/usr/share/nwchem/libraries/aug-cc-pvqz is in nwchem-data 6.6+r27746-2.
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# 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).
# Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
# Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr. J. Chem. Phys., 110, 7667 (1999)
#
# Elements References
# -------- ---------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
# B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
# 6796 (1992).
# Al - Cl: 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)
#
basis "H_aug-cc-pVQZ" SPHERICAL
H S
82.6400000 0.0020060
12.4100000 0.0153430
2.8240000 0.0755790
H S
0.7977000 1.0000000
H S
0.2581000 1.0000000
H S
0.0898900 1.0000000
H S
0.0236300 1.0000000
H P
2.2920000 1.0000000
H P
0.8380000 1.0000000
H P
0.2920000 1.0000000
H P
0.0848000 1.0000000
H D
2.0620000 1.0000000
H D
0.6620000 1.0000000
H D
0.1900000 1.0000000
H F
1.3970000 1.0000000
H F
0.3600000 1.0000000
end
basis "He_aug-cc-pVQZ" SPHERICAL
He S
528.5000000 0.0009400
79.3100000 0.0072140
18.0500000 0.0359750
5.0850000 0.1277820
He S
1.6090000 1.0000000
He S
0.5363000 1.0000000
He S
0.1833000 1.0000000
He S
0.0481900 1.0000000
He P
5.9940000 1.0000000
He P
1.7450000 1.0000000
He P
0.5600000 1.0000000
He P
0.1626000 1.0000000
He D
4.2990000 1.0000000
He D
1.2230000 1.0000000
He D
0.3510000 1.0000000
He F
2.6800000 1.0000000
He F
0.6906000 1.0000000
end
basis "Li_aug-cc-pVQZ" SPHERICAL
Li S
6601.0000000 0.0001170 -0.0000180
989.7000000 0.0009110 -0.0001420
225.7000000 0.0047280 -0.0007410
64.2900000 0.0191970 -0.0030200
21.1800000 0.0630470 -0.0101230
7.7240000 0.1632080 -0.0270940
3.0030000 0.3148270 -0.0573590
1.2120000 0.3939360 -0.0938950
0.4930000 0.1969180 -0.1210910
Li S
0.0951500 1.0000000
Li S
0.0479100 1.0000000
Li S
0.0222000 1.0000000
Li S
0.0063600 1.0000000
Li P
6.2500000 0.0033880
1.3700000 0.0193160
0.3672000 0.0791040
Li P
0.1192000 1.0000000
Li P
0.0447400 1.0000000
Li P
0.0179500 1.0000000
Li P
0.0075600 1.0000000
Li D
0.3440000 1.0000000
Li D
0.1530000 1.0000000
Li D
0.0680000 1.0000000
Li D
0.0266000 1.0000000
Li F
0.2460000 1.0000000
Li F
0.1292000 1.0000000
Li F
0.0552000 1.0000000
Li G
0.2380000 1.0000000
Li G
0.1050000 1.0000000
end
basis "Be_aug-cc-pVQZ" SPHERICAL
Be S
14630.0000000 0.0000920 -0.0000170
2191.0000000 0.0007130 -0.0001300
498.2000000 0.0037350 -0.0006790
140.9000000 0.0154680 -0.0028570
45.8600000 0.0528740 -0.0098130
16.4700000 0.1456940 -0.0286090
6.3190000 0.3026810 -0.0637600
2.5350000 0.4049360 -0.1172310
1.0350000 0.2223870 -0.1212020
Be S
0.2528000 1.0000000
Be S
0.1052000 1.0000000
Be S
0.0426100 1.0000000
Be S
0.0143900 1.0000000
Be P
14.0300000 0.0040990
3.1680000 0.0256260
0.9024000 0.1037680
Be P
0.3036000 1.0000000
Be P
0.1130000 1.0000000
Be P
0.0428600 1.0000000
Be P
0.0065000 1.0000000
Be D
1.0720000 1.0000000
Be D
0.4410000 1.0000000
Be D
0.1811000 1.0000000
Be D
0.0554000 1.0000000
Be F
0.4810000 1.0000000
Be F
0.2550000 1.0000000
Be F
0.0930000 1.0000000
Be G
0.4150000 1.0000000
Be G
0.1834000 1.0000000
end
basis "B_aug-cc-pVQZ" SPHERICAL
B S
23870.0000000 0.0000880 -0.0000180
3575.0000000 0.0006870 -0.0001390
812.8000000 0.0036000 -0.0007250
229.7000000 0.0149490 -0.0030630
74.6900000 0.0514350 -0.0105810
26.8100000 0.1433020 -0.0313650
10.3200000 0.3009350 -0.0710120
4.1780000 0.4035260 -0.1321030
1.7270000 0.2253400 -0.1230720
B S
0.4704000 1.0000000
B S
0.1896000 1.0000000
B S
0.0739400 1.0000000
B S
0.0272100 1.0000000
B P
22.2600000 0.0050950
5.0580000 0.0332060
1.4870000 0.1323140
B P
0.5071000 1.0000000
B P
0.1812000 1.0000000
B P
0.0646300 1.0000000
B P
0.0187800 1.0000000
B D
1.1100000 1.0000000
B D
0.4020000 1.0000000
B D
0.1450000 1.0000000
B D
0.0466000 1.0000000
B F
0.8820000 1.0000000
B F
0.3110000 1.0000000
B F
0.1130000 1.0000000
B G
0.6730000 1.0000000
B G
0.2730000 1.0000000
end
basis "C_aug-cc-pVQZ" SPHERICAL
C S
33980.0000000 0.0000910 -0.0000190
5089.0000000 0.0007040 -0.0001510
1157.0000000 0.0036930 -0.0007850
326.6000000 0.0153600 -0.0033240
106.1000000 0.0529290 -0.0115120
38.1100000 0.1470430 -0.0341600
14.7500000 0.3056310 -0.0771730
6.0350000 0.3993450 -0.1414930
2.5300000 0.2170510 -0.1180190
C S
0.7355000 1.0000000
C S
0.2905000 1.0000000
C S
0.1111000 1.0000000
C S
0.0414500 1.0000000
C P
34.5100000 0.0053780
7.9150000 0.0361320
2.3680000 0.1424930
C P
0.8132000 1.0000000
C P
0.2890000 1.0000000
C P
0.1007000 1.0000000
C P
0.0321800 1.0000000
C D
1.8480000 1.0000000
C D
0.6490000 1.0000000
C D
0.2280000 1.0000000
C D
0.0766000 1.0000000
C F
1.4190000 1.0000000
C F
0.4850000 1.0000000
C F
0.1870000 1.0000000
C G
1.0110000 1.0000000
C G
0.4240000 1.0000000
end
basis "N_aug-cc-pVQZ" SPHERICAL
N S
45840.0000000 0.0000920 -0.0000200
6868.0000000 0.0007170 -0.0001590
1563.0000000 0.0037490 -0.0008240
442.4000000 0.0155320 -0.0034780
144.3000000 0.0531460 -0.0119660
52.1800000 0.1467870 -0.0353880
20.3400000 0.3046630 -0.0800770
8.3810000 0.3976840 -0.1467220
3.5290000 0.2176410 -0.1163600
N S
1.0540000 1.0000000
N S
0.4118000 1.0000000
N S
0.1552000 1.0000000
N S
0.0546400 1.0000000
N P
49.3300000 0.0055330
11.3700000 0.0379620
3.4350000 0.1490280
N P
1.1820000 1.0000000
N P
0.4173000 1.0000000
N P
0.1428000 1.0000000
N P
0.0440200 1.0000000
N D
2.8370000 1.0000000
N D
0.9680000 1.0000000
N D
0.3350000 1.0000000
N D
0.1110000 1.0000000
N F
2.0270000 1.0000000
N F
0.6850000 1.0000000
N F
0.2450000 1.0000000
N G
1.4270000 1.0000000
N G
0.5590000 1.0000000
end
basis "O_aug-cc-pVQZ" SPHERICAL
O S
61420.0000000 0.0000900 -0.0000200
9199.0000000 0.0006980 -0.0001590
2091.0000000 0.0036640 -0.0008290
590.9000000 0.0152180 -0.0035080
192.3000000 0.0524230 -0.0121560
69.3200000 0.1459210 -0.0362610
26.9700000 0.3052580 -0.0829920
11.1000000 0.3985080 -0.1520900
4.6820000 0.2169800 -0.1153310
O S
1.4280000 1.0000000
O S
0.5547000 1.0000000
O S
0.2067000 1.0000000
O S
0.0695900 1.0000000
O P
63.4200000 0.0060440
14.6600000 0.0417990
4.4590000 0.1611430
O P
1.5310000 1.0000000
O P
0.5302000 1.0000000
O P
0.1750000 1.0000000
O P
0.0534800 1.0000000
O D
3.7750000 1.0000000
O D
1.3000000 1.0000000
O D
0.4440000 1.0000000
O D
0.1540000 1.0000000
O F
2.6660000 1.0000000
O F
0.8590000 1.0000000
O F
0.3240000 1.0000000
O G
1.8460000 1.0000000
O G
0.7140000 1.0000000
end
basis "F_aug-cc-pVQZ" SPHERICAL
F S
74530.0000000 0.0000950 -0.0000220
11170.0000000 0.0007380 -0.0001720
2543.0000000 0.0038580 -0.0008910
721.0000000 0.0159260 -0.0037480
235.9000000 0.0542890 -0.0128620
85.6000000 0.1495130 -0.0380610
33.5500000 0.3082520 -0.0862390
13.9300000 0.3948530 -0.1558650
5.9150000 0.2110310 -0.1109140
F S
1.8430000 1.0000000
F S
0.7124000 1.0000000
F S
0.2637000 1.0000000
F S
0.0859400 1.0000000
F P
80.3900000 0.0063470
18.6300000 0.0442040
5.6940000 0.1685140
F P
1.9530000 1.0000000
F P
0.6702000 1.0000000
F P
0.2166000 1.0000000
F P
0.0656800 1.0000000
F D
5.0140000 1.0000000
F D
1.7250000 1.0000000
F D
0.5860000 1.0000000
F D
0.2070000 1.0000000
F F
3.5620000 1.0000000
F F
1.1480000 1.0000000
F F
0.4600000 1.0000000
F G
2.3760000 1.0000000
F G
0.9240000 1.0000000
end
basis "Ne_aug-cc-pVQZ" SPHERICAL
Ne S
99920.0000000 0.0000860 -0.0000200
14960.0000000 0.0006690 -0.0001580
3399.0000000 0.0035180 -0.0008240
958.9000000 0.0146670 -0.0035000
311.2000000 0.0509620 -0.0122330
111.7000000 0.1437440 -0.0370170
43.3200000 0.3045620 -0.0861130
17.8000000 0.4001050 -0.1583810
7.5030000 0.2186440 -0.1142880
Ne S
2.3370000 1.0000000
Ne S
0.9001000 1.0000000
Ne S
0.3301000 1.0000000
Ne S
0.1054000 1.0000000
Ne P
99.6800000 0.0065660
23.1500000 0.0459790
7.1080000 0.1734190
Ne P
2.4410000 1.0000000
Ne P
0.8339000 1.0000000
Ne P
0.2662000 1.0000000
Ne P
0.0817800 1.0000000
Ne D
6.4710000 1.0000000
Ne D
2.2130000 1.0000000
Ne D
0.7470000 1.0000000
Ne D
0.2730000 1.0000000
Ne F
4.6570000 1.0000000
Ne F
1.5240000 1.0000000
Ne F
0.6890000 1.0000000
Ne G
2.9830000 1.0000000
Ne G
1.2240000 1.0000000
end
basis "Na_aug-cc-pVQZ" SPHERICAL
Na S
1224000.0000000 0.478894D-05 -0.116958D-05 0.175871D-06
183200.0000000 0.372395D-04 -0.909110D-05 0.136594D-05
41700.0000000 0.195831D-03 -0.478499D-04 0.719795D-05
11810.0000000 0.826698D-03 -0.201962D-03 0.303349D-04
3853.0000000 0.300251D-02 -0.735837D-03 0.110752D-03
1391.0000000 0.970310D-02 -0.238746D-02 0.358596D-03
542.5000000 0.282337D-01 -0.704969D-02 0.106272D-02
224.9000000 0.732058D-01 -0.187856D-01 0.282687D-02
97.9300000 0.162897D+00 -0.446153D-01 0.676742D-02
44.3100000 0.288708D+00 -0.897741D-01 0.136480D-01
20.6500000 0.346829D+00 -0.142940D+00 0.222814D-01
9.7290000 0.206865D+00 -0.124315D+00 0.196011D-01
4.2280000 0.328009D-01 0.999648D-01 -0.167708D-01
1.9690000 -0.647736D-03 0.417080D+00 -0.773734D-01
0.8890000 0.145878D-02 0.475123D+00 -0.113501D+00
0.3964000 -0.178346D-03 0.163268D+00 -0.139130D+00
Na S
0.0699300 1.0000000
Na S
0.0328900 1.0000000
Na S
0.0161200 1.0000000
Na S
0.0050300 1.0000000
Na P
413.4000000 0.908196D-03 -0.901741D-04
97.9800000 0.741773D-02 -0.739342D-03
31.3700000 0.357464D-01 -0.357309D-02
11.6200000 0.118520D+00 -0.120142D-01
4.6710000 0.261403D+00 -0.267178D-01
1.9180000 0.378395D+00 -0.392753D-01
0.7775000 0.334632D+00 -0.376083D-01
0.3013000 0.126844D+00 -0.433228D-01
0.2275000 -0.147117D-01 0.518003D-01
Na P
0.0752700 1.0000000
Na P
0.0312600 1.0000000
Na P
0.0134200 1.0000000
Na P
0.0077200 1.0000000
Na D
0.1538000 1.0000000
Na D
0.0865000 1.0000000
