/usr/share/psi/basis/3-21g.gbs is in psi4-data 4.0~beta5+dfsg-2.
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!
! 3-21G EMSL Basis Set Exchange Library 8/12/10 2:45 AM
! Elements References
! -------- ----------
! H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980)
! Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
! J. Am. Chem. Soc. 104, 2797 (1983).
! K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
! Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
! Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987).
! Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987).
! Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets.
! E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995)
!
****
H 0
S 2 1.00
5.4471780 0.1562850
0.8245470 0.9046910
S 1 1.00
0.1831920 1.0000000
****
He 0
S 2 1.00
13.6267000 0.1752300
1.9993500 0.8934830
S 1 1.00
0.3829930 1.0000000
****
Li 0
S 3 1.00
36.8382000 0.0696686
5.4817200 0.3813460
1.1132700 0.6817020
SP 2 1.00
0.5402050 -0.2631270 0.1615460
0.1022550 1.1433900 0.9156630
SP 1 1.00
0.0285650 1.0000000 1.0000000
****
Be 0
S 3 1.00
71.8876000 0.0644263
10.7289000 0.3660960
2.2220500 0.6959340
SP 2 1.00
1.2954800 -0.4210640 0.2051320
0.2688810 1.2240700 0.8825280
SP 1 1.00
0.0773500 1.0000000 1.0000000
****
B 0
S 3 1.00
116.4340000 0.0629605
17.4314000 0.3633040
3.6801600 0.6972550
SP 2 1.00
2.2818700 -0.3686620 0.2311520
0.4652480 1.1994400 0.8667640
SP 1 1.00
0.1243280 1.0000000 1.0000000
****
C 0
S 3 1.00
172.2560000 0.0617669
25.9109000 0.3587940
5.5333500 0.7007130
SP 2 1.00
3.6649800 -0.3958970 0.2364600
0.7705450 1.2158400 0.8606190
SP 1 1.00
0.1958570 1.0000000 1.0000000
****
N 0
S 3 1.00
242.7660000 0.0598657
36.4851000 0.3529550
7.8144900 0.7065130
SP 2 1.00
5.4252200 -0.4133010 0.2379720
1.1491500 1.2244200 0.8589530
SP 1 1.00
0.2832050 1.0000000 1.0000000
****
O 0
S 3 1.00
322.0370000 0.0592394
48.4308000 0.3515000
10.4206000 0.7076580
SP 2 1.00
7.4029400 -0.4044530 0.2445860
1.5762000 1.2215600 0.8539550
SP 1 1.00
0.3736840 1.0000000 1.0000000
****
F 0
S 3 1.00
413.8010000 0.0585483
62.2446000 0.3493080
13.4340000 0.7096320
SP 2 1.00
9.7775900 -0.4073270 0.2466800
2.0861700 1.2231400 0.8523210
SP 1 1.00
0.4823830 1.0000000 1.0000000
****
Ne 0
S 3 1.00
515.7240000 0.0581430
77.6538000 0.3479510
16.8136000 0.7107140
SP 2 1.00
12.4830000 -0.4099220 0.2474600
2.6645100 1.2243100 0.8517430
SP 1 1.00
0.6062500 1.0000000 1.0000000
****
Na 0
S 3 1.00
547.6130000 0.0674911
82.0678000 0.3935050
17.6917000 0.6656050
SP 3 1.00
17.5407000 -0.1119370 0.1282330
3.7939800 0.2546540 0.4715330
0.9064410 0.8444170 0.6042730
SP 2 1.00
0.5018240 -0.2196600 0.0090665
