -0.116251D-02
94.1900000 0.341708D-01 -0.865664D-02
29.7500000 0.144250D+00 -0.390886D-01
10.7700000 0.353928D+00 -0.934625D-01
4.1190000 0.459085D+00 -0.147994D+00
1.6250000 0.206383D+00 0.301904D-01
0.4726000 0.102141D-01 0.561573D+00
S P
0.1407000 1.0000000
S D
0.4790000 1.0000000
end
basis "Cl_cc-pVDZ" SPHERICAL
Cl S
127900.0000000 0.241153D-03 -0.678922D-04 0.204986D-04
19170.0000000 0.187095D-02 -0.521836D-03 0.158298D-03
4363.0000000 0.970827D-02 -0.276513D-02 0.833639D-03
1236.0000000 0.393153D-01 -0.111537D-01 0.339880D-02
403.6000000 0.125932D+00 -0.385919D-01 0.116738D-01
145.7000000 0.299341D+00 -0.994848D-01 0.309622D-01
56.8100000 0.421886D+00 -0.201392D+00 0.629533D-01
23.2300000 0.237201D+00 -0.130313D+00 0.460257D-01
6.6440000 0.191531D-01 0.509443D+00 -0.219312D+00
2.5750000 -0.334792D-02 0.610725D+00 -0.408773D+00
0.5371000 0.929883D-03 0.421549D-01 0.638465D+00
Cl S
0.1938000 1.0000000
Cl P
417.6000000 0.525982D-02 -0.143570D-02
98.3300000 0.398332D-01 -0.107796D-01
31.0400000 0.164655D+00 -0.470075D-01
11.1900000 0.387322D+00 -0.111030D+00
4.2490000 0.457072D+00 -0.153275D+00
1.6240000 0.151636D+00 0.894609D-01
0.5322000 0.181615D-02 0.579444D+00
Cl P
0.1620000 1.0000000
Cl D
0.6000000 1.0000000
end
basis "Ar_cc-pVDZ" SPHERICAL
Ar S
145700.0000000 0.236700D-03 -0.674910D-04 0.210457D-04
21840.0000000 0.183523D-02 -0.518522D-03 0.162565D-03
4972.0000000 0.952860D-02 -0.274825D-02 0.855463D-03
1408.0000000 0.386283D-01 -0.111007D-01 0.349745D-02
459.7000000 0.124081D+00 -0.384820D-01 0.120156D-01
165.9000000 0.296471D+00 -0.997599D-01 0.321368D-01
64.6900000 0.422068D+00 -0.203088D+00 0.655279D-01
26.4400000 0.241711D+00 -0.135608D+00 0.499370D-01
7.6280000 0.200509D-01 0.507195D+00 -0.229769D+00
2.9960000 -0.361000D-02 0.612898D+00 -0.421006D+00
0.6504000 0.975607D-03 0.442968D-01 0.642331D+00
Ar S
0.2337000 1.0000000
Ar P
453.7000000 0.570555D-02 -0.160655D-02
106.8000000 0.430460D-01 -0.121714D-01
33.7300000 0.176591D+00 -0.520789D-01
12.1300000 0.406863D+00 -0.123737D+00
4.5940000 0.452549D+00 -0.151619D+00
1.6780000 0.122801D+00 0.142425D+00
0.5909000 -0.445996D-02 0.584501D+00
Ar P
0.1852000 1.0000000
Ar D
0.7380000 1.0000000
end
basis "Ca_cc-pVDZ" SPHERICAL
Ca S
190000.7000000 0.00022145 -0.00006453 0.00002223 0.00000531
28481.4600000 0.00171830 -0.00049662 0.00017170 0.00004111
6482.7010000 0.00892348 -0.00262826 0.00090452 0.00021568
1835.8910000 0.03630183 -0.01066845 0.00370343 0.00088827
598.7243000 0.11762223 -0.03713509 0.01283750 0.00305813
215.8841000 0.28604352 -0.09804284 0.03475459 0.00837608
84.0124200 0.42260708 -0.20342692 0.07303491 0.01741056
34.2248800 0.25774366 -0.15244655 0.06100083 0.01515453
10.0249700 0.02391893 0.48279406 -0.24292928 -0.06207919
4.0559200 -0.00495218 0.62923839 -0.48708500 -0.12611803
1.0202610 0.00171779 0.06164842 0.56502804 0.17360694
0.4268650 -0.00089209 -0.01479971 0.65574386 0.37822943
0.0633470 0.00024510 0.00361089 0.02672894 -0.65964698
Ca S
0.0263010 1.0000000
Ca P
1072.0430000 0.00198166 -0.00064891 0.00013595
253.8439000 0.01612944 -0.00527907 0.00109420
81.3162600 0.07657851 -0.02581131 0.00542680
30.2418300 0.23269594 -0.08062892 0.01674718
12.1011000 0.42445210 -0.15846552 0.03389863
5.0225540 0.37326402 -0.12816816 0.02531183
1.9092200 0.07868530 0.25610103 -0.05895713
0.7713040 -0.00599927 0.58724068 -0.15876120
0.3005700 0.00264257 0.30372561 -0.08554523
0.0766490 -0.00085694 0.01416451 0.54464665
Ca P
0.0277720 1.0000000
Ca D
10.3182000 0.03284900
2.5924200 0.14819200
0.7617000 0.31092100
0.2083800 0.45219500
Ca D
0.0537000 1.0000000
end
basis "Sc_cc-pVDZ" SPHERICAL
Sc S
2.715278E+06 8.147221E-06 -4.722109E-06 9.139905E-07 -2.201951E-07 -3.757238E-07
4.065984E+05 6.334788E-05 -3.671829E-05 7.108513E-06 -1.711419E-06 -2.981907E-06
9.253004E+04 3.330384E-04 -1.930883E-04 3.738126E-05 -9.008469E-06 -1.522586E-05
2.620792E+04 1.404055E-03 -8.146870E-04 1.578828E-04 -3.799997E-05 -6.684686E-05
8.549429E+03 5.081725E-03 -2.955526E-03 5.737686E-04 -1.383227E-04 -2.313129E-04
3.085975E+03 1.626926E-02 -9.520035E-03 1.859244E-03 -4.473692E-04 -7.959729E-04
1.203172E+03 4.624577E-02 -2.746858E-02 5.433182E-03 -1.310691E-03 -2.161961E-03
4.984869E+02 1.137223E-01 -6.991528E-02 1.425387E-02 -3.429860E-03 -6.206459E-03
2.167360E+02 2.257636E-01 -1.499251E-01 3.246144E-02 -7.847579E-03 -1.261905E-02
9.787476E+01 3.106700E-01 -2.459153E-01 6.003454E-02 -1.447189E-02 -2.739459E-02
4.520433E+01 2.191906E-01 -2.401293E-01 6.916105E-02 -1.690669E-02 -2.336516E-02
2.021187E+01 7.215879E-02 3.567987E-02 -2.113084E-02 5.396115E-03 -5.734627E-03
9.574751E+00 1.187030E-01 4.915023E-01 -2.666832E-01 6.671062E-02 1.536025E-01
4.540346E+00 1.220532E-01 4.911381E-01 -4.367591E-01 1.178356E-01 1.447100E-01
1.995687E+00 2.136795E-02 9.120633E-02 6.498243E-02 -2.738134E-02 9.359699E-02
9.422150E-01 -5.357246E-04 -5.356723E-03 7.009599E-01 -2.260149E-01 -8.687730E-01
4.178450E-01 2.435774E-04 8.812836E-04 4.515562E-01 -3.073539E-01 2.114597E-02
9.576100E-02 -8.796617E-05 -7.605536E-04 3.011910E-02 2.544054E-01 2.275498E+00
5.135100E-02 7.878246E-05 6.340116E-04 -1.329480E-02 5.981590E-01 -1.190770E+00
Sc S
2.387800E-02 1.0000000
Sc P