Na D
0.0487000 1.0000000
Na D
0.0210000 1.0000000
Na F
0.1912000 1.0000000
Na F
0.1036000 1.0000000
Na F
0.0453000 1.0000000
Na G
0.1722000 1.0000000
Na G
0.0866000 1.0000000
end
basis "Mg_aug-cc-pVQZ" SPHERICAL
Mg S
327600.0000000 0.309608D-04 -0.783173D-05 0.150908D-05
49050.0000000 0.240954D-03 -0.607935D-04 0.117134D-04
11150.0000000 0.126660D-02 -0.321197D-03 0.618980D-04
3152.0000000 0.533359D-02 -0.134955D-02 0.260088D-03
1025.0000000 0.190770D-01 -0.490570D-02 0.946218D-03
368.8000000 0.588058D-01 -0.153561D-01 0.296595D-02
143.2000000 0.151454D+00 -0.423409D-01 0.821245D-02
58.9600000 0.300716D+00 -0.940603D-01 0.183977D-01
25.4000000 0.381149D+00 -0.163425D+00 0.326657D-01
11.1500000 0.213584D+00 -0.124754D+00 0.257315D-01
4.0040000 0.231210D-01 0.235623D+00 -0.535351D-01
1.7010000 -0.230757D-02 0.577563D+00 -0.156895D+00
0.7060000 0.128900D-02 0.335232D+00 -0.206659D+00
Mg S
0.1410000 1.0000000
Mg S
0.0680800 1.0000000
Mg S
0.0306300 1.0000000
Mg S
0.0123900 1.0000000
Mg P
539.6000000 0.833969D-03 -0.132076D-03
127.9000000 0.689215D-02 -0.109538D-02
41.0200000 0.337874D-01 -0.539495D-02
15.2500000 0.114401D+00 -0.185572D-01
6.1660000 0.259514D+00 -0.427375D-01
2.5610000 0.385095D+00 -0.647684D-01
1.0600000 0.335373D+00 -0.627818D-01
0.4176000 0.110641D+00 -0.244912D-01
0.2690000 -0.121315D-01 0.104761D+00
Mg P
0.1223000 1.0000000
Mg P
0.0547600 1.0000000
Mg P
0.0238800 1.0000000
Mg P
0.0070600 1.0000000
Mg D
0.1060000 1.0000000
Mg D
0.1944000 1.0000000
Mg D
0.3570000 1.0000000
Mg D
0.0382000 1.0000000
Mg F
0.1810000 1.0000000
Mg F
0.3590000 1.0000000
Mg F
0.0700000 1.0000000
Mg G
0.3070000 1.0000000
Mg G
0.1480000 1.0000000
end
basis "Al_aug-cc-pVQZ" SPHERICAL
Al S
419600.0000000 0.278219D-04 -0.723754D-05 0.167150D-05
62830.0000000 0.216330D-03 -0.561733D-04 0.129641D-04
14290.0000000 0.113754D-02 -0.296528D-03 0.685101D-04
4038.0000000 0.479635D-02 -0.124913D-02 0.288274D-03
1312.0000000 0.172389D-01 -0.455101D-02 0.105276D-02
470.5000000 0.538066D-01 -0.144393D-01 0.333878D-02
181.8000000 0.141326D+00 -0.403464D-01 0.939217D-02
74.4600000 0.289268D+00 -0.922618D-01 0.216047D-01
31.9000000 0.384825D+00 -0.164510D+00 0.395873D-01
13.9600000 0.232852D+00 -0.141296D+00 0.349180D-01
5.1800000 0.293330D-01 0.195365D+00 -0.528415D-01
2.2650000 -0.300574D-02 0.572475D+00 -0.191878D+00
0.9664000 0.166673D-02 0.374041D+00 -0.254115D+00
Al S
0.2447000 1.0000000
Al S
0.1184000 1.0000000
Al S
0.0502100 1.0000000
Al S
0.0183000 1.0000000
Al P
891.3000000 0.491755D-03 -0.888695D-04
211.3000000 0.415843D-02 -0.745823D-03
68.2800000 0.212538D-01 -0.387025D-02
25.7000000 0.764058D-01 -0.139350D-01
10.6300000 0.194277D+00 -0.366860D-01
4.6020000 0.334428D+00 -0.627797D-01
2.0150000 0.375026D+00 -0.789602D-01
0.8706000 0.204041D+00 -0.288589D-01
Al P
0.2972000 1.0000000
Al P
0.1100000 1.0000000
Al P
0.0398900 1.0000000
Al P
0.0121000 1.0000000
Al D
0.0804000 1.0000000
Al D
0.1990000 1.0000000
Al D
0.4940000 1.0000000
Al D
0.0282000 1.0000000
Al F
0.1540000 1.0000000
Al F
0.4010000 1.0000000
Al F
0.0582000 1.0000000
Al G
0.3570000 1.0000000
Al G
0.1530000 1.0000000
end
basis "Si_aug-cc-pVQZ" SPHERICAL
Si S
513000.0000000 0.260920D-04 -0.694880D-05 0.178068D-05
76820.0000000 0.202905D-03 -0.539641D-04 0.138148D-04
17470.0000000 0.106715D-02 -0.284716D-03 0.730005D-04
4935.0000000 0.450597D-02 -0.120203D-02 0.307666D-03
1602.0000000 0.162359D-01 -0.438397D-02 0.112563D-02
574.1000000 0.508913D-01 -0.139776D-01 0.358435D-02
221.5000000 0.135155D+00 -0.393516D-01 0.101728D-01
90.5400000 0.281292D+00 -0.914283D-01 0.237520D-01
38.7400000 0.385336D+00 -0.165609D+00 0.443483D-01
16.9500000 0.245651D+00 -0.152505D+00 0.419041D-01
6.4520000 0.343145D-01 0.168524D+00 -0.502504D-01
2.8740000 -0.334884D-02 0.569284D+00 -0.216578D+00
1.2500000 0.187625D-02 0.398056D+00 -0.286448D+00
Si S
0.3599000 1.0000000
Si S
0.1699000 1.0000000
Si S
0.0706600 1.0000000
Si S
0.0275000 1.0000000
Si P
1122.0000000 0.448143D-03 -0.964883D-04
266.0000000 0.381639D-02 -0.811971D-03
85.9200000 0.198105D-01 -0.430087D-02
32.3300000 0.727017D-01 -0.157502D-01
13.3700000 0.189839D+00 -0.429541D-01
5.8000000 0.335672D+00 -0.752574D-01
2.5590000 0.379365D+00 -0.971446D-01
1.1240000 0.201193D+00 -0.227507D-01
Si P
0.3988000 1.0000000
Si P
0.1533000 1.0000000
Si P
0.0572800 1.0000000
Si P
0.0200000 1.0000000
Si D
0.1200000 1.0000000
Si D
0.3020000 1.0000000
Si D
0.7600000 1.0000000
Si D
0.0435000 1.0000000
Si F
0.2120000 1.0000000
Si F
0.5410000 1.0000000
Si F
0.0846000 1.0000000
Si G
0.4610000 1.0000000
Si G
0.2120000 1.0000000
end
basis "P_aug-cc-pVQZ" SPHERICAL
P S
615200.0000000 0.247450D-04 -0.672205D-05 0.184740D-05
92120.0000000 0.192465D-03 -0.522311D-04 0.143380D-04
20950.0000000 0.101202D-02 -0.275361D-03 0.757228D-04
5920.0000000 0.427261D-02 -0.116307D-02 0.319205D-03
1922.0000000 0.154161D-01 -0.424281D-02 0.116851D-02
688.0000000 0.485976D-01 -0.136114D-01 0.374267D-02
265.0000000 0.130060D+00 -0.385114D-01 0.106817D-01
108.2000000 0.274514D+00 -0.906643D-01 0.252657D-01
46.2200000 0.385402D+00 -0.166584D+00 0.479283D-01
20.2300000 0.255934D+00 -0.161447D+00 0.477096D-01
7.8590000 0.391237D-01 0.146781D+00 -0.466525D-01
3.5470000 -0.368010D-02 0.566682D+00 -0.234968D+00
1.5640000 0.208211D-02 0.416433D+00 -0.311337D+00
P S
0.4888000 1.0000000
P S
0.2266000 1.0000000
P S
0.0933100 1.0000000
P S
0.0354000 1.0000000
P P
1367.0000000 0.421015D-03 -0.100827D-03
324.0000000 0.360985D-02 -0.854499D-03
104.6000000 0.189217D-01 -0.457116D-02
39.3700000 0.705560D-01 -0.170327D-01
16.2600000 0.188157D+00 -0.475204D-01
7.0560000 0.338709D+00 -0.852786D-01
3.1300000 0.381943D+00 -0.109676D+00
1.3940000 0.195261D+00 -0.161181D-01
P P
0.5179000 1.0000000
P P
0.2032000 1.0000000
P P
0.0769800 1.0000000
P P
0.0272000 1.0000000
P D
0.1650000 1.0000000
P D
0.4130000 1.0000000
P D
1.0360000 1.0000000
P D
0.0594000 1.0000000
P F
0.2800000 1.0000000
P F
0.7030000 1.0000000
P F
0.1090000 1.0000000
P G
0.5970000 1.0000000
P G
0.2500000 1.0000000
end
basis "S_aug-cc-pVQZ" SPHERICAL
S S
727800.0000000 0.236025D-04 -0.652179D-05 0.189406D-05
109000.0000000 0.183482D-03 -0.506631D-04 0.146948D-04
24800.0000000 0.964278D-03 -0.266833D-03 0.775460D-04
7014.0000000 0.406537D-02 -0.112601D-02 0.326509D-03
2278.0000000 0.146973D-01 -0.411186D-02 0.119686D-02
814.7000000 0.465081D-01 -0.132454D-01 0.384799D-02
313.4000000 0.125508D+00 -0.377004D-01 0.110539D-01
127.7000000 0.268433D+00 -0.898554D-01 0.264645D-01
54.4800000 0.384809D+00 -0.167098D+00 0.508771D-01
23.8500000 0.265372D+00 -0.169354D+00 0.530030D-01
9.4280000 0.437326D-01 0.127824D+00 -0.425518D-01
4.2900000 -0.378807D-02 0.564862D+00 -0.250853D+00
1.9090000 0.218083D-02 0.431767D+00 -0.333152D+00
S S
0.6270000 1.0000000
S S
0.2873000 1.0000000
S S
0.1172000 1.0000000
S S
0.0428000 1.0000000
S P
1546.0000000 0.441183D-03 -0.113110D-03
366.4000000 0.377571D-02 -0.958581D-03
118.4000000 0.198360D-01 -0.513471D-02
44.5300000 0.742063D-01 -0.192641D-01
18.3800000 0.197327D+00 -0.535980D-01
7.9650000 0.351851D+00 -0.960333D-01
3.5410000 0.378687D+00 -0.118183D+00
1.5910000 0.170931D+00 0.923194D-02
S P
0.6205000 1.0000000
S P
0.2420000 1.0000000
S P
0.0901400 1.0000000
S P
0.0317000 1.0000000
S D
0.2030000 1.0000000
S D
0.5040000 1.0000000
S D
1.2500000 1.0000000
S D
0.0748000 1.0000000
S F
0.3350000 1.0000000
S F
0.8690000 1.0000000
S F
0.1400000 1.0000000
S G
0.6830000 1.0000000
S G
0.2970000 1.0000000
end
basis "Cl_aug-cc-pVQZ" SPHERICAL
Cl S
834900.0000000 0.231688D-04 -0.649649D-05 0.196645D-05
125000.0000000 0.180154D-03 -0.504895D-04 0.152620D-04
28430.0000000 0.947782D-03 -0.266113D-03 0.806086D-04
8033.0000000 0.400139D-02 -0.112499D-02 0.339960D-03
2608.0000000 0.144629D-01 -0.410497D-02 0.124551D-02
933.9000000 0.456586D-01 -0.131987D-01 0.399612D-02
360.0000000 0.123248D+00 -0.375342D-01 0.114751D-01
147.0000000 0.264369D+00 -0.897233D-01 0.275504D-01
62.8800000 0.382989D+00 -0.167671D+00 0.532917D-01
27.6000000 0.270934D+00 -0.174763D+00 0.571246D-01
11.0800000 0.471404D-01 0.114909D+00 -0.395201D-01
5.0750000 -0.371766D-02 0.563618D+00 -0.264343D+00
2.2780000 0.219158D-02 0.441606D+00 -0.349291D+00
Cl S
0.7775000 1.0000000
Cl S
0.3527000 1.0000000
Cl S
0.1431000 1.0000000
Cl S
0.0519000 1.0000000
Cl P
1703.0000000 0.474039D-03 -0.128266D-03
403.6000000 0.406412D-02 -0.109356D-02
130.3000000 0.213355D-01 -0.583429D-02
49.0500000 0.794611D-01 -0.219258D-01
20.2600000 0.208927D+00 -0.601385D-01
8.7870000 0.364945D+00 -0.106929D+00
3.9190000 0.371725D+00 -0.122454D+00
1.7650000 0.146292D+00 0.383619D-01
Cl P
0.7207000 1.0000000
Cl P
0.2839000 1.0000000
Cl P
0.1060000 1.0000000
Cl P
0.0376000 1.0000000
Cl D
0.2540000 1.0000000
Cl D
0.6280000 1.0000000
Cl D
1.5510000 1.0000000
Cl D
0.0952000 1.0000000
Cl F
0.4230000 1.0000000
Cl F
1.0890000 1.0000000
Cl F
0.2170000 1.0000000
Cl G
0.8270000 1.0000000
Cl G
0.3780000 1.0000000
end
basis "Ar_aug-cc-pVQZ" SPHERICAL
Ar S
950600.0000000 0.227545D-04 -0.646201D-05 0.202056D-05
142300.0000000 0.176945D-03 -0.502346D-04 0.156851D-04
32360.0000000 0.931282D-03 -0.264804D-03 0.828617D-04
9145.0000000 0.392860D-02 -0.111895D-02 0.349264D-03
2970.0000000 0.142064D-01 -0.408276D-02 0.127976D-02
1064.0000000 0.448114D-01 -0.131216D-01 0.410365D-02
410.8000000 0.121001D+00 -0.372855D-01 0.117789D-01
168.0000000 0.260579D+00 -0.894709D-01 0.283868D-01
71.9900000 0.381364D+00 -0.168054D+00 0.552406D-01
