/usr/share/psi/basis/cc-pvqz-dk.gbs is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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!
! cc-pVQZ-DK EMSL Basis Set Exchange Library 5/15/11 5:48 PM
! Original basis sets:
! Elements References
! -------- ----------
! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
! B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
! Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr.,
! J. Chem. Phys., 110, 7667 (1999).
! Original exponents recontracted: W.A. de Jong, R.J. Harrison and D.A. Dixon,
! J. Chem. Phys. 114, 48 (2001).
! Sc - Zn: (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] N.B. Balabanov and K.A.
! Peterson, J. Chem. Phys.,
! 123, 064107 (2005)
!
****
H 0
S 3 1.00
82.6400000 0.0020131
12.4100000 0.0153499
2.8240000 0.0755920
S 1 1.00
0.7977000 1.0000000
S 1 1.00
0.2581000 1.0000000
S 1 1.00
0.0898900 1.0000000
P 1 1.00
2.2920000 1.0000000
P 1 1.00
0.8380000 1.0000000
P 1 1.00
0.2920000 1.0000000
D 1 1.00
2.0620000 1.0000000
D 1 1.00
0.6620000 1.0000000
F 1 1.00
1.3970000 1.0000000
****
He 0
S 4 1.00
528.5000000 0.0009592
79.3100000 0.0072329
18.0500000 0.0360060
5.0850000 0.1278065
S 1 1.00
1.6090000 1.0000000
S 1 1.00
0.5363000 1.0000000
S 1 1.00
0.1833000 1.0000000
P 1 1.00
5.9940000 1.0000000
P 1 1.00
1.7450000 1.0000000
P 1 1.00
0.5600000 1.0000000
D 1 1.00
4.2990000 1.0000000
D 1 1.00
1.2230000 1.0000000
F 1 1.00
2.6800000 1.0000000
****
Li 0
S 9 1.00
6601.0000000 0.0001428
989.7000000 0.0009372
225.7000000 0.0047683
64.2900000 0.0192504
21.1800000 0.0631135
7.7240000 0.1632570
3.0030000 0.3148261
1.2120000 0.3938785
0.4930000 0.1968621
S 9 1.00
6601.0000000 -0.0000223
989.7000000 -0.0001464
225.7000000 -0.0007479
64.2900000 -0.0030295
21.1800000 -0.0101354
7.7240000 -0.0271075
3.0030000 -0.0573626
1.2120000 -0.0939079
0.4930000 -0.1210364
S 1 1.00
0.0951500 1.0000000
S 1 1.00
0.0479100 1.0000000
S 1 1.00
0.0222000 1.0000000
P 3 1.00
6.2500000 0.0033908
1.3700000 0.0193161
0.3672000 0.0791011
P 1 1.00
0.1192000 1.0000000
P 1 1.00
0.0447400 1.0000000
P 1 1.00
0.0179500 1.0000000
D 1 1.00
0.3440000 1.0000000
D 1 1.00
0.1530000 1.0000000
D 1 1.00
0.0680000 1.0000000
F 1 1.00
0.2460000 1.0000000
F 1 1.00
0.1292000 1.0000000
G 1 1.00
0.2380000 1.0000000
****
Be 0
S 9 1.00
14630.0000000 0.0001304
2191.0000000 0.0007604
498.2000000 0.0038026
140.9000000 0.0155612
45.8600000 0.0529953
16.4700000 0.1458045
6.3190000 0.3027037
2.5350000 0.4048329
1.0350000 0.2222552
S 9 1.00
14630.0000000 -0.0000237
2191.0000000 -0.0001391
498.2000000 -0.0006922
140.9000000 -0.0028756
45.8600000 -0.0098388
16.4700000 -0.0286430
6.3190000 -0.0637779
2.5350000 -0.1172570
1.0350000 -0.1210701
S 1 1.00
0.2528000 1.0000000
S 1 1.00
0.1052000 1.0000000
S 1 1.00
0.0426100 1.0000000
P 3 1.00
14.0300000 0.0041084
3.1680000 0.0256337
0.9024000 0.1037812
P 1 1.00
0.3036000 1.0000000
P 1 1.00
0.1130000 1.0000000
P 1 1.00
0.0428600 1.0000000
D 1 1.00
1.0720000 1.0000000
D 1 1.00
0.4410000 1.0000000
D 1 1.00
0.1811000 1.0000000
F 1 1.00
0.4810000 1.0000000
F 1 1.00
0.2550000 1.0000000
G 1 1.00
0.4150000 1.0000000
****
B 0
S 9 1.00
23870.0000000 0.0001428
3575.0000000 0.0007616
812.8000000 0.0037058
229.7000000 0.0150963
74.6900000 0.0516294
26.8100000 0.1434860
10.3200000 0.3009872
4.1780000 0.4033443
1.7270000 0.2251446
S 9 1.00
23870.0000000 -0.0000288
3575.0000000 -0.0001545
812.8000000 -0.0007473
229.7000000 -0.0030957
74.6900000 -0.0106287
26.8100000 -0.0314278
10.3200000 -0.0710579
4.1780000 -0.1321386
1.7270000 -0.1228547
S 1 1.00
0.4704000 1.0000000
S 1 1.00
0.1896000 1.0000000
S 1 1.00
0.0739400 1.0000000
P 3 1.00
22.2600000 0.0051124
5.0580000 0.0332200
1.4870000 0.1323136
P 1 1.00
0.5071000 1.0000000
P 1 1.00
0.1812000 1.0000000
P 1 1.00
0.0646300 1.0000000
D 1 1.00
1.1100000 1.0000000
D 1 1.00
0.4020000 1.0000000
D 1 1.00
0.1450000 1.0000000
F 1 1.00
0.8820000 1.0000000
F 1 1.00
0.3110000 1.0000000
G 1 1.00
0.6730000 1.0000000
****
C 0
S 9 1.00
33980.0000000 0.0001631
5089.0000000 0.0008131
1157.0000000 0.0038480
326.6000000 0.0155770
106.1000000 0.0532169