0.0609458 1.0891200 0.9972020
SP 1 1.00
0.0244349 1.0000000 1.0000000
****
Mg 0
S 3 1.00
652.8410000 0.0675982
98.3805000 0.3917780
21.2996000 0.6666610
SP 3 1.00
23.3727000 -0.1102460 0.1210140
5.1995300 0.1841190 0.4628100
1.3150800 0.8963990 0.6069070
SP 2 1.00
0.6113490 -0.3611010 0.0242633
0.1418410 1.2150500 0.9866730
SP 1 1.00
0.0464011 1.0000000 1.0000000
****
Al 0
S 3 1.00
775.7370000 0.0668347
116.9520000 0.3890610
25.3326000 0.6694680
SP 3 1.00
29.4796000 -0.1079020 0.1175740
6.6331400 0.1462450 0.4611740
1.7267500 0.9237300 0.6055350
SP 2 1.00
0.9461600 -0.3203270 0.0519383
0.2025060 1.1841200 0.9726600
SP 1 1.00
0.0639088 1.0000000 1.0000000
****
Si 0
S 3 1.00
910.6550000 0.0660823
137.3360000 0.3862290
29.7601000 0.6723800
SP 3 1.00
36.6716000 -0.1045110 0.1133550
8.3172900 0.1074100 0.4575780
2.2164500 0.9514460 0.6074270
SP 2 1.00
1.0791300 -0.3761080 0.0671030
0.3024220 1.2516500 0.9568830
SP 1 1.00
0.0933392 1.0000000 1.0000000
****
P 0
S 3 1.00
1054.9000000 0.0655410
159.1950000 0.3840360
34.5304000 0.6745410
SP 3 1.00
44.2866000 -0.1021300 0.1108510
10.1019000 0.0815920 0.4564950
2.7399700 0.9697880 0.6069360
SP 2 1.00
1.2186500 -0.3714950 0.0915820
0.3955460 1.2709900 0.9349240
SP 1 1.00
0.1228110 1.0000000 1.0000000
****
S 0
S 3 1.00
1210.6200000 0.0650070
182.7470000 0.3820400
39.6673000 0.6765450
SP 3 1.00
52.2236000 -0.1003100 0.1096460
11.9629000 0.0650880 0.4576490
3.2891100 0.9814550 0.6042610
SP 2 1.00
1.2238400 -0.2860890 0.1647770
0.4573030 1.2280600 0.8708550
SP 1 1.00
0.1422690 1.0000000 1.0000000
****
Cl 0
S 3 1.00
1376.4000000 0.0645827
207.8570000 0.3803630
45.1554000 0.6781900
SP 3 1.00
60.8014000 -0.0987639 0.1085980
13.9765000 0.0511338 0.4586820
3.8871000 0.9913370 0.6019620
SP 2 1.00
1.3529900 -0.2224010 0.2192160
0.5269550 1.1825200 0.8223210
SP 1 1.00
0.1667140 1.0000000 1.0000000
****
Ar 0
S 3 1.00
1553.7100000 0.0641707
234.6780000 0.3787970
51.0121000 0.6797520
SP 3 1.00
70.0453000 -0.0974661 0.1076190
16.1473000 0.0390569 0.4595760
4.5349200 0.9999160 0.6000410
SP 2 1.00
1.5420900 -0.1768660 0.2556870
0.6072670 1.1469000 0.7898420
SP 1 1.00
0.1953730 1.0000000 1.0000000
****
K 0
S 3 1.00
1721.1755000 0.0648747
260.0163300 0.3808593
56.6245540 0.6773681
SP 3 1.00
71.5572000 -0.1093429 0.1339654
15.4389400 0.1130640 0.5302673
4.4745510 0.9462575 0.5117992
SP 3 1.00
4.1212750 -0.2699730 0.01994922
1.1886210 0.3646323 0.43402130
0.3756740 0.8107533 0.64532260
SP 2 1.00
0.2445770 -0.2688250 0.0003081035
0.0389720 1.1289830 0.9998787
SP 1 1.00
0.0160630 1.0000000 1.0000000
****
Ca 0
S 3 1.00
1915.4348000 0.0646240
289.5332400 0.3798380
63.1063520 0.6783290
SP 3 1.00