1.059219E+04 4.500000E-05 -1.500000E-05 -4.000000E-06 4.000000E-06
2.507533E+03 4.010000E-04 -1.310000E-04 -3.200000E-05 3.900000E-05
8.144571E+02 2.302000E-03 -7.570000E-04 -1.850000E-04 2.210000E-04
3.115195E+02 1.003700E-02 -3.318000E-03 -8.080000E-04 9.840000E-04
1.319617E+02 3.495400E-02 -1.170600E-02 -2.870000E-03 3.423000E-03
5.998718E+01 9.790900E-02 -3.360400E-02 -8.207000E-03 9.993000E-03
2.866250E+01 2.106800E-01 -7.487900E-02 -1.847300E-02 2.191600E-02
1.410851E+01 3.300930E-01 -1.225480E-01 -3.010100E-02 3.700800E-02
7.103706E+00 3.310270E-01 -1.302760E-01 -3.294300E-02 3.779400E-02
3.609200E+00 1.579600E-01 1.459600E-02 7.958000E-03 -4.379000E-03
1.776070E+00 2.209900E-02 3.091840E-01 8.799300E-02 -1.101640E-01
8.547600E-01 -1.605000E-03 4.629980E-01 1.523770E-01 -1.610170E-01
4.022390E-01 -1.326000E-03 3.049570E-01 9.717000E-02 -1.824820E-01
1.546650E-01 -2.800000E-04 5.087800E-02 -2.569380E-01 3.886110E-01
6.494500E-02 3.400000E-05 -4.493000E-03 -5.878150E-01 6.911000E-01
Sc P
2.635900E-02 1.0000000
Sc D
5.051380E+01 4.266000E-03 -4.389000E-03
1.474050E+01 2.770800E-02 -2.836300E-02
5.195000E+00 1.000010E-01 -1.051370E-01
2.028460E+00 2.315810E-01 -2.348540E-01
8.040860E-01 3.460330E-01 -3.246090E-01
3.076890E-01 3.733740E-01 -6.428900E-02
1.113920E-01 2.642880E-01 6.017490E-01
Sc D
3.735200E-02 1.0000000
Sc F
7.126000E-01 3.617450E-01
1.636000E-01 8.218680E-01
end
basis "Ti_cc-pVDZ" SPHERICAL
Ti S
3.014643E+06 8.060782E-06 -4.630486E-06 9.230559E-07 -2.180323E-07 -3.975126E-07
4.514329E+05 6.267518E-05 -3.600451E-05 7.178974E-06 -1.694860E-06 -3.161080E-06
1.027338E+05 3.295006E-04 -1.893420E-04 3.775134E-05 -8.919208E-06 -1.609375E-05
2.909817E+04 1.389203E-03 -7.988781E-04 1.594532E-04 -3.763633E-05 -7.092947E-05
9.492330E+03 5.028469E-03 -2.898698E-03 5.795150E-04 -1.369575E-04 -2.442710E-04
3.426346E+03 1.610419E-02 -9.339701E-03 1.878414E-03 -4.432894E-04 -8.457892E-04
1.335896E+03 4.581232E-02 -2.697464E-02 5.492747E-03 -1.298868E-03 -2.282208E-03
5.535026E+02 1.128613E-01 -6.878913E-02 1.443297E-02 -3.406752E-03 -6.619873E-03
2.406925E+02 2.248193E-01 -1.481037E-01 3.296408E-02 -7.810829E-03 -1.335024E-02
1.087293E+02 3.114571E-01 -2.445253E-01 6.125493E-02 -1.449245E-02 -2.955830E-02
5.026457E+01 2.224995E-01 -2.419916E-01 7.134113E-02 -1.708136E-02 -2.477039E-02
2.258004E+01 7.293128E-02 3.183790E-02 -1.973150E-02 4.897666E-03 -8.414624E-03
1.071432E+01 1.160683E-01 4.932686E-01 -2.741869E-01 6.753108E-02 1.693855E-01
5.093546E+00 1.194774E-01 4.939655E-01 -4.440977E-01 1.173318E-01 1.500787E-01
2.244183E+00 2.097868E-02 9.196313E-02 7.776084E-02 -2.985025E-02 9.787777E-02
1.059570E+00 -5.091715E-04 -5.316992E-03 7.068444E-01 -2.277634E-01 -9.653608E-01
4.688490E-01 2.217859E-04 8.085624E-04 4.413892E-01 -2.928115E-01 1.489721E-01
1.061430E-01 -7.636896E-05 -6.918459E-04 2.799769E-02 2.665300E-01 2.191179E+00
5.526200E-02 7.719539E-05 6.086512E-04 -1.210790E-02 5.912406E-01 -1.243325E+00
Ti S
2.546500E-02 1.0000000
Ti P
1.191203E+04 4.400000E-05 -1.500000E-05 4.000000E-06 4.000000E-06
2.819947E+03 3.910000E-04 -1.310000E-04 3.100000E-05 3.900000E-05
9.159479E+02 2.248000E-03 -7.550000E-04 1.820000E-04 2.230000E-04
3.503842E+02 9.823000E-03 -3.319000E-03 7.950000E-04 9.920000E-04
1.484825E+02 3.433800E-02 -1.175000E-02 2.833000E-03 3.476000E-03
6.753944E+01 9.666600E-02 -3.392200E-02 8.154000E-03 1.017200E-02
3.230332E+01 2.094170E-01 -7.616400E-02 1.847200E-02 2.257600E-02
1.592786E+01 3.301890E-01 -1.257020E-01 3.040000E-02 3.823800E-02
8.038035E+00 3.319360E-01 -1.330980E-01 3.304700E-02 3.933700E-02
4.093916E+00 1.584880E-01 1.740600E-02 -8.251000E-03 -6.106000E-03
2.022390E+00 2.231000E-02 3.151650E-01 -8.855400E-02 -1.129620E-01
9.761020E-01 -1.566000E-03 4.618140E-01 -1.496120E-01 -1.681140E-01
4.595950E-01 -1.324000E-03 2.998560E-01 -9.422700E-02 -1.659320E-01
1.771520E-01 -2.710000E-04 5.000000E-02 2.508460E-01 3.914030E-01
7.351700E-02 3.200000E-05 -4.230000E-03 5.866430E-01 6.818400E-01
Ti P
2.940100E-02 1.0000000
Ti D
6.401300E+01 3.887000E-03 -3.970000E-03
1.881790E+01 2.639900E-02 -2.687300E-02
6.728700E+00 9.751100E-02 -1.022750E-01
2.664130E+00 2.328480E-01 -2.377280E-01
1.078680E+00 3.531520E-01 -3.121140E-01
4.232090E-01 3.721860E-01 -4.237800E-02
1.559990E-01 2.476720E-01 5.886580E-01
Ti D
5.188400E-02 1.0000000
Ti F
1.227400E+00 3.581580E-01
2.788000E-01 8.257940E-01
end
basis "V_cc-pVDZ" SPHERICAL
V S
3.321857E+06 8.039999E-06 -4.503003E-06 9.320648E-07 -2.158944E-07 -4.093416E-07
4.974356E+05 6.251402E-05 -3.501295E-05 7.249306E-06 -1.678519E-06 -3.258956E-06
1.132027E+05 3.286553E-04 -1.841339E-04 3.811967E-05 -8.831213E-06 -1.656390E-05
3.206333E+04 1.385697E-03 -7.769216E-04 1.610238E-04 -3.727769E-05 -7.316689E-05
1.045962E+04 5.016217E-03 -2.819505E-03 5.852210E-04 -1.356099E-04 -2.512784E-04
3.775506E+03 1.606931E-02 -9.087486E-03 1.897502E-03 -4.392351E-04 -8.732657E-04
1.472040E+03 4.574242E-02 -2.627134E-02 5.550909E-03 -1.286948E-03 -2.347654E-03
6.099331E+02 1.128544E-01 -6.712726E-02 1.460584E-02 -3.382149E-03 -6.853150E-03
2.652634E+02 2.254344E-01 -1.451130E-01 3.342974E-02 -7.765646E-03 -1.376420E-02
1.198607E+02 3.140461E-01 -2.412483E-01 6.235722E-02 -1.447985E-02 -3.084679E-02