38.1100000 0.1473186
14.7500000 0.3057064
6.0350000 0.3990689
2.5300000 0.2167636
S 9 1.00
33980.0000000 -0.0000347
5089.0000000 -0.0001740
1157.0000000 -0.0008193
326.6000000 -0.0033743
106.1000000 -0.0115871
38.1100000 -0.0342621
14.7500000 -0.0772516
6.0350000 -0.1415421
2.5300000 -0.1176683
S 1 1.00
0.7355000 1.0000000
S 1 1.00
0.2905000 1.0000000
S 1 1.00
0.1111000 1.0000000
P 3 1.00
34.5100000 0.0054084
7.9150000 0.0361681
2.3680000 0.1425195
P 1 1.00
0.8132000 1.0000000
P 1 1.00
0.2890000 1.0000000
P 1 1.00
0.1007000 1.0000000
D 1 1.00
1.8480000 1.0000000
D 1 1.00
0.6490000 1.0000000
D 1 1.00
0.2280000 1.0000000
F 1 1.00
1.4190000 1.0000000
F 1 1.00
0.4850000 1.0000000
G 1 1.00
1.0110000 1.0000000
****
N 0
S 9 1.00
45840.0000000 0.0001837
6868.0000000 0.0008652
1563.0000000 0.0039619
442.4000000 0.0158295
144.3000000 0.0535430
52.1800000 0.1471714
20.3400000 0.3047729
8.3810000 0.3973010
3.5290000 0.2172331
S 9 1.00
45840.0000000 -0.0000405
6868.0000000 -0.0001916
1563.0000000 -0.0008729
442.4000000 -0.0035503
144.3000000 -0.0120742
52.1800000 -0.0355377
20.3400000 -0.0801985
8.3810000 -0.1467880
3.5290000 -0.1158517
S 1 1.00
1.0540000 1.0000000
S 1 1.00
0.4118000 1.0000000
S 1 1.00
0.1552000 1.0000000
P 3 1.00
49.3300000 0.0055788
11.3700000 0.0380245
3.4350000 0.1490854
P 1 1.00
1.1820000 1.0000000
P 1 1.00
0.4173000 1.0000000
P 1 1.00
0.1428000 1.0000000
D 1 1.00
2.8370000 1.0000000
D 1 1.00
0.9680000 1.0000000
D 1 1.00
0.3350000 1.0000000
F 1 1.00
2.0270000 1.0000000
F 1 1.00
0.6850000 1.0000000
G 1 1.00
1.4270000 1.0000000
****
O 0
S 9 1.00
61420.0000000 0.0001989
9199.0000000 0.0008884
2091.0000000 0.0039425
590.9000000 0.0156072
192.3000000 0.0529461
69.3200000 0.1464382
26.9700000 0.3054148
11.1000000 0.3979979
4.6820000 0.2164354
S 9 1.00
61420.0000000 -0.0000452
9199.0000000 -0.0002026
2091.0000000 -0.0008948
590.9000000 -0.0036058
192.3000000 -0.0123033
69.3200000 -0.0364684
26.9700000 -0.0831671
11.1000000 -0.1521740
4.6820000 -0.1146271
S 1 1.00
1.4280000 1.0000000
S 1 1.00
0.5547000 1.0000000
S 1 1.00
0.2067000 1.0000000
P 3 1.00
63.4200000 0.0061107
14.6600000 0.0418957
4.4590000 0.1612329
P 1 1.00
1.5310000 1.0000000
P 1 1.00
0.5302000 1.0000000
P 1 1.00
0.1750000 1.0000000
D 1 1.00
3.7750000 1.0000000
D 1 1.00
1.3000000 1.0000000
D 1 1.00
0.4440000 1.0000000
F 1 1.00
2.6660000 1.0000000
F 1 1.00
0.8590000 1.0000000
G 1 1.00
1.8460000 1.0000000
****
F 0
S 9 1.00
74530.0000000 0.0002270
11170.0000000 0.0009782
2543.0000000 0.0042187
721.0000000 0.0164262
235.9000000 0.0549597
85.6000000 0.1501715
33.5500000 0.3084373
13.9300000 0.3941862
5.9150000 0.2103451
S 9 1.00
74530.0000000 -0.0000526
11170.0000000 -0.0002277
2543.0000000 -0.0009777
721.0000000 -0.0038762
235.9000000 -0.0130575
85.6000000 -0.0383358
33.5500000 -0.0864713
13.9300000 -0.1559566
5.9150000 -0.1099779
S 1 1.00
1.8430000 1.0000000
S 1 1.00
0.7124000 1.0000000
S 1 1.00
0.2637000 1.0000000
P 3 1.00
80.3900000 0.0064367
18.6300000 0.0443407
5.6940000 0.1686436
P 1 1.00
1.9530000 1.0000000
P 1 1.00
0.6702000 1.0000000
P 1 1.00
0.2166000 1.0000000
D 1 1.00
5.0140000 1.0000000
D 1 1.00
1.7250000 1.0000000
D 1 1.00
0.5860000 1.0000000
F 1 1.00
3.5620000 1.0000000
F 1 1.00
1.1480000 1.0000000
G 1 1.00
2.3760000 1.0000000
****
Ne 0
S 9 1.00
99920.0000000 0.0002309
14960.0000000 0.0009487
3399.0000000 0.0039528
958.9000000 0.0152737
311.2000000 0.0517892
111.7000000 0.1445869
43.3200000 0.3048408
17.8000000 0.3992901
7.5030000 0.2177599
S 9 1.00
99920.0000000 -0.0000543
14960.0000000 -0.0002242
3399.0000000 -0.0009299
958.9000000 -0.0036578
311.2000000 -0.0124756
111.7000000 -0.0373656
43.3200000 -0.0864225
17.8000000 -0.1585073
7.5030000 -0.1131074
S 1 1.00
2.3370000 1.0000000
S 1 1.00
0.9001000 1.0000000
S 1 1.00
0.3301000 1.0000000
P 3 1.00
99.6800000 0.0066835
23.1500000 0.0461632
7.1080000 0.1735949
P 1 1.00
2.4410000 1.0000000
P 1 1.00
0.8339000 1.0000000
P 1 1.00
0.2662000 1.0000000
D 1 1.00
6.4710000 1.0000000
D 1 1.00
2.2130000 1.0000000
D 1 1.00
0.7470000 1.0000000
F 1 1.00
4.6570000 1.0000000
F 1 1.00