80.3974400 -0.1093030 0.1354330
17.3307500 0.1089000 0.5372220
5.0836240 0.9492770 0.5018040
SP 3 1.00
4.7822290 -0.2816070 0.0190090
1.4625580 0.3410510 0.4360380
0.4792230 0.8381040 0.6386710
SP 2 1.00
0.4396820 -0.2697050 0.0003080
0.0591300 1.1132930 0.9998960
SP 1 1.00
0.0238970 1.0000000 1.0000000
****
Sc 0
S 3 1.00
2119.8870000 0.0644210
320.4299000 0.3791600
69.8989300 0.6789630
SP 3 1.00
89.7645000 -0.1093840 0.1363280
19.3851000 0.1050700 0.5418600
5.7314230 0.9522050 0.4950550
SP 3 1.00
5.4919380 -0.2852110 0.0176140
1.7437420 0.3241550 0.4336450
0.5662270 0.8565920 0.6425510
SP 2 1.00
0.5168020 -0.2626780 0.0003270
0.0672140 1.1080790 0.9998930
SP 1 1.00
0.0259850 1.0000000 1.0000000
D 2 1.00
5.7222150 0.2652360
1.3608490 0.8558610
D 1 1.00
0.3226520 1.0000000
****
Ti 0
S 3 1.00
2335.0200000 0.0642170
353.0441000 0.3784120
77.0584500 0.6796810
SP 3 1.00
99.5738700 -0.1094720 0.1372970
21.5467100 0.1019430 0.5458750
6.4139650 0.9546220 0.4890680
SP 3 1.00
6.2382790 -0.2861370 0.0192370
1.9961080 0.3218280 0.4404420
0.6464900 0.8595510 0.6356200
SP 2 1.00
0.5732850 -0.2424500 0.0002920
0.0731190 1.1000750 0.9999070
SP 1 1.00
0.0265380 1.0000000 1.0000000
D 2 1.00
7.0836660 0.2629210
1.7096340 0.8557720
D 1 1.00
0.4141230 1.0000000
****
V 0
S 3 1.00
2563.8770000 0.0639480
387.5340000 0.3775940
84.5982300 0.6805420
SP 3 1.00
109.7938000 -0.1098360 0.1384210
23.7692100 0.1007070 0.5504890
7.1229610 0.9556330 0.4824170
SP 3 1.00
6.9812040 -0.2884590 0.0218210
2.2198390 0.3364360 0.4567620
0.7198030 0.8481900 0.6186750
SP 2 1.00
0.6312620 -0.2364900 0.0001900
0.0800620 1.0977210 0.9999400
SP 1 1.00
0.0288650 1.0000000 1.0000000
D 2 1.00
8.3429170 0.2640620
2.0329440 0.8539660
D 1 1.00
0.4957120 1.0000000
****
Cr 0
S 3 1.00
2798.2940000 0.0638240
423.1370000 0.3770840
92.4388600 0.6809890
SP 3 1.00
120.2806000 -0.1177790 0.1398780
26.0372700 0.1014310 0.5559830
7.8441720 0.9571980 0.4748180
SP 3 1.00
7.7932760 -0.2888570 0.0221850
2.4971960 0.3351150 0.4616250
0.8051420 0.8502480 0.6145390
SP 2 1.00
0.7039210 -0.2322510 0.0001800
0.0861620 1.0936710 0.9999450
SP 1 1.00
0.0321990 1.0000000 1.0000000
D 2 1.00
9.6253390 0.2655960
2.3622640 0.8521560
D 1 1.00
0.5770940 1.0000000
****
Mn 0
S 3 1.00
3041.6860000 0.0637450
460.0901000 0.3767490
100.5958000 0.6812470
SP 3 1.00
131.7673000 -0.1102960 0.1404540
28.5691500 0.0981900 0.5578020
8.6605010 0.9576590 0.4715010
SP 3 1.00
8.5690810 -0.2917140 0.0242240
2.7681780 0.3439630 0.4686600
0.8872880 0.8451980 0.6074210
SP 2 1.00
0.7674430 -0.2300040 0.0003080
0.0920250 1.0914500 0.9999070
SP 1 1.00
0.0332650 1.0000000 1.0000000
D 2 1.00
11.0688400 0.2652720
2.7307070 0.8517950
D 1 1.00