5.544891E+01 2.267819E-01 -2.416314E-01 7.312435E-02 -1.715502E-02 -2.562208E-02
2.498372E+01 7.334069E-02 3.067362E-02 -1.911472E-02 4.610101E-03 -1.005123E-02
1.188056E+01 1.102474E-01 4.970415E-01 -2.817249E-01 6.827831E-02 1.795330E-01
5.660311E+00 1.131358E-01 4.958875E-01 -4.488151E-01 1.161368E-01 1.522400E-01
2.495703E+00 1.971295E-02 9.181868E-02 9.202696E-02 -3.277049E-02 9.483887E-02
1.177866E+00 -4.719088E-04 -5.392514E-03 7.110117E-01 -2.280000E-01 -1.014876E+00
5.200440E-01 1.861606E-04 7.102380E-04 4.309274E-01 -2.793991E-01 2.308810E-01
1.159650E-01 -6.208598E-05 -6.363128E-04 2.604589E-02 2.771165E-01 2.113321E+00
5.893800E-02 7.295314E-05 5.979932E-04 -1.101049E-02 5.852999E-01 -1.253048E+00
V S
2.694600E-02 1.0000000
V P
1.327320E+04 4.300000E-05 -1.500000E-05 4.000000E-06 4.000000E-06
3.142126E+03 3.840000E-04 -1.310000E-04 3.200000E-05 3.900000E-05
1.020588E+03 2.210000E-03 -7.550000E-04 1.830000E-04 2.230000E-04
3.904407E+02 9.678000E-03 -3.325000E-03 8.020000E-04 9.960000E-04
1.655043E+02 3.393600E-02 -1.181100E-02 2.862000E-03 3.498000E-03
7.532006E+01 9.591700E-02 -3.425600E-02 8.287000E-03 1.029600E-02
3.605503E+01 2.088530E-01 -7.736300E-02 1.887000E-02 2.296200E-02
1.780436E+01 3.306600E-01 -1.284560E-01 3.130700E-02 3.920800E-02
9.002929E+00 3.323120E-01 -1.350780E-01 3.366000E-02 3.994300E-02
4.594544E+00 1.581880E-01 2.083800E-02 -9.479000E-03 -7.121000E-03
2.276760E+00 2.225200E-02 3.204990E-01 -9.231300E-02 -1.162250E-01
1.101178E+00 -1.565000E-03 4.602600E-01 -1.489890E-01 -1.694960E-01
5.186380E-01 -1.353000E-03 2.953460E-01 -8.364400E-02 -1.553740E-01
2.005650E-01 -2.650000E-04 4.904600E-02 2.493390E-01 3.950220E-01
8.129100E-02 2.900000E-05 -3.824000E-03 5.805150E-01 6.789080E-01
V P
3.179500E-02 1.0000000
V D
7.761150E+01 3.595000E-03 -3.818000E-03
2.291590E+01 2.521000E-02 -2.671700E-02
8.279540E+00 9.478600E-02 -1.036900E-01
3.309930E+00 2.303630E-01 -2.476890E-01
1.358630E+00 3.528940E-01 -3.115230E-01
5.413500E-01 3.704140E-01 -2.282700E-02
2.023560E-01 2.457180E-01 5.697260E-01
V D
6.756800E-02 1.0000000
V F
1.748800E+00 3.900680E-01
4.057000E-01 8.008410E-01
end
basis "Cr_cc-pVDZ" SPHERICAL
Cr S
6.177194E+06 4.128667E-06 -2.301772E-06 4.862957E-07 -1.102451E-07 2.179893E-07
9.249295E+05 3.210767E-05 -1.789536E-05 3.776645E-06 -8.530233E-07 1.612940E-06
2.104865E+05 1.688416E-04 -9.416174E-05 1.990664E-05 -4.520358E-06 9.111842E-06
5.962005E+04 7.128520E-04 -3.975074E-04 8.389164E-05 -1.891612E-05 3.500645E-05
1.945076E+04 2.589325E-03 -1.447025E-03 3.065706E-04 -6.974344E-05 1.435315E-04
7.022056E+03 8.377350E-03 -4.694622E-03 9.944107E-04 -2.237867E-04 4.035896E-04
2.738763E+03 2.441725E-02 -1.382387E-02 2.961959E-03 -6.754503E-04 1.425177E-03
1.135814E+03 6.365135E-02 -3.674643E-02 7.969473E-03 -1.789346E-03 3.114009E-03
4.950923E+02 1.427618E-01 -8.647185E-02 1.955017E-02 -4.477858E-03 9.814449E-03
2.247487E+02 2.541275E-01 -1.696735E-01 4.085035E-02 -9.140144E-03 1.474698E-02
1.053836E+02 3.009512E-01 -2.507089E-01 6.929003E-02 -1.610562E-02 3.911512E-02
5.019359E+01 1.766513E-01 -1.961156E-01 6.146984E-02 -1.334870E-02 9.170888E-03
2.224957E+01 6.936709E-02 1.457244E-01 -6.981302E-02 1.426027E-02 1.559878E-02
1.098265E+01 1.179579E-01 5.466706E-01 -3.517597E-01 8.931690E-02 -2.816844E-01
5.383665E+00 8.916187E-02 3.979434E-01 -3.828629E-01 8.885279E-02 -6.895261E-03
2.343685E+00 1.103630E-02 5.277007E-02 2.676401E-01 -6.368776E-02 -1.769781E-01
1.105202E+00 -3.546048E-04 -4.374537E-03 7.175950E-01 -2.783262E-01 1.443061E+00
4.878480E-01 1.057311E-04 3.204035E-04 3.020814E-01 -1.830071E-01 -1.029318E+00
8.959900E-02 1.114640E-05 -5.142077E-05 7.749514E-03 6.790937E-01 -1.307667E+00
Cr S
3.342300E-02 1.0000000
Cr P
1.445420E+04 4.400000E-05 -1.500000E-05 4.000000E-06 4.000000E-06
3.421676E+03 3.890000E-04 -1.350000E-04 3.200000E-05 4.000000E-05
1.111387E+03 2.241000E-03 -7.770000E-04 1.850000E-04 2.290000E-04
4.251918E+02 9.821000E-03 -3.427000E-03 8.100000E-04 1.019000E-03
1.802623E+02 3.447100E-02 -1.218900E-02 2.906000E-03 3.602000E-03
8.206117E+01 9.746000E-02 -3.538800E-02 8.391000E-03 1.055000E-02
3.929726E+01 2.119850E-01 -7.991500E-02 1.919300E-02 2.370200E-02
1.941959E+01 3.339900E-01 -1.323350E-01 3.156400E-02 3.998800E-02
9.828899E+00 3.301370E-01 -1.354010E-01 3.341700E-02 4.043700E-02
5.016810E+00 1.522270E-01 3.200800E-02 -1.290700E-02 -1.207400E-02
2.487091E+00 2.042500E-02 3.338490E-01 -9.365900E-02 -1.189390E-01
1.198780E+00 -1.360000E-03 4.617730E-01 -1.499770E-01 -1.781000E-01
5.586950E-01 -1.195000E-03 2.812900E-01 -6.723400E-02 -1.238650E-01
2.089240E-01 -1.970000E-04 4.184300E-02 2.707590E-01 4.297220E-01
8.460800E-02 2.300000E-05 -4.002000E-03 5.758070E-01 6.507860E-01
Cr P
3.325800E-02 1.0000000
Cr D
8.857680E+01 3.621000E-03 -4.122000E-03
2.620450E+01 2.576600E-02 -2.930700E-02
9.517470E+00 9.755600E-02 -1.150620E-01
3.822480E+00 2.363120E-01 -2.730680E-01
1.575120E+00 3.582860E-01 -3.144230E-01
6.289280E-01 3.685430E-01 4.209700E-02
2.344240E-01 2.354940E-01 5.914030E-01
Cr D
7.681500E-02 1.0000000
Cr F
2.221100E+00 4.235450E-01
5.231000E-01 7.741140E-01
end
basis "Mn_cc-pVDZ" SPHERICAL
Mn S