1.5240000 1.0000000
G 1 1.00
2.9830000 1.0000000
****
Na 0
S 16 1.00
1224000.0000000 0.0000384
183200.0000000 0.0001214
41700.0000000 0.0003735
11810.0000000 0.0011226
3853.0000000 0.0034243
1391.0000000 0.0102715
542.5000000 0.0289918
224.9000000 0.0741036
97.9300000 0.1636649
44.3100000 0.2887998
20.6500000 0.3459070
9.7290000 0.2058713
4.2280000 0.0325950
1.9690000 -0.0006392
0.8890000 0.0014474
0.3964000 -0.0001751
S 16 1.00
1224000.0000000 -0.0000094
183200.0000000 -0.0000297
41700.0000000 -0.0000916
11810.0000000 -0.0002753
3853.0000000 -0.0008427
1391.0000000 -0.0025382
542.5000000 -0.0072706
224.9000000 -0.0190949
97.9300000 -0.0450056
44.3100000 -0.0901063
20.6500000 -0.1429400
9.7290000 -0.1232733
4.2280000 0.1016495
1.9690000 0.4178921
0.8890000 0.4740231
0.3964000 0.1619561
S 16 1.00
1224000.0000000 0.0000014
183200.0000000 0.0000045
41700.0000000 0.0000138
11810.0000000 0.0000414
3853.0000000 0.0001269
1391.0000000 0.0003813
542.5000000 0.0010962
224.9000000 0.0028743
97.9300000 0.0068266
44.3100000 0.0137060
20.6500000 0.0222733
9.7290000 0.0194615
4.2280000 -0.0171479
1.9690000 -0.0774282
0.8890000 -0.1139147
0.3964000 -0.1380056
S 1 1.00
0.0699300 1.0000000
S 1 1.00
0.0328900 1.0000000
S 1 1.00
0.0161200 1.0000000
P 9 1.00
413.4000000 0.0009678
97.9800000 0.0075358
31.3700000 0.0359650
11.6200000 0.1187550
4.6710000 0.2614638
1.9180000 0.3782233
0.7775000 0.3344927
0.3013000 0.1267953
0.2275000 -0.0146216
P 9 1.00
413.4000000 -0.0000961
97.9800000 -0.0007513
31.3700000 -0.0035957
11.6200000 -0.0120397
4.6710000 -0.0267252
1.9180000 -0.0392593
0.7775000 -0.0375978
0.3013000 -0.0433062
0.2275000 0.0518049
P 1 1.00
0.0752700 1.0000000
P 1 1.00
0.0312600 1.0000000
P 1 1.00
0.0134200 1.0000000
D 1 1.00
0.1538000 1.0000000
D 1 1.00
0.0865000 1.0000000
D 1 1.00
0.0487000 1.0000000
F 1 1.00
0.1912000 1.0000000
F 1 1.00
0.1036000 1.0000000
G 1 1.00
0.1722000 1.0000000
****
Mg 0
S 13 1.00
327600.0000000 0.0001374
49050.0000000 0.0004833
11150.0000000 0.0017106
3152.0000000 0.0059767
1025.0000000 0.0199746
368.8000000 0.0599650
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****
Al 0
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Si 0
S 13 1.00
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P 0
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****
S 0
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****
Cl 0
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28430.0000000 0.0016638
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28430.0000000 0.0001427
8033.0000000 0.0004439
2608.0000000 0.0014057
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****
Ar 0
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142300.0000000 0.0000491
32360.0000000 0.0001536
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2970.0000000 0.0014670
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447.8000000 0.0045580
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****
Sc 0
S 21 1.00
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1260312.0000000 0.0001300
286798.4000000 0.0003520
81234.6900000 0.0008820
26503.1100000 0.0021990
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8417909.0000000 0.0000050
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286798.4000000 0.0000400
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26503.1100000 0.0002490
9568.7010000 0.0006330
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S 1 1.00
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P 17 1.00
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****
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S 21 1.00
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P 17 1.00
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840.5257000 0.0006150
357.6666000 0.0023560
163.7534000 0.0066770
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P 17 1.00
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P 1 1.00
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27.6493000 0.0152580
11.7778000 0.0502450
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2.5176000 0.2292800