0.6685090 1.0000000
****
Fe 0
S 3 1.00
3299.1840000 0.0635860
499.0886000 0.3762020
109.1614000 0.6817850
SP 3 1.00
143.4652000 -0.1105520 0.1411010
31.1685800 0.0968470 0.5603870
9.4836120 0.9587970 0.4676440
SP 3 1.00
9.4645650 -0.2920560 0.0237620
3.1003730 0.3375240 0.4689110
0.9864930 0.8519420 0.6083110
SP 2 1.00
0.8534120 -0.2279440 -0.0004260
0.0988120 1.0882870 1.0001240
SP 1 1.00
0.0364420 1.0000000 1.0000000
D 2 1.00
12.3544900 0.2686110
3.0556050 0.8492720
D 1 1.00
0.7385910 1.0000000
****
Co 0
S 3 1.00
3564.7620000 0.0634870
539.3908000 0.3758180
118.0449000 0.6821220
SP 3 1.00
155.4382000 -0.1109870 0.1420640
33.8156100 0.0967670 0.5634440
10.3332300 0.9589920 0.4630240
SP 3 1.00
10.3815200 -0.2922620 0.0263130
3.3827140 0.3432510 0.4769170
1.0769540 0.8469630 0.5991540
SP 2 1.00
0.9090150 -0.2174600 0.0002280
0.1050410 1.0849980 0.9999340
SP 1 1.00
0.0372570 1.0000000 1.0000000
D 2 1.00
13.7407000 0.2709550
3.4089830 0.8473420
D 1 1.00
0.8186410 1.0000000
****
Ni 0
S 3 1.00
3848.0050000 0.0632660
582.0307000 0.3751710
127.3674000 0.6828240
SP 3 1.00
168.2896000 -0.1111150 0.1424900
36.6563300 0.0953240 0.5655470
11.2321200 0.9601610 0.4599930
SP 3 1.00
11.3587700 -0.2920600 0.0261380
3.7388460 0.3375410 0.4765980
1.1824630 0.8525330 0.6003800
SP 2 1.00
0.9889040 -0.2136870 0.0002940
0.1110250 1.0819330 0.9999170
SP 1 1.00
0.0392580 1.0000000 1.0000000
D 2 1.00
15.2206900 0.2726060
3.7860200 0.8459280
D 1 1.00
0.9045570 1.0000000
****
Cu 0
S 3 1.00
4134.3020000 0.0631880
625.4912000 0.3748450
136.9556000 0.6831000
SP 3 1.00
181.4960000 -0.1113200 0.1430840
39.5743100 0.0944870 0.5677560
12.1624600 0.9608790 0.4567140
SP 3 1.00
12.3511100 -0.2922230 0.0277270
4.0496510 0.3429910 0.4835240
1.2792250 0.8479460 0.5929780
SP 2 1.00
1.0498040 -0.2065080 0.0001390
0.1169330 1.0792730 0.9999610
SP 1 1.00
0.0007510 1.0000000 1.0000000
D 2 1.00
16.7593800 0.2741120
4.1789770 0.8446250
D 1 1.00
0.9943270 1.0000000
****
Zn 0
S 3 1.00
4432.2880000 0.0630930
670.6601000 0.3745040
146.9024000 0.6834160
SP 3 1.00
195.0042000 -0.1116280 0.1438060
42.5688900 0.0943360 0.5700020
13.1214300 0.9611000 0.4533120
SP 3 1.00
13.4023100 -0.2917810 0.0287050
4.3999060 0.3426140 0.4862520
1.3851480 0.8482840 0.5902350
SP 2 1.00
1.1215580 -0.2023710 0.0003440
0.1229440 1.0770350 0.9999050
SP 1 1.00
0.0421930 1.0000000 1.0000000
D 2 1.00
18.3682000 0.2753860
4.5913040 0.8434770
D 1 1.00
1.0902030 1.0000000
****
Ga 0
S 3 1.00
4751.8979000 0.0628400
718.9205400 0.3736110
157.4459200 0.6843630
SP 3 1.00
209.5834000 -0.1115160 0.1442660
45.6917100 0.0926960 0.5731780
14.1329700 0.9622870 0.4490860
SP 3 1.00
14.5995400 0.2910290 0.0265620