3.960805E+06 8.242127E-06 -3.936095E-06 9.462709E-07 -2.095391E-07 -4.121231E-07
5.931155E+05 6.408587E-05 -3.060481E-05 7.360584E-06 -1.629439E-06 -3.282099E-06
1.349768E+05 3.369253E-04 -1.609626E-04 3.869935E-05 -8.570592E-06 -1.667433E-05
3.823067E+04 1.420648E-03 -6.792348E-04 1.635110E-04 -3.619272E-05 -7.369999E-05
1.247154E+04 5.143683E-03 -2.466182E-03 5.941775E-04 -1.316146E-04 -2.529495E-04
4.501743E+03 1.648569E-02 -7.957629E-03 1.927737E-03 -4.266810E-04 -8.801425E-04
1.755212E+03 4.698560E-02 -2.307248E-02 5.641731E-03 -1.250270E-03 -2.365482E-03
7.273039E+02 1.162437E-01 -5.932956E-02 1.487848E-02 -3.294665E-03 -6.926354E-03
3.163678E+02 2.335277E-01 -1.299451E-01 3.414783E-02 -7.581860E-03 -1.393851E-02
1.430098E+02 3.292837E-01 -2.212352E-01 6.405794E-02 -1.422864E-02 -3.143840E-02
6.621805E+01 2.440304E-01 -2.292550E-01 7.557659E-02 -1.693796E-02 -2.625749E-02
2.991896E+01 7.219806E-02 3.580733E-02 -1.946070E-02 4.454298E-03 -1.048313E-02
1.430318E+01 7.687806E-02 5.107602E-01 -2.957874E-01 6.867042E-02 1.856472E-01
6.839451E+00 7.852235E-02 5.008307E-01 -4.521170E-01 1.113335E-01 1.524839E-01
3.012374E+00 1.294109E-02 9.011830E-02 1.224531E-01 -3.900820E-02 7.411368E-02
1.418808E+00 -3.784873E-04 -6.909909E-03 7.169756E-01 -2.215755E-01 -1.018097E+00
6.236240E-01 -2.503203E-05 -1.912925E-04 4.092712E-01 -2.544359E-01 2.980372E-01
1.340980E-01 -2.421517E-05 -6.032312E-04 2.221969E-02 2.865866E-01 1.971989E+00
6.554800E-02 3.462071E-05 5.621608E-04 -9.011202E-03 5.755741E-01 -1.179253E+00
Mn S
2.958400E-02 1.0000000
Mn P
1.620586E+04 4.200000E-05 -1.500000E-05 3.000000E-06 4.000000E-06
3.836274E+03 3.730000E-04 -1.290000E-04 3.000000E-05 4.000000E-05
1.246048E+03 2.149000E-03 -7.480000E-04 1.720000E-04 2.260000E-04
4.767535E+02 9.445000E-03 -3.308000E-03 7.620000E-04 1.013000E-03
2.021895E+02 3.329700E-02 -1.181100E-02 2.726000E-03 3.575000E-03
9.209487E+01 9.475900E-02 -3.453300E-02 7.976000E-03 1.061200E-02
4.414720E+01 2.081440E-01 -7.878500E-02 1.828700E-02 2.390200E-02
2.185468E+01 3.318050E-01 -1.321830E-01 3.077600E-02 4.127900E-02
1.108596E+01 3.331750E-01 -1.371950E-01 3.237300E-02 4.147500E-02
5.674108E+00 1.576010E-01 2.707500E-02 -9.978000E-03 -9.458000E-03
2.823170E+00 2.144500E-02 3.288910E-01 -9.052900E-02 -1.236950E-01
1.368621E+00 -2.558000E-03 4.572800E-01 -1.380040E-01 -1.743920E-01
6.444310E-01 -2.027000E-03 2.889080E-01 -7.796500E-02 -1.291700E-01
2.483820E-01 -3.600000E-04 4.743300E-02 2.295600E-01 4.003480E-01
9.725500E-02 3.400000E-05 -3.522000E-03 5.761220E-01 6.696460E-01
Mn P
3.663300E-02 1.0000000
Mn D
1.006630E+02 3.579000E-03 -3.454000E-03
2.983360E+01 2.582700E-02 -2.492500E-02
1.088940E+01 9.855900E-02 -9.763500E-02
4.393580E+00 2.383270E-01 -2.366920E-01
1.817820E+00 3.587070E-01 -2.923500E-01
7.278270E-01 3.650920E-01 -4.973000E-03
2.712950E-01 2.337380E-01 5.065880E-01
Mn D
8.830900E-02 1.0000000
Mn F
2.703200E+00 4.267760E-01
6.438000E-01 7.697990E-01
end
basis "Fe_cc-pVDZ" SPHERICAL
Fe S
4.316265E+06 8.048803E-06 -4.155954E-06 9.532178E-07 -2.063008E-07 -4.009367E-07
6.463424E+05 6.258306E-05 -3.231401E-05 7.414605E-06 -1.604169E-06 -3.189255E-06
1.470897E+05 3.290239E-04 -1.699525E-04 3.898393E-05 -8.438437E-06 -1.623079E-05
4.166152E+04 1.387355E-03 -7.171369E-04 1.647152E-04 -3.563151E-05 -7.157920E-05
1.359077E+04 5.023256E-03 -2.603625E-03 5.985980E-04 -1.295998E-04 -2.463958E-04
4.905750E+03 1.610140E-02 -8.399109E-03 1.942390E-03 -4.201534E-04 -8.544907E-04
1.912746E+03 4.590034E-02 -2.434109E-02 5.687237E-03 -1.231954E-03 -2.307593E-03
7.926043E+02 1.136154E-01 -6.251948E-02 1.501329E-02 -3.248922E-03 -6.728292E-03
3.448065E+02 2.283869E-01 -1.365929E-01 3.452455E-02 -7.493717E-03 -1.366165E-02
1.558999E+02 3.221159E-01 -2.312707E-01 6.495820E-02 -1.410102E-02 -3.062240E-02
7.223091E+01 2.383661E-01 -2.383734E-01 7.716194E-02 -1.691600E-02 -2.631137E-02
3.272506E+01 7.404667E-02 3.123837E-02 -1.873411E-02 4.218996E-03 -9.760183E-03
1.566762E+01 9.214197E-02 5.086818E-01 -3.009185E-01 6.833810E-02 1.801906E-01
7.503483E+00 9.339790E-02 4.987695E-01 -4.554661E-01 1.098201E-01 1.529634E-01
3.312223E+00 1.573965E-02 9.033552E-02 1.286463E-01 -4.009005E-02 5.505413E-02
1.558471E+00 -4.186682E-04 -6.005337E-03 7.183316E-01 -2.174739E-01 -9.551364E-01
6.839140E-01 5.376318E-05 2.312454E-04 4.051743E-01 -2.465135E-01 2.586813E-01
1.467570E-01 -3.816654E-05 -5.643680E-04 2.168227E-02 2.731435E-01 1.834049E+00
7.058300E-02 4.319603E-05 4.992260E-04 -8.343566E-03 5.748321E-01 -9.333240E-01
Fe S
3.144900E-02 1.0000000
Fe P
1.774569E+04 4.100000E-05 -1.500000E-05 3.000000E-06 5.000000E-06
4.200721E+03 3.690000E-04 -1.300000E-04 2.900000E-05 4.200000E-05
1.364429E+03 2.129000E-03 -7.510000E-04 1.650000E-04 2.410000E-04
5.220806E+02 9.369000E-03 -3.329000E-03 7.340000E-04 1.085000E-03
2.214595E+02 3.309700E-02 -1.191200E-02 2.626000E-03 3.831000E-03
1.009096E+02 9.443100E-02 -3.493300E-02 7.725000E-03 1.142300E-02
4.840115E+01 2.080770E-01 -7.998900E-02 1.773300E-02 2.579200E-02
2.398536E+01 3.323330E-01 -1.346360E-01 3.005500E-02 4.481800E-02
1.218250E+01 3.329870E-01 -1.385980E-01 3.109400E-02 4.459800E-02
6.242298E+00 1.568430E-01 3.027800E-02 -1.004800E-02 -1.117700E-02