31.6700000 0.276058D+00 -0.179594D+00 0.607492D-01
12.8900000 0.505179D-01 0.102953D+00 -0.362012D-01
5.9290000 -0.359866D-02 0.562630D+00 -0.275398D+00
2.6780000 0.218798D-02 0.450355D+00 -0.362845D+00
Ar S
0.9416000 1.0000000
Ar S
0.4239000 1.0000000
Ar S
0.1714000 1.0000000
Ar S
0.0610000 1.0000000
Ar P
1890.0000000 0.495752D-03 -0.138863D-03
447.8000000 0.425172D-02 -0.118870D-02
144.6000000 0.223277D-01 -0.632553D-02
54.4600000 0.830878D-01 -0.238813D-01
22.5100000 0.217110D+00 -0.649238D-01
9.7740000 0.374507D+00 -0.115444D+00
4.3680000 0.366445D+00 -0.123651D+00
1.9590000 0.129245D+00 0.649055D-01
Ar P
0.8260000 1.0000000
Ar P
0.3297000 1.0000000
Ar P
0.1242000 1.0000000
Ar P
0.0435000 1.0000000
Ar D
0.3110000 1.0000000
Ar D
0.7630000 1.0000000
Ar D
1.8730000 1.0000000
Ar D
0.1160000 1.0000000
Ar F
0.5430000 1.0000000
Ar F
1.3250000 1.0000000
Ar F
0.2940000 1.0000000
Ar G
1.0070000 1.0000000
Ar G
0.4590000 1.0000000
end
basis "Sc_aug-cc-pVQZ" SPHERICAL
Sc S
8417909.0000000 1.981292E-06 -1.147926E-06 2.221960E-07 -5.350285E-08 -9.140993E-08 -1.445075E-07 -1.607992E-07
1260312.0000000 1.540697E-05 -8.929259E-06 1.729799E-06 -4.164419E-07 -7.270775E-07 -1.167681E-06 -1.216461E-06
286798.4000000 8.106065E-05 -4.696382E-05 9.088001E-06 -2.188499E-06 -3.702449E-06 -5.810201E-06 -6.659894E-06
81234.6900000 0.0003423943 -0.0001985315 3.848622E-05 -9.264628E-06 -1.633468E-05 -2.64162E-05 -2.670499E-05
26503.1100000 0.00124699 -0.0007230932 0.0001399997 -3.371711E-05 -5.64236E-05 -8.781407E-05 -0.0001039947
9568.7010000 0.004056425 -0.002358822 0.0004585975 -0.0001103886 -0.000196819 -0.0003207912 -0.0003133995
3732.4970000 0.01200596 -0.007008148 0.001364588 -0.0003287051 -0.0005428811 -0.000836375 -0.001029884
1548.4220000 0.03235944 -0.01912407 0.003773739 -0.000908425 -0.001642692 -0.00270364 -0.002530633
675.5420000 0.07819972 -0.04728922 0.009493887 -0.002288204 -0.003709752 -0.00563396 -0.007335917
307.2522000 0.1617396 -0.1032480 0.02174611 -0.005238462 -0.009699229 -0.01622651 -0.01414587
144.6672000 0.2618480 -0.1861960 0.04228528 -0.01021547 -0.0158935 -0.02336426 -0.03451496
70.0438700 0.2748284 -0.2480547 0.0654061 -0.01581707 -0.03149937 -0.05523292 -0.03859251
34.3225000 0.1419647 -0.1614781 0.04759732 -0.01162945 -0.0115392 -0.008807771 -0.05560506
15.6122400 0.07046176 0.1779183 -0.0816033 0.02013432 0.01426789 -0.0002060869 0.1025062
7.7437220 0.1288392 0.5324076 -0.3283980 0.08405086 0.1977719 0.3882857 0.2265527
3.8442600 0.09269352 0.3752830 -0.3654561 0.0984825 0.09493216 0.0974343 0.6017289
1.7197660 0.01229949 0.05198123 0.2102218 -0.06838523 0.0267895 0.006858569 -1.4029740
0.8325230 -0.0004588239 -0.004029053 0.6856793 -0.2353627 -0.9351082 -2.3215700 -0.8478364
0.3855640 0.0001722703 0.0003794092 0.3684308 -0.2776984 0.1820725 2.6665800 3.0947890
0.0967000 -5.410745E-05 -0.0004006692 0.02050798 0.2987423 2.0774230 0.1898281 -5.7927330
0.0477780 4.892875E-05 0.0003219248 -0.006410776 0.6193723 -1.1139440 -2.6840650 6.9441580
Sc S
0.0223630 1.0000000
Sc S
0.0104700 1.0000000
Sc P
22640.9700000 0.0000120 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000020
5357.5450000 0.0001070 -0.0000350 0.0000090 0.0000100 0.0000200 -0.0000290
1740.3730000 0.0006250 -0.0002050 0.0000500 0.0000600 0.0001280 -0.0001300
666.6163000 0.0028300 -0.0009320 0.0002270 0.0002740 0.0005340 -0.0007520
283.6384000 0.0105300 -0.0034840 0.0008530 0.0010250 0.0021640 -0.0022120
129.7976000 0.0328810 -0.0110190 0.0026860 0.0032500 0.0063070 -0.0088930
62.6795600 0.0858840 -0.0294150 0.0072250 0.0086740 0.0183770 -0.0182620
31.5044100 0.1800300 -0.0637130 0.0155900 0.0188660 0.0360160 -0.0530410
16.2352500 0.2892240 -0.1060850 0.0263030 0.0314660 0.0694300 -0.0599390
8.5183240 0.3279100 -0.1286380 0.0317770 0.0386630 0.0719490 -0.1556420
4.5190050 0.2101980 -0.0530120 0.0124830 0.0149230 0.0577890 0.0095720
2.3665910 0.0546800 0.1740260 -0.0526270 -0.0596700 -0.1752840 0.0918980
1.2152350 0.0018530 0.3925500 -0.1140250 -0.1347060 -0.3373290 1.2567100
0.6143480 -0.0014170 0.3965140 -0.1463710 -0.1728090 -0.5644270 -1.0111150
0.3007450 -0.0009530 0.1765440 -0.0138630 -0.0806980 1.1633800 -1.3688360
0.1260040 -0.0000510 0.0191110 0.3524440 0.5542640 0.5658350 2.3777820
0.0548400 -0.0000210 0.0000750 0.5504540 0.5500070 -0.9715060 -1.1539840
Sc P
0.0235570 1.0000000
Sc P
0.0101200 1.0000000
Sc D
145.4680000 0.0004940 -0.0005050 -0.0006670 0.0008360
43.4188000 0.0041980 -0.0042930 -0.0055930 0.0084950
16.5768000 0.0189670 -0.0194750 -0.0259900 0.0334810
6.9711100 0.0584080 -0.0606310 -0.0791400 0.1270110
3.1334700 0.1376050 -0.1436610 -0.1936220 0.2482810
1.4576800 0.2314700 -0.2292940 -0.2899810 0.4455630
0.6745380 0.2965300 -0.2619730 -0.1702510 -0.5406450
0.3051620 0.3052000 -0.0530060 0.6126870 -0.8783940
0.1341130 0.2380750 0.4119990 0.4817940 1.4431180
0.0572700 0.1073860 0.4831900 -0.6794480 -0.4690810
Sc D
0.0233540 1.0000000
Sc D
0.0095200 1.0000000
Sc F
1.4167000 1.0000000
Sc F
0.3992000 1.0000000
Sc F
0.1125000 1.0000000
Sc F
0.0312800 1.0000000
Sc G
0.9963000 1.0000000
Sc G
0.2573000 1.0000000
Sc G
0.0723600 1.0000000
Sc H
0.5016000 1.0000000
Sc H
0.1226400 1.0000000
end
basis "Ti_aug-cc-pVQZ" SPHERICAL
Ti S
9317034.0000000 1.967884E-06 -1.130007E-06 2.252735E-07 -5.318433E-08 -9.711872E-08 -1.533644E-07 -1.764526E-07
1394971.0000000 1.530198E-05 -8.789416E-06 1.753631E-06 -4.139855E-07 -7.73397E-07 -1.234295E-06 -1.314401E-06
317453.1000000 8.050403E-05 -4.622623E-05 9.213052E-06 -2.175153E-06 -3.931052E-06 -6.177188E-06 -7.355464E-06
89921.0000000 0.0003400302 -0.0001954047 3.901242E-05 -9.209567E-06 -1.738323E-05 -2.787253E-05 -2.863762E-05
29338.1600000 0.001238349 -0.0007117 0.0001419184 -3.350761E-05 -5.986536E-05 -9.355199E-05 -0.0001156551
10592.6600000 0.004028475 -0.002321755 0.0004648635 -0.0001097393 -0.0002095853 -0.0003378352 -0.0003330732
4132.0560000 0.01192508 -0.006899511 0.001383544 -0.0003267006 -0.0005756482 -0.0008935475 -0.001155156
1714.2350000 0.03215601 -0.01883765 0.003827354 -0.0009036567 -0.001751595 -0.002842353 -0.002659832
747.9151000 0.0777862 -0.04663976 0.009639191 -0.002277257 -0.00393512 -0.006052332 -0.008332036
340.1991000 0.1612030 -0.1020764 0.02211719 -0.005226756 -0.0103849 -0.0170469 -0.01462611
160.2060000 0.2618826 -0.1848693 0.04314954 -0.01021707 -0.0169110 -0.02549806 -0.0403089
77.5885100 0.2766541 -0.2479601 0.06703481 -0.01591468 -0.03410989 -0.05791149 -0.03745842
38.0448900 0.1442968 -0.1634863 0.04946424 -0.01182814 -0.01220437 -0.01271791 -0.07375959
17.3536200 0.06993131 0.1779147 -0.08333456 0.02011999 0.01397535 0.006260762 0.1443268
8.6420620 0.1259449 0.5351738 -0.3384435 0.08526584 0.2176212 0.4080306 0.2119031
4.3044040 0.0902583 0.3752822 -0.3674069 0.09693489 0.09532708 0.1284258 0.7474187
1.9377180 0.01200401 0.05217038 0.2247056 -0.07082672 0.01782524 -0.1231286 -2.0310800
0.9365940 -0.0003976168 -0.003863192 0.6878815 -0.2359740 -1.0163420 -2.2673310 0.1922693
0.4326240 0.0001425444 0.0002845374 0.3594435 -0.2629613 0.3107026 2.8075070 2.2877680
0.1073520 -4.196664E-05 -0.0003500414 0.01933695 0.3011214 1.9917860 -0.3028009 -5.1681350
0.0520340 4.824213E-05 0.0003192906 -0.005997819 0.6125074 -1.1429550 -2.0712270 6.4603230
Ti S
0.0240380 1.0000000
Ti S
0.0111000 1.0000000
Ti P
25537.3300000 0.0000120 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000030
6042.2430000 0.0001040 -0.0000350 0.0000080 0.0000100 0.0000200 -0.0000280
1962.6530000 0.0006070 -0.0002030 0.0000490 0.0000610 0.0001260 -0.0001340
751.7338000 0.0027510 -0.0009250 0.0002210 0.0002750 0.0005260 -0.0007360
319.8833000 0.0102660 -0.0034700 0.0008360 0.0010340 0.0021510 -0.0022930
146.4300000 0.0321800 -0.0110200 0.0026410 0.0032830 0.0062570 -0.0087520
70.7486100 0.0844860 -0.0295770 0.0071510 0.0088290 0.0184550 -0.0192260
35.5908800 0.1783320 -0.0645740 0.0155300 0.0193080 0.0362470 -0.0525890
18.3689300 0.2885740 -0.1084580 0.0264790 0.0326120 0.0709200 -0.0658940
9.6586550 0.3287580 -0.1319100 0.0319800 0.0399770 0.0718270 -0.1481120
5.1367300 0.2115410 -0.0530890 0.0125610 0.0152990 0.0592010 -0.0241240
2.6988720 0.0555190 0.1781250 -0.0529940 -0.0626200 -0.1842720 0.1769790
1.3897030 0.0020200 0.3957010 -0.1130390 -0.1382880 -0.3296530 1.1584280
0.7031630 -0.0014290 0.3927280 -0.1436980 -0.1763480 -0.5457640 -0.9634580
0.3441230 -0.0009410 0.1744770 -0.0103360 -0.0554040 1.1454310 -1.3245080
0.1413610 -0.0000530 0.0189460 0.3547360 0.5592910 0.5526250 2.2913730
0.0608630 -0.0000170 -0.0003280 0.5481010 0.5331150 -0.9642600 -1.1129320
Ti P
0.0259070 1.0000000
Ti P
0.0110300 1.0000000
Ti D
196.9490000 0.0003820 -0.0003880 -0.0006220 -0.0006960
58.8372000 0.0033680 -0.0034280 -0.0054930 -0.0070890
22.5654000 0.0162420 -0.0165980 -0.0269680 -0.0310130
9.5756600 0.0523770 -0.0541720 -0.0895330 -0.1200550
4.3185900 0.1299280 -0.1366600 -0.2283740 -0.2789100
2.0232700 0.2312330 -0.2294490 -0.3312580 -0.3789610
0.9467780 0.3035610 -0.2549950 -0.1063490 0.5737430
0.4338760 0.3092680 -0.0476610 0.6310360 0.7279500
0.1922740 0.2316440 0.3948800 0.3966210 -1.2976560
0.0815020 0.1015400 0.4964530 -0.6180090 0.3203760
Ti D
0.0322850 1.0000000
Ti D
0.0127900 1.0000000
Ti F
2.2626000 1.0000000
Ti F
0.6418000 1.0000000
Ti F
0.1821000 1.0000000
Ti F
0.0554100 1.0000000
Ti G
1.5732000 1.0000000
Ti G
0.4002000 1.0000000
Ti G
0.1256600 1.0000000
Ti H
0.8721000 1.0000000
Ti H