1.1888100 0.3034060
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D 10 1.00
244.3470000 -0.0003720
72.2926000 -0.0032770
27.6493000 -0.0162790
11.7778000 -0.0543160
5.3373100 -0.1399110
2.5176000 -0.2390000
1.1888100 -0.2538070
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D 10 1.00
244.3470000 -0.0005750
72.2926000 -0.0050770
27.6493000 -0.0255170
11.7778000 -0.0868340
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D 10 1.00
244.3470000 -0.0007310
72.2926000 -0.0070950
27.6493000 -0.0331860
11.7778000 -0.1269420
5.3373100 -0.3250860
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F 1 1.00
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****
Cr 0
S 21 1.00
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375358.9000000 0.0004120
106323.6000000 0.0010120
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S 21 1.00
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34689.7600000 0.0002940
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375358.9000000 -0.0000110
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S 21 1.00
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375358.9000000 -0.0000220
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S 21 1.00
11016640.0000000 -0.0000050
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375358.9000000 -0.0000350
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34689.7600000 -0.0002080
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S 21 1.00
11016640.0000000 -0.0000050
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375358.9000000 -0.0000420
106323.6000000 -0.0000990
34689.7600000 -0.0002590
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0.4980420 0.4451650
0.1182470 -3.8882070
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S 1 1.00
0.0257600 1.0000000
P 17 1.00
31539.8900000 0.0000460
7460.2340000 0.0001840
2422.6220000 0.0007930
927.7547000 0.0030740
394.8041000 0.0107650
180.8027000 0.0327480
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44.0342700 0.1788510
22.7770400 0.2896740
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1.7470540 0.0020050
0.8850040 -0.0014380
0.4330280 -0.0009110
0.1739620 -0.0000520
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P 17 1.00
31539.8900000 -0.0000160
7460.2340000 -0.0000640
2422.6220000 -0.0002750
927.7547000 -0.0010700
394.8041000 -0.0037650
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1.7470540 0.4011900
0.8850040 0.3827710
0.4330280 0.1674310
0.1739620 0.0180400
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P 17 1.00
31539.8900000 0.0000040
7460.2340000 0.0000150
2422.6220000 0.0000650
927.7547000 0.0002520
394.8041000 0.0008930
180.8027000 0.0027370
87.4239300 0.0073310
44.0342700 0.0158860
22.7770400 0.0271800
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1.7470540 -0.1144660
0.8850040 -0.1329640
0.4330280 0.0047140
0.1739620 0.3440550
0.0728230 0.5412790
P 17 1.00
31539.8900000 0.0000050
7460.2340000 0.0000190
2422.6220000 0.0000830
927.7547000 0.0003250
394.8041000 0.0011440
180.8027000 0.0035350
87.4239300 0.0093750
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1.7470540 -0.1487620
0.8850040 -0.1732490
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0.1739620 0.5782720
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P 17 1.00
31539.8900000 0.0000100
7460.2340000 0.0000390
2422.6220000 0.0001790
927.7547000 0.0006500
394.8041000 0.0024720
180.8027000 0.0070230
87.4239300 0.0204050
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0.8850040 -0.4376700
0.4330280 1.1645370
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P 17 1.00
31539.8900000 -0.0000130
7460.2340000 -0.0000540
2422.6220000 -0.0002070
927.7547000 -0.0009320
394.8041000 -0.0027990
180.8027000 -0.0101970
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12.0154700 -0.1676820
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3.3811360 0.3109570
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0.8850040 -1.2795560
0.4330280 -0.8569200
0.1739620 2.0411650
0.0728230 -1.1202710
P 1 1.00