3.110944E+00 2.154900E-02 3.332160E-01 -8.830600E-02 -1.381340E-01
1.509958E+00 -2.095000E-03 4.561530E-01 -1.298240E-01 -1.882850E-01
7.108450E-01 -1.739000E-03 2.850510E-01 -7.693700E-02 -1.073990E-01
2.731900E-01 -3.000000E-04 4.614400E-02 2.126610E-01 4.448630E-01
1.042330E-01 2.900000E-05 -3.249000E-03 5.730610E-01 6.402390E-01
Fe P
3.829100E-02 1.0000000
Fe D
1.133440E+02 3.530000E-03 -3.890000E-03
3.364140E+01 2.578400E-02 -2.844200E-02
1.233100E+01 9.911900E-02 -1.124290E-01
4.994780E+00 2.390730E-01 -2.742570E-01
2.072800E+00 3.571990E-01 -3.155460E-01
8.307530E-01 3.621880E-01 5.710900E-02
3.091780E-01 2.364610E-01 5.636040E-01
Fe D
1.001300E-01 1.0000000
Fe F
3.224300E+00 4.222490E-01
7.758000E-01 7.714680E-01
end
basis "Co_cc-pVDZ" SPHERICAL
Co S
4.675675E+06 7.979026E-06 -4.200240E-06 9.592692E-07 -2.028840E-07 -3.863053E-07
7.001615E+05 6.204071E-05 -3.265831E-05 7.461851E-06 -1.577580E-06 -3.068788E-06
1.593373E+05 3.261735E-04 -1.717644E-04 3.923137E-05 -8.298813E-06 -1.564826E-05
4.513046E+04 1.375360E-03 -7.247853E-04 1.657706E-04 -3.504154E-05 -6.883588E-05
1.472238E+04 4.979997E-03 -2.631462E-03 6.024335E-04 -1.274655E-04 -2.377367E-04
5.314222E+03 1.596434E-02 -8.489272E-03 1.955217E-03 -4.132695E-04 -8.213173E-04
2.072018E+03 4.552086E-02 -2.460619E-02 5.726326E-03 -1.212261E-03 -2.229630E-03
8.586188E+02 1.127385E-01 -6.322059E-02 1.512984E-02 -3.199318E-03 -6.467841E-03
3.735497E+02 2.268262E-01 -1.381957E-01 3.483973E-02 -7.390972E-03 -1.325463E-02
1.689229E+02 3.203074E-01 -2.340680E-01 6.570351E-02 -1.393649E-02 -2.946686E-02
7.829639E+01 2.374021E-01 -2.415002E-01 7.831503E-02 -1.678575E-02 -2.599066E-02
3.552123E+01 7.477686E-02 3.035312E-02 -1.877037E-02 4.149856E-03 -8.499807E-03
1.704144E+01 9.581872E-02 5.101341E-01 -3.062663E-01 6.797646E-02 1.727316E-01
8.173000E+00 9.649911E-02 4.974939E-01 -4.566429E-01 1.075807E-01 1.512189E-01
3.610318E+00 1.623362E-02 8.970746E-02 1.378169E-01 -4.166022E-02 3.554509E-02
1.697047E+00 -4.535497E-04 -5.941034E-03 7.193676E-01 -2.128044E-01 -8.829353E-01
7.435320E-01 5.113519E-05 2.175362E-04 3.992579E-01 -2.381360E-01 2.143530E-01
1.583440E-01 -4.174508E-05 -5.480155E-04 2.079933E-02 2.650788E-01 1.711865E+00
7.503600E-02 4.027577E-05 4.525804E-04 -7.820663E-03 5.722774E-01 -7.140037E-01
Co S
3.309100E-02 1.0000000
Co P
1.926778E+04 4.100000E-05 -1.500000E-05 -3.000000E-06 5.000000E-06
4.560986E+03 3.690000E-04 -1.310000E-04 -2.900000E-05 4.500000E-05
1.481436E+03 2.128000E-03 -7.580000E-04 -1.670000E-04 2.550000E-04
5.668671E+02 9.372000E-03 -3.363000E-03 -7.420000E-04 1.144000E-03
2.404910E+02 3.315500E-02 -1.205400E-02 -2.662000E-03 4.061000E-03
1.096105E+02 9.475200E-02 -3.542400E-02 -7.841000E-03 1.209500E-02
5.259491E+01 2.090930E-01 -8.128700E-02 -1.805100E-02 2.747600E-02
2.608361E+01 3.337220E-01 -1.369080E-01 -3.058000E-02 4.755700E-02
1.326143E+01 3.322080E-01 -1.390190E-01 -3.131200E-02 4.730200E-02
6.799778E+00 1.546130E-01 3.546800E-02 1.131100E-02 -1.441800E-02
3.393414E+00 2.090200E-02 3.384980E-01 8.999000E-02 -1.500620E-01
1.648766E+00 -2.024000E-03 4.544330E-01 1.307330E-01 -1.990920E-01
7.762820E-01 -1.697000E-03 2.797930E-01 7.180800E-02 -7.978300E-02
2.980030E-01 -2.800000E-04 4.477600E-02 -2.216580E-01 4.590350E-01
1.136180E-01 2.600000E-05 -3.151000E-03 -5.710250E-01 6.174950E-01
Co P
4.162400E-02 1.0000000
Co D
1.262640E+02 3.510000E-03 -4.067000E-03
3.752260E+01 2.588400E-02 -3.005300E-02
1.380210E+01 1.000580E-01 -1.196200E-01
5.609270E+00 2.405470E-01 -2.915130E-01
2.333690E+00 3.568430E-01 -3.180480E-01
9.364150E-01 3.595790E-01 9.169800E-02
3.482370E-01 2.366290E-01 5.608230E-01
Co D
1.123530E-01 1.0000000
Co F
3.772400E+00 4.239660E-01
9.170000E-01 7.684290E-01
end
basis "Ni_cc-pVDZ" SPHERICAL
Ni S
5.045991E+06 8.208996E-06 -3.657849E-06 9.594149E-07 -2.013753E-07 -3.924245E-07
7.556142E+05 6.382884E-05 -2.844094E-05 7.462614E-06 -1.565832E-06 -3.113909E-06
1.719568E+05 3.355800E-04 -1.495928E-04 3.923843E-05 -8.237182E-06 -1.590447E-05
4.870479E+04 1.415075E-03 -6.313009E-04 1.657868E-04 -3.478105E-05 -6.981394E-05
1.588841E+04 5.124444E-03 -2.293052E-03 6.025905E-04 -1.265265E-04 -2.417848E-04
5.735123E+03 1.643256E-02 -7.405123E-03 1.955662E-03 -4.102589E-04 -8.326195E-04
2.236137E+03 4.689398E-02 -2.152032E-02 5.730391E-03 -1.203834E-03 -2.270294E-03
9.266468E+02 1.163534E-01 -5.560974E-02 1.514756E-02 -3.179062E-03 -6.557427E-03
4.031743E+02 2.350511E-01 -1.230176E-01 3.493499E-02 -7.353828E-03 -1.354288E-02
1.823476E+02 3.350184E-01 -2.130104E-01 6.598072E-02 -1.389022E-02 -2.989768E-02
8.454885E+01 2.534779E-01 -2.265837E-01 7.893083E-02 -1.677875E-02 -2.693106E-02
3.839634E+01 7.300901E-02 3.546796E-02 -1.906249E-02 4.163378E-03 -7.827693E-03
1.845859E+01 6.184244E-02 5.181697E-01 -3.095921E-01 6.814703E-02 1.741667E-01
8.863548E+00 6.302956E-02 5.025630E-01 -4.558610E-01 1.061029E-01 1.595468E-01
3.916227E+00 1.008063E-02 8.955674E-02 1.482931E-01 -4.339980E-02 1.995550E-02
1.838870E+00 -2.244528E-04 -7.031311E-03 7.134039E-01 -2.094950E-01 -8.897000E-01
8.043620E-01 -5.932767E-05 -4.339167E-04 3.976063E-01 -2.310271E-01 2.486892E-01
1.697970E-01 -1.158562E-05 -5.831711E-04 2.295523E-02 2.590532E-01 1.613012E+00