0.2724200 1.0000000
end
basis "V_aug-cc-pVQZ" SPHERICAL
V S
10251780.0000000 1.966291E-06 -1.100923E-06 2.278854E-07 -5.275948E-08 -1.003479E-07 -1.592148E-07 -1.885199E-07
1534920.0000000 1.528967E-05 -8.56325E-06 1.773942E-06 -4.107129E-07 -7.997061E-07 -1.278305E-06 -1.39455E-06
349300.9000000 8.043932E-05 -4.503678E-05 9.319992E-06 -2.157711E-06 -4.060397E-06 -6.420097E-06 -7.881519E-06
98942.0500000 0.0003397617 -0.0001903808 3.946449E-05 -9.13722E-06 -1.79807E-05 -2.883633E-05 -3.027981E-05
32281.3600000 0.001237405 -0.0006934284 0.000143572 -3.323885E-05 -6.18137E-05 -9.73589E-05 -0.000124316
11655.2700000 0.00402574 -0.002262429 0.0004702911 -0.0001088925 -0.0002168915 -0.0003491402 -0.0003507231
4546.5480000 0.01191912 -0.006724991 0.001399998 -0.0003241407 -0.0005942417 -0.0009316194 -0.00124644
1886.1850000 0.03215431 -0.01837325 0.003874111 -0.0008972319 -0.001814506 -0.002934959 -0.00278742
822.9417000 0.07785452 -0.0455526 0.009765942 -0.002262105 -0.004064807 -0.006333703 -0.009045618
374.3439000 0.1616367 -0.09996969 0.02244179 -0.005203068 -0.01079223 -0.01760698 -0.01522967
176.3069000 0.2634194 -0.1819111 0.04390091 -0.01019123 -0.01752264 -0.02696848 -0.04437496
85.4066100 0.2799986 -0.2458744 0.06843462 -0.0159482 -0.03573873 -0.05982079 -0.03793507
41.9043500 0.1473474 -0.1638089 0.0509650 -0.01193588 -0.01263079 -0.01545613 -0.08564216
19.1552500 0.06826405 0.1795843 -0.0853594 0.02018344 0.01393494 0.01103001 0.1715635
9.5716170 0.1194436 0.5389547 -0.3474804 0.08610071 0.2305046 0.4234006 0.2192374
4.7800860 0.08507582 0.3749098 -0.3672368 0.09487917 0.0936574 0.1454088 0.8190393
2.1618600 0.01125814 0.05200269 0.2385408 -0.07309753 0.00782896 -0.2197140 -2.4396980
1.0427110 -0.0003353521 -0.003775873 0.6888178 -0.2349632 -1.0538540 -2.1943290 0.9048685
0.4802820 0.0001070571 0.0001686888 0.3509919 -0.2500297 0.3865591 2.8574410 1.7069230
0.1176380 -2.979622E-05 -0.0003063802 0.01826144 0.3026096 1.9257830 -0.5832475 -4.6758140
0.0561740 4.672816E-05 0.0003238096 -0.005541134 0.6061635 -1.1464290 -1.6928450 6.0487340
V S
0.0256610 1.0000000
V S
0.0117200 1.0000000
V P
28563.3200000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000030
6757.1910000 0.0001010 -0.0000340 0.0000080 0.0000100 0.0000200 -0.0000290
2194.6520000 0.0005920 -0.0002020 0.0000490 0.0000600 0.0001290 -0.0001410
840.5257000 0.0026900 -0.0009200 0.0002210 0.0002750 0.0005360 -0.0007730
357.6666000 0.0100630 -0.0034590 0.0008380 0.0010330 0.0022030 -0.0024220
163.7534000 0.0316540 -0.0110250 0.0026560 0.0032960 0.0064280 -0.0092670
79.1446600 0.0834780 -0.0297320 0.0072330 0.0088960 0.0190710 -0.0205550
39.8385800 0.1772260 -0.0653490 0.0158080 0.0196130 0.0377120 -0.0564850
20.5853600 0.2883980 -0.1105270 0.0271720 0.0333180 0.0742670 -0.0714930
10.8430700 0.3294320 -0.1345370 0.0328010 0.0410090 0.0752600 -0.1577910
5.7779690 0.2121300 -0.0524370 0.0123380 0.0149590 0.0609980 -0.0215520
3.0431700 0.0558820 0.1822160 -0.0554180 -0.0642560 -0.2009760 0.2379500
1.5702390 0.0020970 0.3980180 -0.1156040 -0.1418170 -0.3453430 1.1318370
0.7949750 -0.0014710 0.3891530 -0.1390920 -0.1739660 -0.5018350 -1.0891800
0.3889800 -0.0009480 0.1727170 0.0006820 -0.0411320 1.1436310 -1.1257730
0.1573270 -0.0000550 0.0187460 0.3520090 0.5639950 0.5044870 2.1681890
0.0665660 -0.0000130 -0.0005940 0.5422050 0.5238960 -0.9441030 -1.1102630
V P
0.0278610 1.0000000
V P
0.0116600 1.0000000
V D
238.0090000 0.0003500 -0.0003700 -0.0005750 0.0007340
71.1896000 0.0031300 -0.0033170 -0.0051570 0.0072580
27.3946000 0.0154780 -0.0164740 -0.0259290 0.0339580
11.7173000 0.0508290 -0.0548390 -0.0880590 0.1298550
5.3248000 0.1275480 -0.1408390 -0.2311790 0.3316480
2.5169800 0.2304470 -0.2395530 -0.3383520 0.3569830
1.1907500 0.3040580 -0.2519100 -0.0850300 -0.6934390
0.5518090 0.3083660 -0.0261060 0.6267990 -0.5768500
0.2469260 0.2290220 0.3877700 0.3834730 1.2280290
0.1051000 0.1013600 0.4867240 -0.6102620 -0.3167410
V D
0.0413930 1.0000000
V D
0.0163000 1.0000000
V F
3.0648000 1.0000000
V F
0.8840000 1.0000000
V F
0.2550000 1.0000000
V F
0.0818500 1.0000000
V G
2.1538000 1.0000000
V G
0.5645000 1.0000000
V G
0.1933900 1.0000000
V H
1.3165000 1.0000000
V H
0.4711900 1.0000000
end
basis "Cr_aug-cc-pVQZ" SPHERICAL
Cr S
11016640.0000000 2.002522E-06 -1.118844E-06 2.358227E-07 -5.343793E-08 -1.038573E-07 -1.671645E-07 -2.018526E-07
1649423.0000000 1.557145E-05 -8.70279E-06 1.83614E-06 -4.166295E-07 -8.291687E-07 -1.331951E-06 -1.476099E-06
375358.9000000 8.192146E-05 -4.576974E-05 9.643686E-06 -2.183977E-06 -4.198902E-06 -6.764614E-06 -8.479016E-06
106323.6000000 0.0003460132 -0.0001934803 4.085166E-05 -9.275174E-06 -1.865777E-05 -2.994507E-05 -3.186673E-05
34689.7600000 0.001260141 -0.0007046922 0.0001485404 -3.361788E-05 -6.386131E-05 -0.000102993 -0.0001344019
12524.8300000 0.004099273 -0.002299139 0.0004868639 -0.0001106225 -0.0002252576 -0.0003611865 -0.0003665342
4885.7520000 0.01213424 -0.006833193 0.001448156 -0.0003275214 -0.0006131653 -0.0009903414 -0.001355222
2026.9180000 0.03271636 -0.01866493 0.004010503 -0.0009122671 -0.001886356 -0.003022002 -0.002884635
884.3645000 0.07912296 -0.04624835 0.01009579 -0.002281936 -0.004185316 -0.006778242 -0.009908511
402.3170000 0.1638397 -0.1013820 0.02321493 -0.005294506 -0.01123172 -0.01798719 -0.01547488
189.5271000 0.2655107 -0.1839390 0.04524056 -0.01022548 -0.01791544 -0.02926094 -0.04925232
91.8609500 0.2789671 -0.2469356 0.07025001 -0.01618464 -0.03714198 -0.05950832 -0.03533906
45.1247600 0.1444466 -0.1597390 0.05032135 -0.01124211 -0.01126485 -0.02030054 -0.09963499
20.6251200 0.06941606 0.1940936 -0.09350992 0.02096236 0.01522975 0.02995049 0.2140183
10.3197300 0.1195153 0.5461479 -0.3650249 0.09050667 0.2458640 0.4202560 0.2137561
5.1577230 0.08084582 0.3610571 -0.3530889 0.08642079 0.07882802 0.1844826 0.8609798
2.3126280 0.009975024 0.04658647 0.2829720 -0.0785363 -0.01862956 -0.4526654 -2.9258430
1.1030790 -0.000286577 -0.003493969 0.7001955 -0.2526007 -1.0962620 -1.8921570 1.9665580
0.4980420 0.0001176051 0.0002600074 0.3067473 -0.2133579 0.5510966 2.8485940 0.7515651
0.1182470 -2.164013E-05 -0.00024401 0.01083139 0.3577908 1.8947270 -1.1247750 -4.1073970
0.0573560 5.032702E-05 0.0003266435 -0.001458427 0.5691145 -1.3157730 -0.9810669 5.7017810
Cr S
0.0257600 1.0000000
Cr S
0.0115700 1.0000000
Cr P
31539.8900000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030
7460.2340000 0.0001000 -0.0000350 0.0000080 0.0000100 0.0000210 -0.0000310
2422.6220000 0.0005870 -0.0002030 0.0000480 0.0000610 0.0001340 -0.0001500
927.7547000 0.0026670 -0.0009260 0.0002180 0.0002770 0.0005590 -0.0008150
394.8041000 0.0099910 -0.0034870 0.0008270 0.0010410 0.0022970 -0.0025830
180.8027000 0.0314930 -0.0111410 0.0026260 0.0033380 0.0067270 -0.0098130
87.4239300 0.0832660 -0.0301280 0.0071720 0.0090130 0.0199900 -0.0221160
44.0342700 0.1773280 -0.0664840 0.0157380 0.0200130 0.0397890 -0.0602960
22.7770400 0.2892300 -0.1128540 0.0271540 0.0340000 0.0784260 -0.0781870
12.0154700 0.3296730 -0.1367850 0.0326310 0.0419930 0.0798820 -0.1674430
6.4117510 0.2108870 -0.0500570 0.0114930 0.0138040 0.0609720 -0.0135230
3.3811360 0.0551740 0.1884690 -0.0560770 -0.0662750 -0.2226880 0.3066960
1.7470540 0.0022300 0.4004550 -0.1142520 -0.1461070 -0.3668130 1.0907830
0.8850040 -0.0012840 0.3843320 -0.1337370 -0.1694750 -0.4471090 -1.2345450
0.4330280 -0.0008540 0.1695200 0.0034730 -0.0285870 1.1518010 -0.9015550
0.1734150 -0.0000460 0.0182570 0.3451660 0.5663070 0.4413050 2.0482660
0.0726080 -0.0000120 -0.0007430 0.5418440 0.5156880 -0.9140660 -1.1039840
Cr P
0.0299150 1.0000000
Cr P
0.0123300 1.0000000
Cr D
268.0400000 0.0003600 -0.0004070 -0.0005820 0.0008280
80.2223000 0.0032360 -0.0036770 -0.0052760 0.0080720
30.8950000 0.0161530 -0.0184220 -0.0267230 0.0389600
13.2481000 0.0534180 -0.0620500 -0.0920120 0.1497060
6.0407700 0.1335240 -0.1589460 -0.2423410 0.3879330
2.8615900 0.2386370 -0.2629000 -0.3383560 0.2970340
1.3554500 0.3094550 -0.2438830 -0.0138860 -0.8758060
0.6282480 0.3056910 0.0377400 0.6731700 -0.2958520
0.2806230 0.2182890 0.4270640 0.2610890 1.2044240
0.1186680 0.0896930 0.4428120 -0.6613960 -0.5298930
Cr D
0.0459310 1.0000000
Cr D
0.0177800 1.0000000
Cr F
3.7611000 1.0000000
Cr F
1.0928000 1.0000000
Cr F
0.3175000 1.0000000
Cr F
0.1037300 1.0000000
Cr G
2.6143000 1.0000000
Cr G
0.6951000 1.0000000
Cr G
0.2454500 1.0000000
Cr H
1.6775000 1.0000000
Cr H
0.6329200 1.0000000
end
basis "Mn_aug-cc-pVQZ" SPHERICAL
Mn S
12210500.0000000 2.018537E-06 -9.633574E-07 2.316977E-07 -5.127786E-08 -1.017421E-07 -1.64232E-07 -2.001522E-07
1828157.0000000 1.569638E-05 -7.493672E-06 1.803633E-06 -3.991995E-07 -8.110718E-07 -1.314241E-06 -1.478765E-06
416030.3000000 8.257853E-05 -3.941004E-05 9.476176E-06 -2.097137E-06 -4.116344E-06 -6.63284E-06 -8.372432E-06
117843.6000000 0.0003488107 -0.0001666155 4.012553E-05 -8.881375E-06 -1.823899E-05 -2.96042E-05 -3.208892E-05
38448.1400000 0.001270414 -0.0006069041 0.000145987 -3.230705E-05 -6.265924E-05 -0.0001007673 -0.0001321413
13881.7100000 0.004133905 -0.001981108 0.0004782368 -0.0001058611 -0.0002200741 -0.0003579039 -0.0003714493
5415.0020000 0.01224366 -0.005893486 0.001424063 -0.0003151614 -0.0006024678 -0.0009666897 -0.001326456
2246.4600000 0.0330604 -0.01613849 0.003942807 -0.0008730066 -0.0018430 -0.003005179 -0.002951265
980.1463000 0.08019877 -0.04018929 0.009952411 -0.002203528 -0.004127938 -0.006605816 -0.009655762