0.0299520 1.0000000
D 10 1.00
281.3120000 0.0003470
83.1885000 0.0030700
31.8396000 0.0153950
13.6026000 0.0513190
6.1829800 0.1296680
2.9227000 0.2347810
1.3821600 0.3080430
0.6394600 0.3080560
0.2848980 0.2239250
0.1200450 0.0946790
D 10 1.00
281.3120000 -0.0003940
83.1885000 -0.0034940
31.8396000 -0.0175900
13.6026000 -0.0596210
6.1829800 -0.1545140
2.9227000 -0.2603230
1.3821600 -0.2500610
0.6394600 0.0227810
0.2848980 0.4192340
0.1200450 0.4520610
D 10 1.00
281.3120000 -0.0005630
83.1885000 -0.0050080
31.8396000 -0.0254920
13.6026000 -0.0881820
6.1829800 -0.2353990
2.9227000 -0.3396410
1.3821600 -0.0376150
0.6394600 0.6602460
0.2848980 0.2965440
0.1200450 -0.6557610
D 10 1.00
281.3120000 0.0007970
83.1885000 0.0076390
31.8396000 0.0369700
13.6026000 0.1424390
6.1829800 0.3758710
2.9227000 0.3231850
1.3821600 -0.8334330
0.6394600 -0.3730540
0.2848980 1.2135530
0.1200450 -0.4829450
D 1 1.00
0.0462290 1.0000000
F 1 1.00
3.7289000 1.0000000
F 1 1.00
1.0824000 1.0000000
F 1 1.00
0.3142000 1.0000000
G 1 1.00
2.5880000 1.0000000
G 1 1.00
0.6848000 1.0000000
H 1 1.00
1.6472000 1.0000000
****
Mn 0
S 21 1.00
12210500.0000000 0.0000580
1828157.0000000 0.0001650
416030.3000000 0.0004380
117843.6000000 0.0010700
38448.1400000 0.0025760
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S 21 1.00
12210500.0000000 -0.0000280
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117843.6000000 -0.0005120
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0.5771300 -0.0008110
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S 21 1.00
12210500.0000000 0.0000070
1828157.0000000 0.0000190
416030.3000000 0.0000510
117843.6000000 0.0001250
38448.1400000 0.0003020
13881.7100000 0.0007350
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2246.4600000 0.0045200
980.1463000 0.0107630
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5.7763380 -0.3506890
2.6259590 0.2826890
1.2603220 0.6877440
0.5771300 0.3208270
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S 21 1.00
12210500.0000000 -0.0000020
1828157.0000000 -0.0000040
416030.3000000 -0.0000110
117843.6000000 -0.0000280
38448.1400000 -0.0000670
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210.0558000 -0.0102290
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1.2603220 -0.2334220
0.5771300 -0.2180350
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S 21 1.00
12210500.0000000 -0.0000030
1828157.0000000 -0.0000090
416030.3000000 -0.0000230
117843.6000000 -0.0000570
38448.1400000 -0.0001340
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2246.4600000 -0.0021450
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210.0558000 -0.0185180
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22.9393900 0.0172930
11.5226400 0.2491810
5.7763380 0.0803670
2.6259590 -0.0187700
1.2603220 -1.0968980
0.5771300 0.5280050
0.1365820 1.8057720
0.0635350 -1.1683710
S 21 1.00
12210500.0000000 -0.0000050
1828157.0000000 -0.0000140
416030.3000000 -0.0000370
117843.6000000 -0.0000910
38448.1400000 -0.0002130
13881.7100000 -0.0005440
5415.0020000 -0.0012540
2246.4600000 -0.0034240
980.1463000 -0.0072400
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210.0558000 -0.0294560
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1.2603220 -1.9645600
0.5771300 2.8395490
0.1365820 -0.9662380
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S 21 1.00
12210500.0000000 -0.0000060
1828157.0000000 -0.0000160
416030.3000000 -0.0000440
117843.6000000 -0.0001040
38448.1400000 -0.0002660
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2.6259590 -2.9729550
1.2603220 1.9405330
0.5771300 0.8065440
0.1365820 -3.8652740
0.0635350 5.3654950
S 1 1.00
0.0285210 1.0000000
P 17 1.00
35005.1200000 0.0000480
8279.4620000 0.0001870
2688.4650000 0.0007950
1029.4900000 0.0030450
438.0708000 0.0106220
200.6153000 0.0323120
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P 17 1.00
35005.1200000 -0.0000170
8279.4620000 -0.0000650
2688.4650000 -0.0002760
1029.4900000 -0.0010630
438.0708000 -0.0037280
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P 17 1.00