7.930600E-02 8.115109E-06 4.228788E-04 -9.151758E-03 5.691426E-01 -5.990277E-01
Ni S
3.467700E-02 1.0000000
Ni P
2.102792E+04 4.100000E-05 -1.500000E-05 3.000000E-06 6.000000E-06
4.977560E+03 3.630000E-04 -1.290000E-04 2.600000E-05 5.300000E-05
1.616740E+03 2.097000E-03 -7.490000E-04 1.520000E-04 3.050000E-04
6.186718E+02 9.250000E-03 -3.328000E-03 6.780000E-04 1.364000E-03
2.625183E+02 3.279600E-02 -1.194700E-02 2.427000E-03 4.876000E-03
1.196907E+02 9.400400E-02 -3.524200E-02 7.201000E-03 1.450300E-02
5.746585E+01 2.082800E-01 -8.120400E-02 1.657800E-02 3.329600E-02
2.852829E+01 3.336540E-01 -1.374930E-01 2.839200E-02 5.748200E-02
1.452148E+01 3.329040E-01 -1.392260E-01 2.859900E-02 5.870200E-02
7.453850E+00 1.553720E-01 3.601600E-02 -1.013200E-02 -1.990400E-02
3.723553E+00 2.085900E-02 3.391280E-01 -8.291200E-02 -1.946950E-01
1.809813E+00 -2.440000E-03 4.504720E-01 -1.159980E-01 -2.396130E-01
8.513360E-01 -1.998000E-03 2.817830E-01 -7.279500E-02 -2.232000E-03
3.248140E-01 -3.380000E-04 4.789800E-02 1.956400E-01 5.214350E-01
1.195220E-01 3.500000E-05 -2.987000E-03 5.670990E-01 5.455400E-01
Ni P
4.236600E-02 1.0000000
Ni D
1.402527E+02 3.376000E-03 -3.495000E-03
4.172610E+01 2.514100E-02 -2.601500E-02
1.539810E+01 9.774600E-02 -1.038760E-01
6.277100E+00 2.347090E-01 -2.520700E-01
2.618500E+00 3.469450E-01 -2.945800E-01
1.052600E+00 3.510680E-01 1.152000E-03
3.916000E-01 2.502550E-01 4.385890E-01
Ni D
1.262000E-01 1.0000000
Ni F
4.345500E+00 4.174290E-01
1.068000E+00 7.714830E-01
end
basis "Cu_cc-pVDZ" SPHERICAL
Cu S
5.430321E+06 7.801026E-06 -4.404706E-06 9.704682E-07 -1.959354E-07 -3.532229E-07
8.131665E+05 6.065666E-05 -3.424801E-05 7.549245E-06 -1.523472E-06 -2.798812E-06
1.850544E+05 3.188964E-04 -1.801238E-04 3.968892E-05 -8.014808E-06 -1.432517E-05
5.241466E+04 1.344687E-03 -7.600455E-04 1.677200E-04 -3.383992E-05 -6.270946E-05
1.709868E+04 4.869050E-03 -2.759348E-03 6.095101E-04 -1.231191E-04 -2.179490E-04
6.171994E+03 1.561013E-02 -8.900970E-03 1.978846E-03 -3.992085E-04 -7.474316E-04
2.406481E+03 4.452077E-02 -2.579378E-02 5.798049E-03 -1.171900E-03 -2.049271E-03
9.972584E+02 1.103111E-01 -6.623861E-02 1.534158E-02 -3.096141E-03 -5.885203E-03
4.339289E+02 2.220342E-01 -1.445927E-01 3.540484E-02 -7.171993E-03 -1.226885E-02
1.962869E+02 3.133739E-01 -2.440110E-01 6.702098E-02 -1.356621E-02 -2.683147E-02
9.104280E+01 2.315121E-01 -2.504837E-01 8.026945E-02 -1.643989E-02 -2.479261E-02
4.138425E+01 7.640920E-02 2.852577E-02 -1.927231E-02 4.107628E-03 -5.984746E-03
1.993278E+01 1.103818E-01 5.115874E-01 -3.160129E-01 6.693964E-02 1.557124E-01
9.581891E+00 1.094372E-01 4.928061E-01 -4.573162E-01 1.028221E-01 1.436683E-01
4.234516E+00 1.836311E-02 8.788437E-02 1.550841E-01 -4.422945E-02 8.374103E-03
1.985814E+00 -6.043084E-04 -5.820281E-03 7.202872E-01 -2.031191E-01 -7.460711E-01
8.670830E-01 5.092245E-05 2.013508E-04 3.885122E-01 -2.230022E-01 1.244367E-01
1.813390E-01 -5.540730E-05 -5.182553E-04 1.924326E-02 2.517975E-01 1.510110E+00
8.365700E-02 3.969482E-05 3.731503E-04 -7.103807E-03 5.650091E-01 -3.477122E-01
Cu S
3.626700E-02 1.0000000
Cu P
2.276057E+04 4.000000E-05 -1.500000E-05 3.000000E-06 5.000000E-06
5.387679E+03 3.610000E-04 -1.310000E-04 2.500000E-05 4.900000E-05
1.749945E+03 2.083000E-03 -7.550000E-04 1.470000E-04 2.780000E-04
6.696653E+02 9.197000E-03 -3.359000E-03 6.560000E-04 1.253000E-03
2.841948E+02 3.266000E-02 -1.208100E-02 2.351000E-03 4.447000E-03
1.296077E+02 9.379500E-02 -3.570300E-02 7.004000E-03 1.337000E-02
6.225415E+01 2.082740E-01 -8.250200E-02 1.613100E-02 3.046900E-02
3.092964E+01 3.339930E-01 -1.398900E-01 2.777000E-02 5.344700E-02
1.575827E+01 3.324930E-01 -1.407290E-01 2.756700E-02 5.263900E-02
8.094211E+00 1.547280E-01 3.876600E-02 -1.011500E-02 -1.688100E-02
4.046921E+00 2.127100E-02 3.426950E-01 -8.100900E-02 -1.794480E-01
1.967869E+00 -1.690000E-03 4.523100E-01 -1.104090E-01 -2.095880E-01
9.252950E-01 -1.516000E-03 2.770540E-01 -7.173200E-02 -3.963300E-02
3.529920E-01 -2.420000E-04 4.388500E-02 1.879300E-01 5.021300E-01
1.273070E-01 2.300000E-05 -2.802000E-03 5.646290E-01 5.811110E-01
Cu P
4.435600E-02 1.0000000
Cu D
1.738970E+02 2.700000E-03 -3.363000E-03
5.188690E+01 2.090900E-02 -2.607900E-02
1.934190E+01 8.440800E-02 -1.082310E-01
7.975720E+00 2.139990E-01 -2.822170E-01
3.398230E+00 3.359800E-01 -3.471900E-01
1.409320E+00 3.573010E-01 2.671100E-02
5.488580E-01 2.645780E-01 4.920470E-01
Cu D
1.901990E-01 1.0000000
Cu F
5.028600E+00 4.242800E-01
1.259400E+00 7.630250E-01
end
basis "Zn_cc-pVDZ" SPHERICAL
Zn S
5.820021E+06 8.549241E-06 -2.640069E-06 9.967103E-07 1.995818E-07 -5.435910E-07
8.715234E+05 6.647410E-05 -2.052720E-05 7.754163E-06 1.552973E-06 -4.336894E-06
1.983350E+05 3.494962E-04 -1.079859E-04 4.076019E-05 8.161259E-06 -2.197572E-05
5.617631E+04 1.473832E-03 -4.558577E-04 1.722811E-04 3.450747E-05 -9.747392E-05
1.832582E+04 5.338330E-03 -1.657758E-03 6.259370E-04 1.253275E-04 -3.331615E-04
6.614955E+03 1.712708E-02 -5.368492E-03 2.032855E-03 4.072990E-04 -1.166192E-03
2.579199E+03 4.894085E-02 -1.571249E-02 5.954646E-03 1.192734E-03 -3.119308E-03
1.068849E+03 1.217934E-01 -4.122558E-02 1.576640E-02 3.163140E-03 -9.239504E-03