445.8952000 0.1671550 -0.08903423 0.0229242 -0.005081761 -0.01100471 -0.0180382 -0.01616919
210.0558000 0.2743977 -0.1646993 0.04501638 -0.009988834 -0.0179012 -0.02853084 -0.04776647
101.8046000 0.2963690 -0.2288840 0.07048742 -0.01570961 -0.03676227 -0.06124413 -0.04049212
50.0112600 0.1592852 -0.1560684 0.05291064 -0.01183955 -0.01301427 -0.01893791 -0.09389925
22.9393900 0.05681818 0.1882585 -0.08983951 0.02031039 0.01478153 0.01888653 0.1920182
11.5226400 0.0827899 0.5512725 -0.3626155 0.08593055 0.2391713 0.4329357 0.2440487
5.7763380 0.05840628 0.3755111 -0.3621266 0.08897427 0.08964957 0.1661622 0.8589060
2.6259590 0.007343047 0.05061607 0.2656979 -0.07678891 -0.01299627 -0.3401427 -2.7931450
1.2603220 -0.0002934793 -0.004926193 0.6892091 -0.2261750 -1.0513300 -2.0393200 1.5640690
0.5771300 -4.562245E-05 -0.0006126838 0.3337072 -0.2271869 0.4478536 2.7946610 1.1184620
0.1365820 -9.934988E-06 -0.0002821975 0.01594677 0.3003127 1.8048060 -0.7303582 -4.0546640
0.0635350 2.391143E-05 0.0003009192 -0.004614546 0.5953419 -1.0710260 -1.4080030 5.4620540
Mn S
0.0285210 1.0000000
Mn S
0.0128000 1.0000000
Mn P
35005.1200000 0.0000110 -0.0000040 -0.0000010 0.0000010 0.0000030 -0.0000030
8279.4620000 0.0000980 -0.0000340 -0.0000080 0.0000100 0.0000210 -0.0000320
2688.4650000 0.0005720 -0.0001990 -0.0000460 0.0000610 0.0001380 -0.0001650
1029.4900000 0.0026040 -0.0009070 -0.0002080 0.0002780 0.0005680 -0.0008520
438.0708000 0.0097790 -0.0034250 -0.0007920 0.0010520 0.0023680 -0.0028640
200.6153000 0.0309380 -0.0109850 -0.0025220 0.0033660 0.0068870 -0.0103380
97.0076900 0.0821940 -0.0298560 -0.0069280 0.0091930 0.0208050 -0.0249200
48.8705200 0.1761490 -0.0663660 -0.0152920 0.0204040 0.0412070 -0.0639080
25.2928100 0.2891330 -0.1135040 -0.0266110 0.0352770 0.0829490 -0.0917040
13.3538200 0.3309560 -0.1379910 -0.0319780 0.0429860 0.0823300 -0.1688330
7.1317860 0.2122180 -0.0493550 -0.0112220 0.0147830 0.0676490 -0.0457170
3.7643650 0.0552270 0.1912420 0.0549880 -0.0708510 -0.2505870 0.4475430
1.9462650 0.0012070 0.4023550 0.1104650 -0.1488630 -0.3787840 1.0445440
0.9854550 -0.0023550 0.3821160 0.1281620 -0.1726610 -0.3965170 -1.4857210
0.4818650 -0.0013200 0.1681990 -0.0029800 -0.0048570 1.1501120 -0.5306040
0.1892120 -0.0000940 0.0179050 -0.3368240 0.5718810 0.3830850 1.8217180
0.0779800 -0.0000070 -0.0009580 -0.5424410 0.5013280 -0.8923280 -1.0684500
Mn P
0.0316850 1.0000000
Mn P
0.0128700 1.0000000
Mn D
301.4270000 0.0003610 -0.0003670 -0.0005810 -0.0007460
90.3288000 0.0032590 -0.0033310 -0.0053040 -0.0068580
34.8337000 0.0164190 -0.0168130 -0.0270190 -0.0350360
14.9770000 0.0547600 -0.0569290 -0.0940670 -0.1265920
6.8498300 0.1367270 -0.1457700 -0.2469380 -0.3598640
3.2521700 0.2424190 -0.2466730 -0.3420510 -0.3065310
1.5430900 0.3103760 -0.2342270 -0.0146210 0.7526320
0.7156410 0.3021700 0.0233200 0.6120700 0.4176590
0.3193230 0.2135730 0.3875770 0.3201120 -1.0728320
0.1344280 0.0890940 0.4676950 -0.5609790 0.2000430
Mn D
0.0515700 1.0000000
Mn D
0.0197800 1.0000000
Mn F
4.4646000 1.0000000
Mn F
1.3133000 1.0000000
Mn F
0.3863000 1.0000000
Mn F
0.1282900 1.0000000
Mn G
3.1668000 1.0000000
Mn G
0.8651000 1.0000000
Mn G
0.3184100 1.0000000
Mn H
2.0003000 1.0000000
Mn H
0.7767100 1.0000000
end
basis "Fe_aug-cc-pVQZ" SPHERICAL
Fe S
0.1327714E+08 1.976511E-06 -1.020185E-06 2.340322E-07 -5.062297E-08 -9.957952E-08 -1.678013E-07 -1.97919E-07
1987888.0000000 1.536912E-05 -7.935347E-06 1.821727E-06 -3.940586E-07 -7.925506E-07 -1.337004E-06 -1.454458E-06
452387.1000000 8.085571E-05 -4.173309E-05 9.571315E-06 -2.07034E-06 -4.031635E-06 -6.790249E-06 -8.296892E-06
128143.7000000 0.0003415253 -0.0001764249 4.052652E-05 -8.766406E-06 -1.780938E-05 -3.005871E-05 -3.147678E-05
41809.1700000 0.001243883 -0.0006426379 0.0001474531 -3.189537E-05 -6.14201E-05 -0.0001033899 -0.0001312505
15095.3300000 0.004047547 -0.00209744 0.0004830333 -0.0001044911 -0.00021473 -0.0003626365 -0.0003631851
5888.4380000 0.01198848 -0.00623875 0.001438609 -0.0003112113 -0.0005912544 -0.0009947359 -0.001321103
2442.8760000 0.03237358 -0.01707492 0.003983915 -0.0008620181 -0.001797193 -0.003038134 -0.002874345
1065.8570000 0.07854828 -0.0424857 0.01006355 -0.002178129 -0.004061089 -0.006831095 -0.009655667
484.9096000 0.1637396 -0.09392294 0.0232061 -0.00502697 -0.01073419 -0.01819172 -0.01565078
228.4585000 0.2687335 -0.1730554 0.0456678 -0.009908113 -0.01773464 -0.02987575 -0.0481821
110.7453000 0.2896317 -0.2386626 0.07169322 -0.01561357 -0.03586338 -0.06129076 -0.03801945
54.4311600 0.1554235 -0.1623971 0.05421018 -0.01187731 -0.01374002 -0.02302594 -0.09789664
25.0109600 0.06284331 0.1869345 -0.09163776 0.02031246 0.01645324 0.02701671 0.1990898
12.5926200 0.09927972 0.5495686 -0.3693219 0.08560291 0.2322749 0.4229967 0.2020013
6.3232020 0.06931444 0.3723118 -0.3616033 0.08702717 0.09256802 0.2153088 0.9776064
2.8833840 0.008885666 0.05057065 0.2734191 -0.07758197 -0.03322957 -0.4343164 -3.0035790
1.3828680 -0.00027762 -0.004072645 0.6889090 -0.2214919 -0.9860290 -1.9503480 1.8016620
0.6322010 1.27159E-06 -0.0002732199 0.3294179 -0.2196263 0.4046445 2.7202330 0.9747971
0.1492380 -1.537759E-05 -0.0002612296 0.01558687 0.2869893 1.6888890 -0.6123241 -3.8975570
0.0684940 2.552339E-05 0.0002547393 -0.004161049 0.5927434 -0.8479093 -1.4683290 5.2279090
Fe S
0.0303810 1.0000000
Fe S
0.0134800 1.0000000
Fe P
38282.0500000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030
9061.5560000 0.0000970 -0.0000340 0.0000070 0.0000110 0.0000220 -0.0000330
2944.4500000 0.0005660 -0.0001990 0.0000440 0.0000660 0.0001470 -0.0001780
1128.1580000 0.0025750 -0.0009110 0.0001970 0.0002950 0.0005980 -0.0008800
480.3380000 0.0096760 -0.0034370 0.0007510 0.0011340 0.0025270 -0.0030750
220.1368000 0.0306440 -0.0110420 0.0023910 0.0035850 0.0072600 -0.0107140
106.5482000 0.0815530 -0.0300610 0.0065950 0.0099500 0.0223000 -0.0269530
53.7426200 0.1752450 -0.0670490 0.0145700 0.0218100 0.0435920 -0.0662790
27.8631800 0.2884650 -0.1150700 0.0255290 0.0386610 0.0898240 -0.1011440
14.7438200 0.3307340 -0.1399170 0.0304850 0.0456280 0.0863280 -0.1704670
7.8933510 0.2127700 -0.0494800 0.0108530 0.0179580 0.0797000 -0.0837750
4.1794970 0.0562030 0.1917090 -0.0523850 -0.0815930 -0.2943090 0.6056490
2.1656690 0.0018070 0.4030120 -0.1032710 -0.1581940 -0.4046430 0.9572390
1.0972400 -0.0019990 0.3807170 -0.1212410 -0.1890710 -0.3242020 -1.7348360
0.5360850 -0.0011550 0.1693050 0.0008400 0.0446210 1.1898370 -0.0978650
0.2023740 -0.0000790 0.0178720 0.3272880 0.6116920 0.2280980 1.5748130
0.0817420 -0.0000030 -0.0014330 0.5442260 0.4461700 -0.8474340 -1.0818170
Fe P
0.0326620 1.0000000
Fe P
0.0130500 1.0000000
Fe D
338.5060000 0.0003560 -0.0003910 -0.0005650 -0.0008160
101.4920000 0.0032290 -0.0035760 -0.0051850 -0.0071240
39.1867000 0.0164140 -0.0181910 -0.0266110 -0.0385600
16.9034000 0.0551330 -0.0620900 -0.0930790 -0.1335670
7.7629600 0.1375020 -0.1592870 -0.2482970 -0.4152110
3.6988700 0.2425950 -0.2697760 -0.3498230 -0.2793690
1.7596300 0.3085230 -0.2389970 0.0369220 0.9276650
0.8166510 0.2998140 0.0619850 0.6494720 0.1855890
0.3638210 0.2150480 0.4136570 0.2342380 -1.0796160
0.1525410 0.0925770 0.4348780 -0.6097450 0.4197090
Fe D
0.0579910 1.0000000
Fe D
0.0220500 1.0000000
Fe F
5.1982000 1.0000000
Fe F
1.5504000 1.0000000
Fe F
0.4624000 1.0000000
Fe F
0.1551400 1.0000000
Fe G
3.7944000 1.0000000
Fe G
1.0668000 1.0000000
Fe G
0.4073800 1.0000000
Fe H
2.3842000 1.0000000
Fe H
0.9587800 1.0000000
end
basis "Co_aug-cc-pVQZ" SPHERICAL
Co S
0.1437022E+08 1.961579E-06 -1.032046E-06 2.357772E-07 -4.98388E-08 -9.633772E-08 -1.73362E-07 -1.968109E-07
2151540.0000000 1.525308E-05 -8.027614E-06 1.8353E-06 -3.879304E-07 -7.654083E-07 -1.376434E-06 -1.439789E-06
489625.7000000 8.024671E-05 -4.22193E-05 9.642951E-06 -2.038379E-06 -3.90364E-06 -7.026909E-06 -8.265947E-06
138690.3000000 0.0003389582 -0.0001784817 4.082978E-05 -8.630129E-06 -1.718665E-05 -3.089757E-05 -3.108989E-05
45249.8900000 0.001234551 -0.0006501411 0.000148563 -3.140519E-05 -5.95264E-05 -0.0001071929 -0.0001310184
16337.6200000 0.004017237 -0.002121909 0.0004866688 -0.0001028682 -0.0002070482 -0.0003721161 -0.0003577366
6373.0730000 0.01189936 -0.006311755 0.001449618 -0.0003064776 -0.0005737293 -0.001033758 -0.001321726
2643.9580000 0.03213721 -0.01727558 0.004015116 -0.0008488581 -0.001731567 -0.003111602 -0.00282163
1153.6140000 0.0779997 -0.04299353 0.0101482 -0.002146732 -0.003950029 -0.007127428 -0.009692646
524.8606000 0.1626825 -0.09507125 0.02342321 -0.004957499 -0.01033969 -0.01859372 -0.01528143
247.3069000 0.2671849 -0.1752212 0.0461722 -0.009792183 -0.01736027 -0.03148302 -0.04871094
119.9063000 0.2881411 -0.2416127 0.07262205 -0.01545065 -0.03449074 -0.06222078 -0.03611465
58.9642900 0.1548301 -0.1645933 0.0551247 -0.01181794 -0.0142204 -0.02684359 -0.1014559
27.1361600 0.06451896 0.1880060 -0.09356803 0.02031574 0.01816713 0.0349936 0.2059185
13.6891200 0.1030728 0.5505157 -0.3752066 0.08494754 0.2219044 0.4220093 0.1740209
6.8827710 0.07137991 0.3701682 -0.3595010 0.0845587 0.09496945 0.2573147 1.0618960
3.1446470 0.009131332 0.05007243 0.2821187 -0.07824438 -0.0535677 -0.5363089 -3.1875120
1.5062660 -0.0002919679 -0.003975686 0.6882851 -0.2161403 -0.9071045 -1.8561120 2.0527300
0.6872680 -5.581488E-06 -0.0002896409 0.3243680 -0.2120657 0.3491874 2.6514750 0.7962451