4.8608420 -0.3231880 0.4833140
1.5491110 -0.8643910 0.5924300
SP 2 1.00
1.2679430 -0.2851310 0.0301830
0.1883990 1.1280220 0.9884660
SP 1 1.00
0.0572370 1.0000000 1.0000000
D 3 1.00
21.2925300 0.1619900
5.3931660 0.5116740
1.3338830 0.5898730
****
Ge 0
S 3 1.00
5073.7499000 0.0627250
767.7241700 0.3731670
168.1888100 0.6847870
SP 3 1.00
224.4360000 -0.1115150 0.1446400
48.9554300 0.0912000 0.5753800
15.1837000 0.9634490 0.4459950
SP 3 1.00
15.9125700 -0.2895650 0.0229730
5.4414370 0.2938830 0.4732450
1.7426030 0.8891990 0.6032780
SP 2 1.00
1.4665380 -0.3967340 0.0278930
0.2630930 1.1906700 0.9874900
SP 1 1.00
0.0848210 1.0000000 1.0000000
D 3 1.00
24.3214210 0.1577990
6.2238140 0.5114920
1.5887370 0.5857700
****
As 0
S 3 1.00
5407.6138000 0.0626010
818.1743600 0.3727790
179.2656900 0.6851840
SP 3 1.00
237.7783000 -0.1128380 0.1496800
54.2566200 0.0872270 0.5623220
16.3280300 0.9681880 0.4593230
SP 3 1.00
17.1018500 -0.2914540 0.0256860
5.8051440 0.2969620 0.4833970
1.9020840 0.8865790 0.5887850
SP 2 1.00
1.6754040 -0.5057610 0.0252820
0.3416560 1.2517640 0.9874330
SP 1 1.00
0.1136300 1.0000000 1.0000000
D 3 1.00
27.4372090 0.1544950
7.0840440 0.5114320
1.8558230 0.5821940
****
Se 0
S 3 1.00
5751.3215000 0.0624930
870.2572100 0.3723680
190.7294900 0.6855800
SP 3 1.00
255.0164000 -0.1119080 0.1461490
55.5765400 0.0909990 0.5813710
17.3566100 0.9636680 0.4374600
SP 3 1.00
18.4456800 -0.2917930 0.0244210
6.3287590 0.2846210 0.4833650
2.0967580 0.8973050 0.5879040
SP 2 1.00
1.8726330 -0.5677640 0.0282550
0.4174740 1.2941270 0.9849060
SP 1 1.00
0.1370910 1.0000000 1.0000000
D 3 1.00
30.6274640 0.1519860
7.9712760 0.5116400
2.1348100 0.5786940
****
Br 0
S 3 1.00
6103.2899000 0.0624180
923.6974300 0.3720410
202.5203100 0.6858730
SP 3 1.00
270.6015000 -0.1121490 0.1477510
58.2535700 0.0931450 0.6010560
18.4693300 0.9616790 0.4128700
SP 3 1.00
19.7614200 -0.2938700 0.0250070
6.8217520 0.2802660 0.4866100
2.2916290 0.9020360 0.5824230
SP 2 1.00
2.1312060 -0.6518030 0.0287080
0.4993540 1.3360120 0.9840700
SP 1 1.00
0.1647640 1.0000000 1.0000000
D 3 1.00
33.9650970 0.1496670
8.9008310 0.5117480
2.4284360 0.5759150
****
Kr 0
S 3 1.00
6446.6307000 0.0625400
976.8757000 0.3721070
214.4795500 0.6856110
SP 3 1.00
287.6446000 -0.1120610 0.1475280
62.6200900 0.0901390 0.5868920
19.6917400 0.9643300 0.4295070
SP 3 1.00
21.1232100 -0.2958170 0.0260700
7.3032860 0.2792170 0.4922500
2.4888500 0.9037300 0.5742740
SP 2 1.00
2.3613740 -0.7202450 0.0287750
0.5860160 1.3768460 0.9833390
SP 1 1.00
0.1944470 1.0000000 1.0000000
D 3 1.00
37.3681030 0.1479470
9.8543130 0.5121720
2.7327950 0.5729500
****
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