4.651045E+02 2.476589E-01 -9.406459E-02 3.637638E-02 7.303942E-03 -1.855471E-02
2.104130E+02 3.582431E-01 -1.719954E-01 6.892343E-02 1.391279E-02 -4.281189E-02
9.761629E+01 2.798174E-01 -1.958523E-01 8.238093E-02 1.670620E-02 -3.571095E-02
4.438020E+01 6.857491E-02 4.532907E-02 -2.011360E-02 -4.035586E-03 -1.638350E-02
2.142308E+01 -1.311092E-03 5.244442E-01 -3.252526E-01 -6.968861E-02 2.644664E-01
1.030891E+01 1.914001E-03 5.006142E-01 -4.602899E-01 -1.030105E-01 2.086588E-01
4.553645E+00 -8.759220E-04 8.945527E-02 1.635546E-01 4.471442E-02 -1.774382E-02
2.132821E+00 3.740096E-04 -2.146262E-03 7.297118E-01 2.150027E-01 -1.353873E+00
9.296970E-01 -1.401399E-04 2.112113E-03 3.769751E-01 2.220163E-01 8.182926E-01
1.921470E-01 4.757132E-05 -4.133980E-04 1.433224E-02 -3.114776E-01 1.695036E+00
8.759500E-02 -3.642711E-05 3.209752E-04 -6.671210E-03 -5.693429E-01 -1.388656E+00
Zn S
3.770200E-02 1.0000000
Zn P
2.441198E+04 4.100000E-05 -1.500000E-05 3.000000E-06 5.000000E-06
5.778518E+03 3.610000E-04 -1.350000E-04 2.500000E-05 4.200000E-05
1.876862E+03 2.088000E-03 -7.820000E-04 1.440000E-04 2.380000E-04
7.182361E+02 9.221000E-03 -3.478000E-03 6.450000E-04 1.088000E-03
3.048327E+02 3.277300E-02 -1.252000E-02 2.311000E-03 3.821000E-03
1.390453E+02 9.417900E-02 -3.701600E-02 6.898000E-03 1.164400E-02
6.680417E+01 2.091320E-01 -8.555900E-02 1.588200E-02 2.616700E-02
3.320699E+01 3.345690E-01 -1.447180E-01 2.735000E-02 4.675000E-02
1.692816E+01 3.303590E-01 -1.434420E-01 2.662100E-02 4.330900E-02
8.696229E+00 1.523470E-01 4.359500E-02 -1.085800E-02 -1.342900E-02
4.350510E+00 2.298400E-02 3.488880E-01 -7.985300E-02 -1.538970E-01
2.116523E+00 1.607000E-03 4.538650E-01 -1.061270E-01 -1.674130E-01
9.953870E-01 4.680000E-04 2.685940E-01 -6.888300E-02 -8.499500E-02
3.781120E-01 6.600000E-05 3.886800E-02 1.843850E-01 4.508130E-01
1.345790E-01 -2.000000E-06 -2.492000E-03 5.617880E-01 6.408690E-01
Zn P
4.628200E-02 1.0000000
Zn D
2.056177E+02 2.342000E-03 3.279000E-03
6.144981E+01 1.860600E-02 2.617600E-02
2.305689E+01 7.710200E-02 1.113670E-01
9.577739E+00 2.020260E-01 3.045810E-01
4.133734E+00 3.294540E-01 3.862990E-01
1.747518E+00 3.609760E-01 -5.837500E-02
6.995600E-01 2.716570E-01 -5.388760E-01
Zn D
2.516080E-01 1.0000000
Zn F
5.734400E+00 4.311320E-01
1.461500E+00 7.546420E-01
end
basis "Ga_cc-pVDZ" SPHERICAL
Ga S
485130.0000000 0.0002068 -0.0000643 0.0000245 -0.0000057
72719.0000000 0.0016047 -0.0004954 0.0001895 -0.0000440
16552.0000000 0.0083402 -0.0026208 0.0009964 -0.0002305
4687.8000000 0.0340248 -0.0106839 0.0041082 -0.0009544
1529.1000000 0.1111699 -0.0374123 0.0142938 -0.0033055
551.8100000 0.2753930 -0.1009636 0.0398034 -0.0092888
215.1800000 0.4212628 -0.2145141 0.0855940 -0.0198644
88.1740000 0.2738906 -0.1752297 0.0796305 -0.0190888
27.1540000 0.0283720 0.4831599 -0.2939107 0.0732356
11.5030000 -0.0062931 0.6323677 -0.5263914 0.1341526
3.3018000 0.0020606 0.0684942 0.5864249 -0.1831929
1.3314000 -0.0009269 -0.0118712 0.6726347 -0.3571308
0.1931600 0.0002273 0.0026652 0.0276123 0.6246013
Ga S
0.0708950 1.0000000
Ga P
3248.6000000 0.0015260 -0.0005803 0.0000950
769.9700000 0.0127486 -0.0048647 0.0007832
248.2000000 0.0633742 -0.0248394 0.0040855
93.3640000 0.2065775 -0.0841759 0.0135987
38.2510000 0.4092963 -0.1800885 0.0302695
16.4220000 0.3919183 -0.1585555 0.0241790
6.7918000 0.1029441 0.2355376 -0.0423777
2.8336000 -0.0007203 0.5820587 -0.1265661
1.1062000 0.0020950 0.3366619 -0.0499444
0.2225000 -0.0003290 0.0171912 0.4494199
Ga P
0.0617720 1.0000000
Ga D
65.3370000 0.0273825
18.4970000 0.1510805
6.3150000 0.3749217
2.1635000 0.4750799
0.6667500 0.2982750
Ga D
0.1884000 1.0000000
end
basis "Ge_cc-pVDZ" SPHERICAL
Ge S
521800.0000000 0.0002045 -0.0000638 0.0000246 -0.0000063
78214.0000000 0.0015868 -0.0004916 0.0001900 -0.0000486
17803.0000000 0.0082480 -0.0026002 0.0009993 -0.0002553
5041.9000000 0.0336649 -0.0106080 0.0041200 -0.0010560
1644.5000000 0.1101249 -0.0371602 0.0143557 -0.0036674
593.4300000 0.2735607 -0.1005790 0.0400375 -0.0103053
231.3600000 0.4210670 -0.2143977 0.0865794 -0.0222200
94.7620000 0.2766791 -0.1782617 0.0815861 -0.0215275
29.2740000 0.0292180 0.4777404 -0.2934770 0.0806752
12.4500000 -0.0065903 0.6355983 -0.5367983 0.1524958
3.6463000 0.0022430 0.0722174 0.5637985 -0.1980528
1.5025000 -0.0010382 -0.0127265 0.6947182 -0.4073954
0.2450300 0.0002695 0.0029608 0.0315730 0.6477288
Ge S
0.0915940 1.0000000
Ge P
3568.1000000 0.0014591 -0.0005630 0.0001115
845.7200000 0.0122176 -0.0047354 0.0009212
272.7400000 0.0610490 -0.0242643 0.0048273
102.6800000 0.2008039 -0.0830900 0.0162272
42.1480000 0.4038942 -0.1800247 0.0366354
18.1490000 0.3970027 -0.1663295 0.0307867
7.5934000 0.1105481 0.2193717 -0.0480643
3.1964000 0.0000768 0.5820239 -0.1559804
1.2743000 0.0021263 0.3477720 -0.0632370
0.2825800 -0.0003744 0.0192455 0.5040819
Ge P
0.0840900 1.0000000
Ge D
74.7620000 0.0257684
21.3020000 0.1454421
7.3436000 0.3713721
2.5651000 0.4800002
0.8197000 0.2896800
Ge D
0.2470000 1.0000000
end
basis "As_cc-pVDZ" SPHERICAL
As S
559583.7900000 0.0002024 -0.0000634 0.0000246 -0.0000068
83879.3300000 0.0015709 -0.0004883 0.0001907 -0.0000525
19092.6680000 0.0081662 -0.0025821 0.0010031 -0.0002756
5407.3925000 0.0333399 -0.0105402 0.0041353 -0.0011389