0.1609720 -1.732351E-05 -0.0002552515 0.01501498 0.2777048 1.5866890 -0.5228775 -3.7309490
0.0730170 2.132347E-05 0.0002182807 -0.003906005 0.5886342 -0.6425986 -1.4830860 5.0181100
Co S
0.0320710 1.0000000
Co S
0.0140900 1.0000000
Co P
41961.4000000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000040
9928.3060000 0.0000950 -0.0000340 0.0000070 0.0000110 0.0000230 -0.0000330
3224.9710000 0.0005570 -0.0001980 0.0000440 0.0000690 0.0001500 -0.0001850
1235.2930000 0.0025380 -0.0009060 0.0001990 0.0003080 0.0006200 -0.0008870
525.8469000 0.0095540 -0.0034280 0.0007600 0.0011870 0.0025920 -0.0032040
240.9762000 0.0303350 -0.0110390 0.0024250 0.0037600 0.0075710 -0.0108490
116.6418000 0.0809840 -0.0301570 0.0067060 0.0104780 0.0230010 -0.0283310
58.8483400 0.1746920 -0.0675490 0.0148900 0.0230580 0.0459430 -0.0673690
30.5291000 0.2885440 -0.1164660 0.0261810 0.0410950 0.0929370 -0.1083230
16.1694300 0.3311360 -0.1414410 0.0313100 0.0485290 0.0934070 -0.1719860
8.6642360 0.2128970 -0.0487170 0.0108480 0.0188210 0.0801520 -0.1084480
4.5919430 0.0562950 0.1946550 -0.0538620 -0.0889830 -0.3177930 0.7416070
2.3810480 0.0018950 0.4041480 -0.1061120 -0.1710610 -0.4378130 0.8082640
1.2062460 -0.0019550 0.3789040 -0.1217750 -0.1897640 -0.2329460 -1.7802720
0.5888220 -0.0011260 0.1673060 0.0038630 0.0718740 1.1648970 0.0636530
0.2246580 -0.0000740 0.0177190 0.3271980 0.6049170 0.1731560 1.4742420
0.0904360 -0.0000030 -0.0012520 0.5419610 0.4357830 -0.8160710 -1.0385490
Co P
0.0358480 1.0000000
Co P
0.0142100 1.0000000
Co D
375.3200000 0.0003560 -0.0004110 -0.0005450 -0.0008270
112.6040000 0.0032390 -0.0037740 -0.0050280 -0.0070410
43.5190000 0.0165690 -0.0193160 -0.0259450 -0.0392680
18.8147000 0.0559830 -0.0664370 -0.0911040 -0.1333410
8.6649100 0.1394030 -0.1705420 -0.2453950 -0.4342300
4.1371100 0.2443780 -0.2854770 -0.3481600 -0.2565540
1.9708000 0.3081070 -0.2328840 0.0700830 0.9662400
0.9150070 0.2972660 0.0944710 0.6494450 0.1097980
0.4073700 0.2136850 0.4201780 0.1939420 -1.0470350
0.1704440 0.0934140 0.4094740 -0.6184680 0.4375990
Co D
0.0643790 1.0000000
Co D
0.0243200 1.0000000
Co F
5.9832000 1.0000000
Co F
1.8045000 1.0000000
Co F
0.5442000 1.0000000
Co F
0.1841600 1.0000000
Co G
4.4514000 1.0000000
Co G
1.2700000 1.0000000
Co G
0.4963100 1.0000000
Co H
2.7959000 1.0000000
Co H
1.1579100 1.0000000
end
basis "Ni_aug-cc-pVQZ" SPHERICAL
Ni S
15503020.0000000 2.085023E-06 -7.298155E-07 2.453237E-07 -5.114261E-08 -9.762069E-08 -1.771733E-07 -1.988311E-07
2321071.0000000 1.621425E-05 -5.677768E-06 1.909637E-06 -3.980779E-07 -7.741142E-07 -1.397615E-06 -1.449716E-06
528180.2000000 8.530773E-05 -2.985922E-05 1.003489E-05 -2.092033E-06 -3.959746E-06 -7.203859E-06 -8.363444E-06
149604.0000000 0.0003603793 -0.0001262784 4.248835E-05 -8.856836E-06 -1.736914E-05 -3.128552E-05 -3.125532E-05
48809.0700000 0.001312632 -0.0004600252 0.0001546187 -3.223602E-05 -6.044953E-05 -0.0001102699 -0.0001327624
17622.3900000 0.004272395 -0.00150323 0.000506455 -0.0001055757 -0.0002090555 -0.0003755735 -0.0003589662
6874.2010000 0.01265994 -0.004479171 0.00150884 -0.0003146356 -0.0005834312 -0.0010679 -0.001341488
2851.8570000 0.03423065 -0.01232512 0.004178816 -0.0008714113 -0.001746713 -0.003128427 -0.002824018
1244.3340000 0.08326735 -0.03097639 0.01056668 -0.002205415 -0.004026784 -0.007410272 -0.009863607
566.1547000 0.1745758 -0.06998651 0.0243930 -0.005095517 -0.01042362 -0.01859501 -0.01523481
266.7873000 0.2898023 -0.1339256 0.04812101 -0.01008237 -0.01781172 -0.03322798 -0.04984489
129.3752000 0.3207323 -0.1966881 0.0756517 -0.0159207 -0.03466996 -0.0611844 -0.03522354
63.6516100 0.1778265 -0.1402258 0.05748534 -0.01222037 -0.01540945 -0.03286334 -0.1056424
29.3330200 0.03633007 0.1960730 -0.09783186 0.02115869 0.02086455 0.04844202 0.2138034
14.8221200 0.02089458 0.5564517 -0.3864536 0.08747304 0.2206820 0.3989880 0.1517675
7.4605130 0.01596954 0.3702167 -0.3606598 0.08511605 0.1073966 0.3379290 1.1804280
3.4135760 0.001730245 0.05396034 0.2888650 -0.08115683 -0.08310668 -0.7016224 -3.5264900
1.6328840 0.0004817365 0.004706492 0.6830917 -0.2166359 -0.8942999 -1.6944340 2.5508150
0.7435790 0.00012468 0.003736115 0.3206778 -0.2076958 0.3750141 2.5826800 0.4306461
0.1725920 2.340378E-05 -7.46805E-05 0.01651471 0.2699296 1.4967530 -0.5498758 -3.4500410
0.0774200 -1.348962E-05 9.575336E-05 0.0003124693 0.5842711 -0.5320390 -1.3945510 4.7403420
Ni S
0.0337010 1.0000000
Ni S
0.0146700 1.0000000
Ni P
45066.6200000 0.0000110 -0.0000040 0.0000010 0.0000020 0.0000030 0.0000040
10662.6400000 0.0000960 -0.0000350 0.0000070 0.0000140 0.0000240 0.0000360
3463.4310000 0.0005640 -0.0002020 0.0000410 0.0000840 0.0001550 0.0001990
1326.6240000 0.0025700 -0.0009250 0.0001860 0.0003710 0.0006460 0.0009590
564.7414000 0.0096770 -0.0034990 0.0007120 0.0014600 0.0026890 0.0034630
258.8288000 0.0307420 -0.0112800 0.0022690 0.0045370 0.0078990 0.0117560
125.3115000 0.0820650 -0.0308190 0.0062910 0.0129220 0.0239120 0.0306900
63.2423300 0.1768450 -0.0690360 0.0139340 0.0277660 0.0480060 0.0730810
32.8240600 0.2911620 -0.1187330 0.0245310 0.0509560 0.0962130 0.1168270
17.3969200 0.3308160 -0.1424430 0.0287700 0.0567450 0.0975820 0.1911630
9.3243940 0.2088190 -0.0431070 0.0087810 0.0241190 0.0770220 0.1065430
4.9388390 0.0537390 0.2034990 -0.0517310 -0.1250870 -0.3601360 -0.9499240
2.5620250 0.0017090 0.4062280 -0.0959450 -0.2065410 -0.4455890 -0.5636050
1.2992940 -0.0017980 0.3709380 -0.1106750 -0.2149830 -0.1165380 1.9346110
0.6346780 -0.0010460 0.1643120 0.0027270 0.2078190 1.1705030 -0.5101770
0.2322620 -0.0000620 0.0172650 0.3150270 0.6385420 -0.0389310 -1.1722970
0.0915460 0.0000000 -0.0016820 0.5428100 0.3262840 -0.7688140 1.0158980
Ni P
0.0356430 1.0000000
Ni P
0.0138800 1.0000000
Ni D
414.3427000 0.0003500 -0.0003620 -0.0005290 -0.0007870
124.3926000 0.0032000 -0.0033350 -0.0049280 -0.0067780
48.1154000 0.0164770 -0.0171760 -0.0253720 -0.0377260
20.8420000 0.0560010 -0.0592450 -0.0896540 -0.1291250
9.6221000 0.1392340 -0.1512320 -0.2387440 -0.4148090
4.6034000 0.2427760 -0.2544610 -0.3597210 -0.2839570
2.1963000 0.3040690 -0.2287180 0.0044440 0.8671940
1.0206000 0.2933190 0.0206160 0.5965470 0.2723270
0.4544000 0.2172590 0.3427530 0.3313020 -0.9868420
0.1900000 0.1046990 0.4738710 -0.5090090 0.1853600
Ni D
0.0715000 1.0000000
Ni D
0.0269100 1.0000000
Ni F
6.9134000 1.0000000
Ni F
2.1260000 1.0000000
Ni F
0.6538000 1.0000000
Ni F
0.2265000 1.0000000
Ni G
5.3123000 1.0000000
Ni G
1.5457000 1.0000000
Ni G
0.6237000 1.0000000
Ni H
3.3495000 1.0000000
Ni H
1.4486000 1.0000000
end
basis "Cu_aug-cc-pVQZ" SPHERICAL
Cu S
16665490.0000000 1.92221E-06 -1.082642E-06 2.389605E-07 -4.823436E-08 -8.876635E-08 -1.849356E-07 -1.980951E-07
2495213.0000000 1.494655E-05 -8.420869E-06 1.860009E-06 -3.753858E-07 -7.032135E-07 -1.461905E-06 -1.446191E-06
567850.7000000 7.863106E-05 -4.428625E-05 9.77258E-06 -1.972743E-06 -3.601366E-06 -7.510534E-06 -8.326308E-06
160853.1000000 0.0003321189 -0.0001872071 4.137619E-05 -8.349961E-06 -1.576871E-05 -3.274989E-05 -3.11938E-05
52481.8600000 0.001209649 -0.0006819265 0.0001505588 -3.039535E-05 -5.499726E-05 -0.0001148239 -0.0001320842
18948.8500000 0.003936231 -0.002225485 0.0004932175 -9.95301E-05 -0.0001897055 -0.0003935903 -0.0003585362
7391.6550000 0.01166031 -0.00661962 0.001469467 -0.0002967188 -0.0005311656 -0.001110617 -0.001333996
3066.5170000 0.03149512 -0.0181140 0.004071487 -0.0008217293 -0.001584593 -0.003284174 -0.002824728
1337.9940000 0.07646385 -0.04506622 0.01030091 -0.002081377 -0.003671316 -0.007697235 -0.009806333
608.7830000 0.1595162 -0.09955443 0.02381408 -0.004811149 -0.009458893 -0.01959013 -0.01529323
286.8980000 0.2618983 -0.1830558 0.04707008 -0.009537683 -0.01630134 -0.03444712 -0.04956573
139.1530000 0.2816708 -0.2510577 0.0742445 -0.01507351 -0.03145402 -0.06507176 -0.03583468
68.4945500 0.1509587 -0.1703417 0.05657657 -0.01161088 -0.01444712 -0.03269416 -0.1044906
31.6010800 0.07041955 0.1900077 -0.09760862 0.02032716 0.02037856 0.04738915 0.2105854
15.9915800 0.1180039 0.5507048 -0.3856399 0.08327403 0.1997307 0.4333712 0.1646732
8.0565100 0.08015187 0.3642532 -0.3540312 0.07953125 0.09475926 0.3189521 1.1505130
3.6903290 0.01020122 0.04868977 0.2983959 -0.07901524 -0.07935398 -0.7281955 -3.4837320
1.7629020 -0.0003720464 -0.003799993 0.6861809 -0.2054312 -0.7591353 -1.6631160 2.5166360
0.8012690 -2.206886E-05 -0.0003156308 0.3150989 -0.1985134 0.2365079 2.5132670 0.4429064
0.1842430 -2.401085E-05 -0.0002430411 0.01394564 0.2627133 1.4226040 -0.3736861 -3.4043100
0.0817930 1.529816E-05 0.0001553645 -0.00361164 0.5794031 -0.3066203 -1.4791020 4.6278500
Cu S
0.0353030 1.0000000
Cu S
0.0152400 1.0000000
Cu P
48218.4100000 0.0000110 -0.0000040 0.0000010 0.0000020 0.0000030 0.0000040
11420.5500000 0.0000970 -0.0000350 0.0000070 0.0000130 0.0000250 0.0000370
3713.5690000 0.0005690 -0.0002060 0.0000400 0.0000790 0.0001630 0.0001900
1423.7620000 0.0025890 -0.0009410 0.0001820 0.0003490 0.0006760 0.0009780
606.6041000 0.0097420 -0.0035560 0.0006970 0.0013730 0.0028080 0.0033080
278.2564000 0.0309300 -0.0114610 0.0022200 0.0042610 0.0082550 0.0119800
134.8449000 0.0825300 -0.0313090 0.0061630 0.0121460 0.0249460 0.0292070
68.1225400 0.1777580 -0.0701390 0.0136310 0.0260640 0.0501600 0.0751220
35.4008800 0.2922250 -0.1205620 0.0240330 0.0479070 0.1002890 0.1078350
18.7902900 0.3303490 -0.1435520 0.0278620 0.0528290 0.1023190 0.2073790