35005.1200000 -0.0000040
8279.4620000 -0.0000150
2688.4650000 -0.0000640
1029.4900000 -0.0002440
438.0708000 -0.0008620
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P 17 1.00
35005.1200000 0.0000050
8279.4620000 0.0000200
2688.4650000 0.0000870
1029.4900000 0.0003310
438.0708000 0.0011680
200.6153000 0.0035830
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P 17 1.00
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2688.4650000 0.0001890
1029.4900000 0.0006700
438.0708000 0.0025720
200.6153000 0.0072120
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0.9854550 -0.3911210
0.4818650 1.1724280
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P 17 1.00
35005.1200000 -0.0000150
8279.4620000 -0.0000600
2688.4650000 -0.0002330
1029.4900000 -0.0009920
438.0708000 -0.0031070
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0.9854550 -1.5463780
0.4818650 -0.4568530
0.18822219 1.7988000
0.07753957 -1.0962300
P 1 1.00
0.03154945 1.0000000
D 10 1.00
313.1090000 0.0003590
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313.1090000 -0.0007350
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35.4191000 -0.0338840
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220.1368000 0.0321420
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38282.0500000 -0.0000180
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2944.4500000 -0.0002850
1128.1580000 -0.0010820
480.3380000 -0.0037730
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2.1656690 0.4040100
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P 17 1.00
38282.0500000 0.0000040
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2944.4500000 0.0000620
1128.1580000 0.0002350
480.3380000 0.0008270
220.1368000 0.0025220
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P 17 1.00
38282.0500000 0.0000060
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39.7043000 0.0161760
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7.7890200 0.1367300
3.6995500 0.2420240
1.7553200 0.3084870
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D 10 1.00
350.9950000 -0.0003950
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39.7043000 -0.0179410
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1.7553200 -0.2412260
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350.9950000 -0.0005700
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D 10 1.00
350.9950000 -0.0008190
103.6670000 -0.0070130
39.7043000 -0.0378470
17.0310000 -0.1314140
7.7890200 -0.4094000
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489625.7000000 0.0004680
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S 21 1.00
0.1437022E+08 -0.0000030
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S 21 1.00
0.1437022E+08 -0.0000060
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489625.7000000 -0.0000470
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0.6872680 0.5436570
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9928.3060000 0.0001980
3224.9710000 0.0008160
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240.9762000 0.0319630
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3224.9710000 0.0000640
1235.2930000 0.0002400
525.8469000 0.0008410
240.9762000 0.0025640
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P 17 1.00
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3224.9710000 0.0001030
1235.2930000 0.0003800
525.8469000 0.0013410
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3224.9710000 0.0002170
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525.8469000 0.0028520
240.9762000 0.0080000
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2.3810480 -0.4386490
1.2062460 -0.2191060
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P 17 1.00
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3224.9710000 0.0002720
1235.2930000 0.0010650
525.8469000 0.0035430
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42.4255000 0.0173620
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4.0417900 0.2456560
1.9260300 0.3075020
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371.5660000 -0.0004600