1763.7559000 0.1091726 -0.0369325 0.0144259 -0.0039646
636.4567200 0.2718853 -0.1002355 0.0402962 -0.0111423
248.0884300 0.4208509 -0.2142948 0.0875670 -0.0241991
101.5785100 0.2792257 -0.1810526 0.0835178 -0.0236339
31.4755130 0.0300301 0.4725410 -0.2932935 0.0866317
13.4372820 -0.0068804 0.6386194 -0.5470520 0.1685839
4.0086900 0.0024240 0.0758107 0.5438738 -0.2091425
1.6849290 -0.0011491 -0.0135278 0.7143591 -0.4500918
0.3000190 0.0003095 0.0031970 0.0353443 0.6603978
As S
0.1135870 1.0000000
As P
3886.3564000 0.0014097 -0.0005519 0.0001236
921.2020100 0.0118277 -0.0046550 0.0010240
297.1931900 0.0593280 -0.0239176 0.0053805
111.9750800 0.1965115 -0.0825627 0.0182443
46.0346210 0.3997891 -0.1806791 0.0415979
19.8741940 0.4004653 -0.1724848 0.0362998
8.3860880 0.1164196 0.2086700 -0.0523569
3.5587280 0.0006918 0.5823622 -0.1791667
1.4472820 0.0021633 0.3537465 -0.0740477
0.3477790 -0.0004150 0.0206439 0.5358094
As P
0.1076990 1.0000000
As D
84.4242340 0.0245288
24.1815890 0.1411340
8.4017770 0.3687579
2.9805020 0.4840626
0.9790030 0.2824434
As D
0.3098000 1.0000000
end
basis "Se_cc-pVDZ" SPHERICAL
Se S
598990.0000000 0.0002004 -0.0000629 0.0000247 -0.0000072
89783.0000000 0.0015554 -0.0004850 0.0001913 -0.0000559
20435.0000000 0.0080872 -0.0025644 0.0010068 -0.0002938
5786.9000000 0.0330344 -0.0104761 0.0041514 -0.0012136
1887.3000000 0.1082924 -0.0367223 0.0144991 -0.0042340
680.9700000 0.2703361 -0.0999225 0.0405658 -0.0119035
265.3900000 0.4206236 -0.2141973 0.0885364 -0.0260206
108.6300000 0.2815922 -0.1836593 0.0854212 -0.0256148
33.7600000 0.0308110 0.4675454 -0.2932581 0.0919427
14.4650000 -0.0071617 0.6414740 -0.5570727 0.1838700
4.3890000 0.0026022 0.0792569 0.5261436 -0.2188461
1.8783000 -0.0012583 -0.0142697 0.7320371 -0.4896524
0.3585900 0.0003465 0.0033792 0.0388246 0.6775818
Se S
0.1364900 1.0000000
Se P
4135.6000000 0.0014127 -0.0005610 0.0001366
980.3400000 0.0118588 -0.0047340 0.0011308
316.3500000 0.0595153 -0.0243504 0.0059581
119.2500000 0.1972201 -0.0841071 0.0201866
49.0680000 0.4007439 -0.1841384 0.0461939
21.2120000 0.3994740 -0.1735004 0.0394050
8.9462000 0.1153364 0.2167263 -0.0592846
3.8236000 0.0002219 0.5850099 -0.2014663
1.5883000 0.0022838 0.3416816 -0.0687821
0.4096900 -0.0004756 0.0199125 0.5595944
Se P
0.1245900 1.0000000
Se D
94.4720000 0.0234982
27.1800000 0.1375183
9.5068000 0.3664824
3.4168000 0.4874717
1.1479000 0.2765769
Se D
0.3682000 1.0000000
end
basis "Br_cc-pVDZ" SPHERICAL
Br S
640100.0000000 0.0001984 -0.0000625 0.0000248 -0.0000076
95938.0000000 0.0015400 -0.0004816 0.0001919 -0.0000588
21833.0000000 0.0080096 -0.0025466 0.0010100 -0.0003092
6181.9000000 0.0327341 -0.0104112 0.0041659 -0.0012766
2015.7000000 0.1074480 -0.0365179 0.0145683 -0.0044634
727.1000000 0.2688946 -0.0996295 0.0408345 -0.0125575
283.2800000 0.4204411 -0.2141310 0.0894859 -0.0276145
115.9100000 0.2838041 -0.1860911 0.0872786 -0.0273945
36.1240000 0.0315455 0.4628261 -0.2933644 0.0964094
15.5320000 -0.0074268 0.6441141 -0.5667109 0.1976871
4.7857000 0.0027728 0.0825502 0.5105658 -0.2266693
2.0817000 -0.0013635 -0.0149694 0.7477214 -0.5241165
0.4202800 0.0003812 0.0035288 0.0421512 0.6889865
Br S
0.1606900 1.0000000
Br P
4340.8000000 0.0014448 -0.0005819 0.0001518
1028.9000000 0.0121288 -0.0049065 0.0012563
332.0200000 0.0608077 -0.0252514 0.0066224
125.1600000 0.2009358 -0.0869445 0.0223816
51.5110000 0.4047419 -0.1893422 0.0509717
22.2810000 0.3957151 -0.1710882 0.0414009
9.3417000 0.1102213 0.2368755 -0.0703970
4.0132000 -0.0009090 0.5898400 -0.2232540
1.7002000 0.0024832 0.3171944 -0.0564179
0.4719400 -0.0005744 0.0179833 0.5808079
Br P
0.1442100 1.0000000
Br D
104.8300000 0.0226583
30.2720000 0.1345895
10.6490000 0.3647181
3.8696000 0.4904196
1.3239000 0.2713885
Br D
0.4098000 1.0000000
end
basis "Kr_cc-pVDZ" SPHERICAL
Kr S
681358.8200000 0.0001969 -0.0000622 0.0000249 -0.0000079
102126.4800000 0.0015286 -0.0004794 0.0001928 -0.0000614
23243.7100000 0.0079500 -0.0025341 0.0010149 -0.0003230
6582.0073000 0.0324938 -0.0103636 0.0041857 -0.0013330
2146.4286000 0.1067240 -0.0363516 0.0146459 -0.0046672
774.3378200 0.2675701 -0.0993737 0.0411070 -0.0131352
301.6702000 0.4201851 -0.2140610 0.0903955 -0.0290342
123.4118400 0.2858015 -0.1883192 0.0890623 -0.0290173
38.5675510 0.0322461 0.4583816 -0.2935718 0.1002664
16.6373790 -0.0076828 0.6465664 -0.5759698 0.2103818
5.1987950 0.0029393 0.0856579 0.4968578 -0.2332471
2.2948140 -0.0014662 -0.0156123 0.7616895 -0.5546497
0.4852110 0.0004144 0.0036490 0.0453267 0.6969522
Kr S
0.1862700 1.0000000
Kr P
4474.2699000 0.0015195 -0.0006208 0.0001701
1060.5790000 0.0127424 -0.0052212 0.0014064
342.2081200 0.0636465 -0.0268463 0.0073963
128.9984200 0.2085635 -0.0915823 0.0248254
53.0872220 0.4122423 -0.1968164 0.0557155
22.9594250 0.3878103 -0.1634750 0.0412132
9.5073000 0.1003820 0.2738204 -0.0876057
4.0830550 -0.0025078 0.5981592 -0.2440586
1.7504460 0.0027139 0.2750453 -0.0295007
0.5291900 -0.0006977 0.0127706 0.6012295
Kr P
0.1643690 1.0000000
Kr D
115.5253200 0.0219557
33.4652460 0.1321620
11.8304590 0.3633484
4.3397710 0.4929582
1.5075240 0.2667560
Kr D
0.5030000 1.0000000
end
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