10.0835600 0.2068630 -0.0403270 0.0079750 0.0215750 0.0772410 0.0604060
5.3461200 0.0527930 0.2084660 -0.0511330 -0.1177830 -0.3844490 -0.8949770
2.7752280 0.0017180 0.4087240 -0.0923050 -0.1883970 -0.4513540 -0.5584020
1.4075640 -0.0017010 0.3682010 -0.1064580 -0.2019160 -0.0947780 1.8997060
0.6872130 -0.0009760 0.1596530 0.0037380 0.1737430 1.1731180 -0.5022240
0.2468220 -0.0000540 0.0159550 0.3105410 0.6368480 -0.0541330 -1.1824130
0.0962200 0.0000000 -0.0016810 0.5419030 0.3515180 -0.7282440 1.0445070
Cu P
0.0370370 1.0000000
Cu P
0.0142600 1.0000000
Cu D
527.8860000 0.0002560 -0.0003160 0.0003790 -0.0005930
158.7330000 0.0023780 -0.0029580 0.0035730 -0.0051060
61.5556000 0.0127220 -0.0158770 0.0192290 -0.0299220
26.8834000 0.0450120 -0.0568640 0.0699030 -0.1032930
12.5175000 0.1171960 -0.1535840 0.1993800 -0.3595680
6.0697700 0.2185550 -0.2811390 0.3488480 -0.4128070
2.9583190 0.2914480 -0.2685180 0.0513940 0.7476890
1.4141220 0.2971380 0.0231300 -0.5596790 0.5425150
0.6533290 0.2360920 0.3566200 -0.3845810 -0.9777060
0.2866920 0.1314440 0.4184700 0.4389250 -0.0886030
Cu D
0.1150140 1.0000000
Cu D
0.0461400 1.0000000
Cu F
7.7344000 1.0000000
Cu F
2.3909000 1.0000000
Cu F
0.7391000 1.0000000
Cu F
0.2574700 1.0000000
Cu G
6.0075000 1.0000000
Cu G
1.7760000 1.0000000
Cu G
0.7321200 1.0000000
Cu H
3.7909000 1.0000000
Cu H
1.6768100 1.0000000
end
basis "Zn_aug-cc-pVQZ" SPHERICAL
Zn S
0.1785293E+08 2.106603E-06 -6.503871E-07 2.455424E-07 4.916948E-08 -1.379282E-07 -1.951222E-07 -2.631275E-07
2673038.0000000 1.638051E-05 -5.059606E-06 1.911263E-06 3.829348E-07 -1.098688E-06 -1.513488E-06 -1.954514E-06
608324.4000000 8.617178E-05 -2.660362E-05 1.004137E-05 2.010287E-06 -5.581627E-06 -7.991991E-06 -1.098059E-05
172317.6000000 0.0003640028 -0.0001125168 4.25171E-05 8.520784E-06 -2.469757E-05 -3.361493E-05 -4.252529E-05
56222.6900000 0.001325778 -0.0004098844 0.0001546957 3.096268E-05 -8.4997E-05 -0.0001233416 -0.0001728905
20299.8500000 0.004315394 -0.001340085 0.0005068054 0.000101604 -0.000297955 -0.0004000292 -0.0004940605
7918.8710000 0.01278917 -0.003996271 0.001509742 0.0003021322 -0.0008180999 -0.001206705 -0.001731281
3285.3400000 0.03459541 -0.01102397 0.004183744 0.0008393851 -0.002498043 -0.003298144 -0.003952778
1433.5240000 0.08423468 -0.02783658 0.01058425 0.00211904 -0.005630866 -0.008503531 -0.01260194
652.2889000 0.1769497 -0.0635220 0.02447935 0.004923291 -0.01501607 -0.01932075 -0.02205362
307.4360000 0.2947718 -0.1235647 0.04837945 0.009713665 -0.02479935 -0.0395118 -0.06268701
149.1466000 0.3286054 -0.1860330 0.07630985 0.01549413 -0.05092472 -0.06074193 -0.05878225
73.4510800 0.1837326 -0.1345412 0.05798021 0.0117057 -0.01923797 -0.05154698 -0.1200370
33.9256200 0.0284564 0.2026370 -0.1010517 -0.02068558 0.0248084 0.0906352 0.2236128
17.1894700 -0.001562471 0.5627948 -0.3950702 -0.08652477 0.3402582 0.3930253 0.4980742
8.6665950 0.001057694 0.3687315 -0.3534286 -0.07840824 0.1317501 0.5283548 1.1915800
3.9725050 -0.0004832147 0.05055865 0.3070109 0.07950591 -0.2092734 -1.4626110 -5.6490630
1.8946650 0.0001795943 -0.00028561 0.6935144 0.2182560 -1.2899700 -0.8366769 6.8434890
0.8593850 -7.198366E-05 0.001213965 0.3040583 0.1957366 0.9898685 2.6151680 -3.3201000
0.1952560 2.200105E-05 -0.0001706895 0.01003318 -0.3195337 1.4779600 -2.2413220 -0.2249601
0.0858540 -1.56551E-05 0.0001266229 -0.004007622 -0.5833695 -1.2347640 0.7597394 1.9021540
Zn S
0.0367810 1.0000000
Zn S
0.0157600 1.0000000
Zn P
52867.9300000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030
12511.7900000 0.0000940 -0.0000350 0.0000060 0.0000110 0.0000240 -0.0000360
4065.2860000 0.0005510 -0.0002060 0.0000380 0.0000670 0.0001590 -0.0001740
1557.5950000 0.0025110 -0.0009420 0.0001730 0.0002960 0.0006460 -0.0009530
663.2892000 0.0094700 -0.0035700 0.0006640 0.0011570 0.0027470 -0.0030470
304.1561000 0.0301690 -0.0115400 0.0021200 0.0036340 0.0079380 -0.0117360
147.3680000 0.0808550 -0.0316520 0.0059160 0.0103070 0.0246010 -0.0270160
74.4546900 0.1751390 -0.0712850 0.0131530 0.0224820 0.0485760 -0.0747980
38.7149300 0.2897160 -0.1232840 0.0233720 0.0410330 0.1006820 -0.0982370
20.5702200 0.3298490 -0.1476380 0.0272210 0.0464600 0.0984680 -0.2150840
11.0542500 0.2092940 -0.0444770 0.0083340 0.0181460 0.0862350 -0.0322140
5.8746610 0.0562590 0.2053650 -0.0488600 -0.0943640 -0.3793800 0.7563080
3.0529360 0.0050520 0.4100860 -0.0888940 -0.1601770 -0.4203930 0.7019320
1.5472250 0.0009970 0.3721450 -0.1036180 -0.1808950 -0.1825620 -1.8141870
0.7541510 0.0001870 0.1581180 0.0010510 0.0948260 1.1778870 0.2914540
0.2653490 0.0000510 0.0145400 0.3030640 0.6291530 0.0519740 1.2956230
0.1020670 -0.0000130 -0.0016080 0.5427240 0.4083180 -0.7444770 -1.0670890
Zn P
0.0387550 1.0000000
Zn P
0.0147200 1.0000000
Zn D
639.7806000 0.0002080 -0.0002900 -0.0003170 0.0004520
192.6742000 0.0019540 -0.0027380 -0.0030560 0.0038790
74.8436800 0.0107110 -0.0151110 -0.0167530 0.0235700
32.8604800 0.0390570 -0.0556430 -0.0627120 0.0825260
15.3935300 0.1048480 -0.1558640 -0.1879800 0.2972800
7.5255120 0.2045690 -0.3034890 -0.3720840 0.4368320
3.7154290 0.2852080 -0.3062760 -0.0234390 -0.6042900
1.8064590 0.3014460 0.0333950 0.6054700 -0.6746050
0.8529730 0.2462280 0.4000750 0.3230630 0.9387020
0.3847800 0.1390160 0.3899720 -0.4713720 0.2779680
Zn D
0.1593370 1.0000000
Zn D
0.0659800 1.0000000
Zn F
8.6960000 1.0000000
Zn F
2.7236000 1.0000000
Zn F
0.8530000 1.0000000
Zn F
0.2994900 1.0000000
Zn G
6.8933000 1.0000000
Zn G
2.0693000 1.0000000
Zn G
0.8673600 1.0000000
Zn H
4.4136000 1.0000000
Zn H
2.0273400 1.0000000
end
basis "Ga_aug-cc-pVQZ" SPHERICAL
Ga S
11274496.0000000 0.0000041 -0.0000013 0.0000005 -0.0000001
1688053.4000000 0.0000316 -0.0000098 0.0000037 -0.0000009
384140.8300000 0.0001662 -0.0000515 0.0000197 -0.0000046
108807.0300000 0.0007017 -0.0002176 0.0000830 -0.0000193
35497.6910000 0.0025508 -0.0007932 0.0003029 -0.0000705
12815.1040000 0.0082653 -0.0025821 0.0009850 -0.0002290
4998.1087000 0.0241950 -0.0076652 0.0029341 -0.0006835
2072.8848000 0.0636572 -0.0207567 0.0079572 -0.0018505
903.7458200 0.1457651 -0.0507758 0.0196761 -0.0045930
410.4430700 0.2703313 -0.1073802 0.0421783 -0.0098343
192.6063600 0.3491571 -0.1806520 0.0738645 -0.0173849
92.0496780 0.2374433 -0.1736701 0.0747531 -0.0175752
42.0478110 0.0480833 0.1108251 -0.0534108 0.0125254
21.0692170 -0.0022966 0.5418366 -0.3573919 0.0903400
10.4479150 0.0017904 0.4467899 -0.4250713 0.1104721
4.7776580 -0.0008276 0.0762105 0.2010992 -0.0612119
2.2825660 0.0003543 -0.0009371 0.7145966 -0.2561768
1.0353030 -0.0001411 0.0017806 0.3688149 -0.2603772
Ga S
0.2576740 1.0000000
Ga S
0.1191790 1.0000000
Ga S
0.0512940 1.0000000
Ga S
0.0184750 1.0000000
Ga P
22059.7710000 0.0000547 -0.0000207 0.0000034
5222.3129000 0.0004865 -0.0001846 0.0000300
1696.0601000 0.0027990 -0.0010640 0.0001750
648.7657300 0.0122396 -0.0046946 0.0007642
275.1026700 0.0427476 -0.0166486 0.0027458
125.3463400 0.1187187 -0.0478114 0.0078140
60.0543340 0.2485828 -0.1045303 0.0174215
29.7237680 0.3601622 -0.1612965 0.0264852
15.0397810 0.2950171 -0.1143170 0.0193950
7.5722730 0.0984794 0.1459056 -0.0313129
3.7386760 0.0087671 0.4271989 -0.0801634
1.7967880 0.0013961 0.4240415 -0.1001729
0.8299100 0.0000770 0.1599440 -0.0105878
Ga P
0.2728740 1.0000000
Ga P
0.1015400 1.0000000
Ga P
0.0376580 1.0000000
Ga P
0.0114060 1.0000000
Ga D
766.4369600 0.0001745
231.0042500 0.0016577
89.7812380 0.0092899
39.5466810 0.0348905
18.6075830 0.0963453
9.1512870 0.1955703
4.5650050 0.2835942
2.2530660 0.3082515
1.0867230 0.2519620
Ga D
0.5033040 1.0000000
Ga D
0.2122830 1.0000000
Ga D
0.0828000 1.0000000
Ga D
0.0279000 1.0000000
Ga F
0.1810000 1.0000000
Ga F
0.4710000 1.0000000
Ga F
0.0655000 1.0000000
Ga G
0.4032000 1.0000000
Ga G
0.1680000 1.0000000
end
basis "Ge_aug-cc-pVQZ" SPHERICAL
Ge S
12360507.0000000 0.0000039 -0.0000012 0.0000005 -0.0000001
1850697.8000000 0.0000305 -0.0000095 0.0000037 -0.0000009
421131.4200000 0.0001605 -0.0000499 0.0000192 -0.0000049
119278.2600000 0.0006776 -0.0002109 0.0000813 -0.0000208
38912.2770000 0.0024637 -0.0007686 0.0002965 -0.0000761
14048.6820000 0.0079835 -0.0025025 0.0009648 -0.0002472
5480.6992000 0.0233774 -0.0074259 0.0028715 -0.0007373
2274.2055000 0.0615742 -0.0201249 0.0077973 -0.0019981
992.2412900 0.1415076 -0.0492986 0.0192922 -0.0049640
450.9996600 0.2646942 -0.1048683 0.0416200 -0.0106930
211.8202400 0.3483257 -0.1783275 0.0735368 -0.0190843
101.4110200 0.2454196 -0.1789581 0.0778320 -0.0201643
46.9140900 0.0535646 0.0873842 -0.0423582 0.0108362
23.5089500 -0.0018380 0.5270920 -0.3447537 0.0962110
11.6813110 0.0018049 0.4679551 -0.4456713 0.1279979
5.4345260 -0.0008476 0.0892206 0.1511544 -0.0506065
2.6088080 0.0003668 -0.0003423 0.7174295 -0.2852917
1.1984420 -0.0001542 0.0019144 0.4035634 -0.3065359
Ge S
0.3298080 1.0000000
Ge S
0.1554330 1.0000000
Ge S
0.0669130 1.0000000
Ge S
0.0263900 1.0000000
Ge P
24017.4660000 0.0000531 -0.0000204 0.0000040
5685.7175000 0.0004720 -0.0001818 0.0000357
1846.4859000 0.0027187 -0.0010491 0.0002080
706.2498100 0.0119145 -0.0046392 0.0009121
299.4561000 0.0417625 -0.0165090 0.0032823
136.4390400 0.1165894 -0.0476609 0.0094139
65.3901550 0.2458338 -0.1049678 0.0210917
32.3937350 0.3591261 -0.1633745 0.0325000
16.4156160 0.2977929 -0.1180998 0.0239972
8.2877870 0.1017708 0.1420178 -0.0371186
4.1126340 0.0094072 0.4274324 -0.0988130
1.9988540 0.0014350 0.4256167 -0.1235659