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1.9260300 -0.2288420
0.8942810 0.1000240
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D 10 1.00
371.5660000 -0.0006110
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42.4255000 -0.0272350
18.3369000 -0.0942080
8.4573000 -0.2495960
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1.9260300 0.0830320
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D 10 1.00
371.5660000 -0.0009190
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42.4255000 -0.0410110
18.3369000 -0.1379990
8.4573000 -0.4392740
4.0417900 -0.2345360
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D 1 1.00
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45066.6200000 -0.0000200
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1326.6240000 -0.0011260
564.7414000 -0.0038860
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45066.6200000 0.0000040
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564.7414000 0.0007940
258.8288000 0.0024100
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432.2741887 -0.0007300
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48.83096424 -0.0340630
21.01674656 -0.1184390
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****
Cu 0
S 21 1.00
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0.0353030 1.0000000
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606.6041000 0.0015740
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556.3170000 -0.0003240
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D 10 1.00
556.3170000 0.0003890
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62.7973000 0.0189360
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12.6298000 0.1972720
6.1034100 0.3487360
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D 10 1.00
556.3170000 -0.0006030
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62.7973000 -0.0293200
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12.6298000 -0.3526730
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D 1 1.00
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5.9423000 1.0000000
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****
Zn 0
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P 13 1.00
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****
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S 18 1.00
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15011000.0000000 0.0000165
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144870.0000000 0.0002850
47261.0000000 0.0006694
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25217.0000000 0.0000224
5969.9000000 0.0000931
1938.9000000 0.0004028
741.6600000 0.0015268
314.5000000 0.0050679
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****
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51869.0000000 0.0052073
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16475000.0000000 0.0000171
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51869.0000000 0.0006779
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26607.0000000 -0.0000993
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26607.0000000 0.0000257
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782.1600000 0.0016974
331.6300000 0.0056053
151.1100000 0.0153694
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4.4500000 -0.1630600
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****
Kr 0
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35.5693540 0.4697271
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S 18 1.00
18226108.0000000 0.0000176
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175899.5800000 0.0002943
57387.4970000 0.0006806
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19.5767910 -0.0889368
9.7917610 0.2246505
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P 13 1.00
28600.8310000 0.0000281
6770.9912000 0.0001129
2199.0489000 0.0004774
841.1795700 0.0017895
356.7663300 0.0058901
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G 1 1.00
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****
|