0.9442910 0.0000354 0.1582034 -0.0110133
Ge P
0.3412110 1.0000000
Ge P
0.1343500 1.0000000
Ge P
0.0517350 1.0000000
Ge P
0.0185500 1.0000000
Ge D
864.6741100 0.0001645
261.0376300 0.0015654
101.7703000 0.0087954
45.1166410 0.0331852
21.4306860 0.0919537
10.6598610 0.1892017
5.3922870 0.2805892
2.7044970 0.3117474
1.3285440 0.2554197
Ge D
0.6264520 1.0000000
Ge D
0.2660130 1.0000000
Ge D
0.1063000 1.0000000
Ge D
0.0397000 1.0000000
Ge F
0.5492000 1.0000000
Ge F
0.2190000 1.0000000
Ge F
0.0884000 1.0000000
Ge G
0.4681000 1.0000000
Ge G
0.2143000 1.0000000
end
basis "As_aug-cc-pVQZ" SPHERICAL
As S
13600341.0000000 0.0000038 -0.0000012 0.0000005 -0.0000001
2036507.3000000 0.0000292 -0.0000091 0.0000036 -0.0000010
463432.7800000 0.0001538 -0.0000480 0.0000187 -0.0000052
131259.9400000 0.0006496 -0.0002028 0.0000790 -0.0000217
42819.1920000 0.0023625 -0.0007392 0.0002881 -0.0000794
15457.0190000 0.0076609 -0.0024089 0.0009386 -0.0002583
6028.4583000 0.0224672 -0.0071538 0.0027946 -0.0007709
2500.5599000 0.0593425 -0.0194333 0.0076098 -0.0020946
1090.6149000 0.1371015 -0.0477471 0.0188699 -0.0052164
495.6215400 0.2589472 -0.1022639 0.0410063 -0.0113163
232.8166900 0.3472847 -0.1758326 0.0731275 -0.0203935
111.6311800 0.2534247 -0.1837494 0.0807194 -0.0224664
52.2699500 0.0596266 0.0648276 -0.0316300 0.0085590
26.1498780 -0.0011861 0.5109281 -0.3317376 0.0995692
13.0187570 0.0017791 0.4873143 -0.4638221 0.1434501
6.1554320 -0.0008455 0.1033636 0.1036990 -0.0371901
2.9591270 0.0003660 0.0006355 0.7182986 -0.3085368
1.3738740 -0.0001622 0.0019766 0.4353305 -0.3478649
As S
0.4088500 1.0000000
As S
0.1945110 1.0000000
As S
0.0836410 1.0000000
As S
0.0324990 1.0000000
As P
25570.4180000 0.0000533 -0.0000208 0.0000046
6052.9237000 0.0004744 -0.0001855 0.0000412
1965.7002000 0.0027330 -0.0010704 0.0002393
751.7722900 0.0119871 -0.0047392 0.0010531
318.6814000 0.0420766 -0.0168885 0.0037863
145.1474900 0.1175891 -0.0488445 0.0109101
69.5411620 0.2478747 -0.1075989 0.0243853
34.4513760 0.3605148 -0.1669376 0.0376482
17.4606100 0.2955921 -0.1169214 0.0265137
8.8086090 0.0992163 0.1514505 -0.0445464
4.3786460 0.0087866 0.4371731 -0.1167681
2.1444050 0.0014462 0.4197078 -0.1409441
1.0293500 -0.0000447 0.1437636 -0.0012121
As P
0.4046360 1.0000000
As P
0.1656220 1.0000000
As P
0.0656100 1.0000000
As P
0.0236980 1.0000000
As D
996.9796000 0.0001462
300.9851800 0.0014034
117.2347300 0.0080195
51.9569040 0.0310048
24.6894400 0.0878478
12.2951710 0.1852250
6.2446520 0.2808251
3.1554600 0.3163198
1.5680490 0.2571192
As D
0.7486470 1.0000000
As D
0.3191250 1.0000000
As D
0.1300000 1.0000000
As D
0.0531000 1.0000000
As F
0.2640000 1.0000000
As F
0.6440000 1.0000000
As F
0.1132000 1.0000000
As G
0.5465000 1.0000000
As G
0.2390000 1.0000000
end
basis "Se_aug-cc-pVQZ" SPHERICAL
Se S
15011000.0000000 0.0000036 -0.0000011 0.0000004 -0.0000001
2247500.0000000 0.0000279 -0.0000087 0.0000034 -0.0000010
511450.0000000 0.0001466 -0.0000459 0.0000181 -0.0000053
144870.0000000 0.0006190 -0.0001939 0.0000763 -0.0000223
47261.0000000 0.0022514 -0.0007064 0.0002781 -0.0000814
17062.0000000 0.0073030 -0.0023030 0.0009068 -0.0002649
6654.5000000 0.0214442 -0.0068425 0.0026999 -0.0007906
2759.8000000 0.0568122 -0.0186335 0.0073726 -0.0021539
1203.2000000 0.1320807 -0.0459512 0.0183360 -0.0053812
546.5300000 0.2523469 -0.0992193 0.0401812 -0.0117694
256.6300000 0.3459296 -0.1728813 0.0724864 -0.0214629
123.1400000 0.2623890 -0.1884973 0.0835626 -0.0246904
58.2630000 0.0667938 0.0422610 -0.0207592 0.0057774
29.0230000 -0.0003332 0.4936791 -0.3183535 0.1015209
14.4650000 0.0017275 0.5052818 -0.4798333 0.1578570
6.9348000 -0.0008299 0.1184150 0.0592819 -0.0224219
3.3299000 0.0003578 0.0019567 0.7174116 -0.3290776
1.5600000 -0.0001666 0.0019648 0.4638636 -0.3873443
Se S
0.4929100 1.0000000
Se S
0.2352500 1.0000000
Se S
0.1003700 1.0000000
Se S
0.0381520 1.0000000
Se P
25217.0000000 0.0000610 -0.0000241 0.0000058
5969.9000000 0.0005424 -0.0002152 0.0000520
1938.9000000 0.0031174 -0.0012386 0.0002998
741.6600000 0.0135977 -0.0054607 0.0013201
314.5000000 0.0472788 -0.0192936 0.0046857
143.3100000 0.1297856 -0.0549715 0.0133737
68.6500000 0.2657383 -0.1177952 0.0289245
33.9950000 0.3673544 -0.1740782 0.0429454
17.1850000 0.2747805 -0.0955798 0.0223272
8.5740000 0.0791679 0.2059714 -0.0636031
4.2206000 0.0051349 0.4735431 -0.1436147
2.0521000 0.0013319 0.3831922 -0.1447293
0.9615600 -0.0002033 0.0920872 0.0630380
Se P
0.4215100 1.0000000
Se P
0.1762600 1.0000000
Se P
0.0706630 1.0000000
Se P
0.0265690 1.0000000
Se D
1143.4000000 0.0001301
345.3300000 0.0012573
134.4600000 0.0072882
59.5670000 0.0288647
28.2830000 0.0838987
14.0610000 0.1819771
7.1390000 0.2826057
3.6148000 0.3220453
1.8072000 0.2581633
Se D
0.8694400 1.0000000
Se D
0.3703600 1.0000000
Se D
0.1530000 1.0000000
Se D
0.0619000 1.0000000
Se F
0.2840000 1.0000000
Se F
0.7097000 1.0000000
Se F
0.1240000 1.0000000
Se G
0.5730000 1.0000000
Se G
0.2630000 1.0000000
end
basis "Br_aug-cc-pVQZ" SPHERICAL
Br S
16475000.0000000 0.0000034 -0.0000011 0.0000004 -0.0000001
2466600.0000000 0.0000267 -0.0000084 0.0000033 -0.0000010
561310.0000000 0.0001404 -0.0000441 0.0000175 -0.0000054
158990.0000000 0.0005927 -0.0001862 0.0000740 -0.0000227
51869.0000000 0.0021561 -0.0006783 0.0002697 -0.0000827
18726.0000000 0.0069959 -0.0022122 0.0008799 -0.0002694
7303.6000000 0.0205645 -0.0065752 0.0026198 -0.0008042
3029.1000000 0.0545893 -0.0179328 0.0071671 -0.0021949
1320.8000000 0.1275226 -0.0443321 0.0178561 -0.0054939
600.0300000 0.2459780 -0.0963478 0.0393960 -0.0120960
281.9000000 0.3436508 -0.1696814 0.0717102 -0.0222623
135.5400000 0.2702530 -0.1920769 0.0858877 -0.0266063
64.8700000 0.0744795 0.0208731 -0.0103861 0.0027580
32.1290000 0.0008787 0.4744996 -0.3040135 0.1016803
16.0370000 0.0015755 0.5214907 -0.4933178 0.1704132
7.7849000 -0.0007602 0.1348001 0.0160890 -0.0062220
3.7247000 0.0003211 0.0036614 0.7146686 -0.3452570
1.7583000 -0.0001586 0.0018840 0.4904795 -0.4234840
Br S
0.5833100 1.0000000
Br S
0.2785600 1.0000000
Br S
0.1182900 1.0000000
Br S
0.0442700 1.0000000
Br P
26607.0000000 0.0000619 -0.0000248 0.0000064
6298.2000000 0.0005499 -0.0002212 0.0000572
2045.2000000 0.0031620 -0.0012736 0.0003297
782.1600000 0.0137979 -0.0056179 0.0014562
331.6300000 0.0479812 -0.0198600 0.0051591
151.1100000 0.1315710 -0.0565531 0.0147617
72.3920000 0.2685861 -0.1209479 0.0317694
35.8620000 0.3683473 -0.1773098 0.0470680
18.1340000 0.2711363 -0.0921472 0.0223871
9.0430000 0.0762222 0.2187683 -0.0720254
4.4500000 0.0046749 0.4854670 -0.1626429
2.1661000 0.0012565 0.3721970 -0.1496503
0.9962800 -0.0002357 0.0776907 0.1064517
Br P
0.4544300 1.0000000
Br P
0.1940400 1.0000000
Br P
0.0789970 1.0000000
Br P
0.0305130 1.0000000
Br D
1289.6000000 0.0001190
389.7500000 0.0011551
151.7600000 0.0067648
67.2230000 0.0273017
31.9130000 0.0809298
15.8570000 0.1794011
8.0545000 0.2840086
4.0887000 0.3266797
2.0556000 0.2584900
Br D
0.9950900 1.0000000
Br D
0.4231300 1.0000000
Br D
0.1779000 1.0000000
Br D
0.0829000 1.0000000
Br F
0.3407000 1.0000000
Br F
0.8257000 1.0000000
Br F
0.1748000 1.0000000
Br G
0.6491000 1.0000000
Br G
0.3110000 1.0000000
end
basis "Kr_aug-cc-pVQZ" SPHERICAL
Kr S
18226108.0000000 0.0000032 -0.0000010 0.0000004 -0.0000001
2728802.5000000 0.0000252 -0.0000079 0.0000032 -0.0000010
620997.7100000 0.0001328 -0.0000418 0.0000168 -0.0000053
175899.5800000 0.0005607 -0.0001766 0.0000709 -0.0000226
57387.4970000 0.0020401 -0.0006434 0.0002582 -0.0000823
20717.1810000 0.0066235 -0.0020999 0.0008433 -0.0002684
8078.8899000 0.0194996 -0.0062453 0.0025115 -0.0008014
3349.5170000 0.0519364 -0.0170804 0.0068921 -0.0021937
1459.7812000 0.1221166 -0.0423815 0.0172220 -0.0055074
662.8939100 0.2383653 -0.0928679 0.0383159 -0.0122266
311.3921500 0.3407051 -0.1657390 0.0705438 -0.0227617
149.9375100 0.2792855 -0.1955088 0.0880717 -0.0283606
72.4982490 0.0840992 -0.0016409 0.0006328 -0.0007565
35.5693540 0.0025042 0.4530071 -0.2881065 0.1001365
17.7666330 0.0013574 0.5370751 -0.5049797 0.1815332
8.7123830 -0.0006591 0.1528971 -0.0267773 0.0111867
4.1449710 0.0002701 0.0057411 0.7098718 -0.3575843
1.9696490 -0.0001436 0.0017414 0.5158020 -0.4572305
Kr S
0.6799520 1.0000000
Kr S
0.3245020 1.0000000
Kr S
0.1374410 1.0000000
Kr S
0.0503880 1.0000000
Kr P
28600.8310000 0.0000605 -0.0000246 0.0000067
6770.9912000 0.0005378 -0.0002192 0.0000596
2199.0489000 0.0030934 -0.0012628 0.0003432
841.1795700 0.0135150 -0.0055756 0.0015190
356.7663300 0.0470959 -0.0197546 0.0053881
162.6362000 0.1296200 -0.0564488 0.0154935
77.9660350 0.2661108 -0.1214923 0.0335176
38.6614890 0.3678058 -0.1794907 0.0501911
19.5767910 0.2740372 -0.0962314 0.0244550
9.7917610 0.0787113 0.2163190 -0.0752953
4.8353830 0.0049842 0.4899721 -0.1760534
2.3681250 0.0012267 0.3726758 -0.1570724
1.0899960 -0.0002448 0.0750088 0.1304579
Kr P
0.5045880 1.0000000
Kr P
0.2184550 1.0000000
Kr P
0.0899590 1.0000000
Kr P
0.0344570 1.0000000
Kr D
1437.7792000 0.0001108
434.2684600 0.0010828
168.9269900 0.0064065
74.7775350 0.0262379
35.5160240 0.0788235
17.6710510 0.1770677
9.0046110 0.2839622
4.5947730 0.3294702
2.3264860 0.2589001
Kr D
1.1332470 1.0000000
Kr D
0.4813070 1.0000000
Kr D
0.2053000 1.0000000
Kr D
0.1039000 1.0000000
Kr F
0.4130000 1.0000000
Kr F
0.9557000 1.0000000
Kr F
0.2256000 1.0000000
Kr G
0.7395000 1.0000000
Kr G
0.3590000 1.0000000
end
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